vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.11 16:23:32
running 64 mpi-ranks, on 1 nodes
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NPAR = 10
LORBIT = 12
SYSTEM = * Cs16Na7Y4AgIn3BiCl48 (P1) ~ ConfSearched 1.0 Cs2InAgCl6_mp-1096926_primitive.cif_2x2x2_7 (VASP)
NPAR = 1
PREC = Accurate
ENCUT = 500.000
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NWRITE = 1
NELM = 1000
METAGGA = MBJ
LASPH = .TRUE.
LMIXTAU = .TRUE.
ALGO = Damped
TIME = 0.4
ISPIN = 2
INIWAV = 1
ISTART = 0
NBANDS = 573
ICHARG = 1
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.46 1.54 0.99 1.62 1.44 1.34
NPAR = 64
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE Bi_d 06Sep2000
POTCAR: PAW_PBE Na_pv 19Sep2006
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE Y_sv 25May2007
POTCAR: PAW_PBE In_d 06Sep2000
POTCAR: PAW_PBE Ag 02Apr2005
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The value NPAR = 10 specified in the INCAR file was overwritten, |
| because it was not compatible with the 64 processes available: |
| NPAR = 64 |
| was used instead, please check that this makes sense for your |
| machine. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Cs_sv 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE Bi_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Na_pv 19Sep2006
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Y_sv 25May2007
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 3 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 7
number of lm-projection operators is LMMAX = 25
POTCAR: PAW_PBE In_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Ag 02Apr2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0019 (will be added to EATOM!!)
PAW_PBE Bi_d 06Sep2000 :
energy of atom 2 EATOM=-1959.2045
kinetic energy error for atom= 0.0049 (will be added to EATOM!!)
PAW_PBE Na_pv 19Sep2006 :
energy of atom 3 EATOM= -766.0439
kinetic energy error for atom= 0.0021 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 4 EATOM= -409.7259
kinetic energy error for atom= 0.0030 (will be added to EATOM!!)
PAW_PBE Y_sv 25May2007 :
energy of atom 5 EATOM=-1046.9140
kinetic energy error for atom= 0.0010 (will be added to EATOM!!)
PAW_PBE In_d 06Sep2000 :
energy of atom 6 EATOM=-1576.8302
kinetic energy error for atom= 0.0036 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 7 EATOM=-1037.2675
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
POSCAR: * Cs16Na7Y4AgIn3BiCl48 (P1) ~ ConfSearc
positions in direct lattice
No initial velocities read in
METAGGA = MBJ LMAXTAU = 6 LMIXTAU = T CMBJ = 1.0000
CMBJA = -0.0120
CMBJB = 1.0230
CMBJE = 0.5000
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.375 0.375 0.376- 41 3.74 36 3.74 50 3.74 38 3.74 51 3.74 31 3.74 37 3.74 34 3.74
52 3.75 29 3.76 27 3.77 30 3.77 22 4.56 20 4.56 19 4.57 75 4.59
2 0.127 0.127 0.123- 28 3.72 25 3.72 33 3.73 35 3.73 32 3.74 26 3.75 42 3.75 54 3.75
40 3.77 49 3.77 39 3.78 53 3.78 18 4.53 19 4.58 73 4.62 20 4.63
3 0.375 0.373 0.875- 35 3.72 56 3.73 36 3.73 25 3.73 33 3.74 57 3.74 58 3.74 43 3.75
30 3.75 28 3.75 47 3.76 44 3.76 19 4.49 21 4.55 18 4.56 76 4.60
4 0.124 0.125 0.625- 26 3.74 27 3.74 60 3.75 59 3.75 32 3.75 34 3.75 29 3.75 45 3.75
46 3.75 55 3.76 48 3.76 31 3.76 73 4.57 74 4.58 75 4.60 18 4.62
5 0.376 0.874 0.373- 42 3.72 64 3.73 41 3.74 63 3.74 62 3.74 39 3.74 25 3.74 29 3.76
48 3.76 43 3.77 26 3.77 46 3.77 20 4.52 23 4.53 21 4.59 18 4.60
6 0.124 0.624 0.124- 28 3.72 44 3.72 61 3.73 27 3.75 30 3.75 66 3.75 45 3.75 65 3.75
47 3.76 38 3.78 40 3.78 37 3.78 18 4.57 74 4.61 21 4.61 76 4.61
7 0.376 0.876 0.876- 69 3.72 42 3.72 35 3.73 70 3.74 40 3.75 68 3.75 32 3.75 31 3.75
37 3.75 48 3.78 45 3.78 47 3.79 24 4.57 75 4.60 20 4.61 76 4.61
8 0.126 0.624 0.627- 44 3.72 33 3.72 36 3.74 34 3.74 71 3.74 43 3.74 46 3.74 41 3.76
67 3.76 38 3.76 72 3.76 39 3.77 21 4.52 19 4.53 20 4.59 24 4.60
9 0.874 0.376 0.374- 62 3.73 51 3.73 65 3.73 61 3.73 54 3.74 53 3.74 58 3.75 60 3.75
28 3.75 55 3.75 27 3.76 26 3.76 22 4.52 23 4.53 74 4.59 73 4.59
10 0.624 0.124 0.123- 25 3.71 56 3.71 64 3.72 59 3.74 30 3.74 57 3.74 66 3.75 29 3.75
63 3.76 49 3.78 52 3.78 50 3.79 78 4.54 18 4.58 76 4.58 75 4.61
11 0.876 0.376 0.875- 71 3.73 33 3.73 54 3.73 68 3.74 67 3.74 32 3.75 49 3.75 34 3.75
52 3.75 60 3.77 59 3.77 57 3.78 24 4.58 74 4.59 76 4.59 22 4.61
12 0.624 0.126 0.628- 56 3.70 35 3.72 58 3.72 55 3.72 36 3.73 69 3.73 31 3.75 51 3.75
72 3.76 53 3.77 70 3.77 50 3.78 19 4.53 78 4.55 73 4.59 22 4.59
13 0.875 0.875 0.375- 70 3.75 67 3.75 72 3.75 50 3.75 38 3.75 66 3.75 40 3.75 49 3.75
63 3.75 39 3.76 65 3.76 53 3.76 75 4.59 74 4.60 73 4.60 24 4.62
14 0.626 0.626 0.125- 61 3.72 64 3.73 71 3.74 62 3.74 69 3.74 42 3.74 54 3.75 41 3.76
68 3.76 37 3.76 51 3.77 52 3.77 23 4.49 20 4.54 22 4.55 24 4.55
15 0.873 0.874 0.876- 69 3.71 64 3.72 71 3.73 61 3.73 72 3.74 56 3.74 66 3.74 44 3.76
59 3.76 55 3.77 45 3.77 46 3.78 24 4.54 23 4.58 73 4.60 21 4.64
16 0.625 0.623 0.625- 58 3.72 62 3.72 60 3.73 43 3.73 57 3.73 65 3.74 47 3.74 48 3.75
63 3.75 67 3.76 68 3.76 70 3.78 21 4.56 23 4.58 74 4.58 76 4.58
17 0.999 0.001 0.999- 45 2.67 49 2.67 66 2.68 32 2.68 40 2.68 59 2.70
18 0.250 0.250 0.247- 30 2.70 26 2.70 29 2.72 27 2.72 28 2.75 25 2.75 2 4.53 3 4.56
6 4.57 10 4.58 5 4.60 9 4.60 4 4.62 1 4.64
19 0.253 0.253 0.749- 32 2.70 36 2.71 31 2.72 34 2.72 35 2.75 33 2.75 3 4.49 8 4.53
12 4.53 1 4.57 2 4.58 7 4.62 11 4.62 4 4.66
20 0.255 0.748 0.252- 37 2.71 39 2.71 40 2.72 41 2.73 38 2.74 42 2.77 5 4.52 14 4.54
1 4.56 8 4.59 7 4.61 2 4.63 13 4.65
21 0.252 0.745 0.748- 45 2.69 47 2.70 46 2.70 43 2.72 48 2.73 44 2.76 8 4.52 3 4.55
16 4.56 5 4.59 6 4.61 15 4.64 4 4.65
22 0.748 0.255 0.252- 49 2.70 53 2.70 52 2.70 51 2.72 50 2.73 54 2.76 9 4.52 14 4.55
1 4.56 12 4.59 11 4.61 2 4.64 13 4.65
23 0.747 0.747 0.251- 66 2.69 62 2.71 65 2.72 63 2.72 64 2.75 61 2.75 14 4.49 5 4.53
9 4.53 16 4.58 15 4.58 6 4.62 10 4.62 13 4.66
24 0.750 0.750 0.753- 72 2.70 68 2.70 70 2.72 67 2.72 71 2.75 69 2.75 15 4.54 14 4.55
7 4.57 11 4.58 8 4.60 12 4.60 13 4.62 16 4.64
25 0.381 0.119 0.119- 78 2.52 18 2.75 10 3.71 2 3.72 3 3.73 5 3.74
26 0.122 0.123 0.378- 73 2.60 18 2.70 4 3.74 2 3.75 9 3.76 5 3.77
27 0.122 0.377 0.377- 74 2.60 18 2.72 4 3.74 6 3.75 9 3.76 1 3.77
28 0.119 0.381 0.119- 77 2.52 18 2.75 6 3.72 2 3.72 9 3.75 3 3.75
29 0.377 0.123 0.377- 75 2.60 18 2.72 4 3.75 10 3.75 5 3.76 1 3.76
30 0.378 0.377 0.122- 76 2.60 18 2.70 10 3.74 6 3.75 3 3.75 1 3.77
31 0.378 0.123 0.623- 75 2.60 19 2.72 1 3.74 12 3.75 7 3.75 4 3.76
32 0.126 0.126 0.874- 17 2.68 19 2.70 2 3.74 11 3.75 7 3.75 4 3.75
33 0.119 0.381 0.881- 77 2.52 19 2.75 8 3.72 2 3.73 11 3.73 3 3.74
34 0.123 0.378 0.623- 74 2.60 19 2.72 8 3.74 1 3.74 11 3.75 4 3.75
35 0.381 0.119 0.881- 78 2.52 19 2.75 3 3.72 12 3.72 7 3.73 2 3.73
36 0.382 0.381 0.619- 79 2.52 19 2.71 12 3.73 3 3.73 1 3.74 8 3.74
37 0.379 0.622 0.122- 76 2.60 20 2.71 1 3.74 7 3.75 14 3.76 6 3.78
38 0.123 0.622 0.378- 74 2.60 20 2.74 1 3.74 13 3.75 8 3.76 6 3.78
39 0.122 0.878 0.378- 73 2.60 20 2.71 5 3.74 13 3.76 8 3.77 2 3.78
40 0.125 0.875 0.125- 17 2.68 20 2.72 7 3.75 13 3.75 2 3.77 6 3.78
41 0.382 0.618 0.382- 79 2.52 20 2.73 1 3.74 5 3.74 8 3.76 14 3.76
42 0.382 0.882 0.118- 78 2.52 20 2.77 5 3.72 7 3.72 14 3.74 2 3.75
43 0.382 0.618 0.619- 79 2.51 21 2.72 16 3.73 8 3.74 3 3.75 5 3.77
44 0.119 0.618 0.881- 77 2.51 21 2.76 8 3.72 6 3.72 15 3.76 3 3.76
45 0.126 0.874 0.874- 17 2.67 21 2.69 6 3.75 4 3.75 15 3.77 7 3.78
46 0.123 0.877 0.623- 73 2.60 21 2.70 8 3.74 4 3.75 5 3.77 15 3.78
47 0.378 0.622 0.877- 76 2.60 21 2.70 16 3.74 6 3.76 3 3.76 7 3.79
48 0.378 0.877 0.622- 75 2.60 21 2.73 16 3.75 4 3.76 5 3.76 7 3.78
49 0.874 0.126 0.126- 17 2.67 22 2.70 11 3.75 13 3.75 2 3.77 10 3.78
50 0.622 0.123 0.378- 75 2.60 22 2.73 1 3.74 13 3.75 12 3.78 10 3.79
51 0.619 0.381 0.382- 79 2.51 22 2.72 9 3.73 1 3.74 12 3.75 14 3.77
52 0.623 0.378 0.123- 76 2.60 22 2.70 1 3.75 11 3.75 14 3.77 10 3.78
53 0.877 0.123 0.378- 73 2.60 22 2.70 9 3.74 13 3.76 12 3.77 2 3.78
54 0.881 0.382 0.119- 77 2.51 22 2.76 11 3.73 9 3.74 14 3.75 2 3.75
55 0.875 0.125 0.624- 73 2.62 80 2.66 12 3.72 9 3.75 4 3.76 15 3.77
56 0.620 0.121 0.879- 78 2.53 80 2.71 12 3.70 10 3.71 3 3.73 15 3.74
57 0.623 0.376 0.875- 76 2.62 80 2.66 16 3.73 3 3.74 10 3.74 11 3.78
58 0.621 0.379 0.621- 79 2.54 80 2.67 12 3.72 16 3.72 3 3.74 9 3.75
59 0.871 0.128 0.872- 80 2.64 17 2.70 10 3.74 4 3.75 15 3.76 11 3.77
60 0.876 0.377 0.623- 74 2.61 80 2.71 16 3.73 9 3.75 4 3.75 11 3.77
61 0.881 0.619 0.119- 77 2.52 23 2.75 14 3.72 6 3.73 15 3.73 9 3.73
62 0.619 0.618 0.382- 79 2.52 23 2.71 16 3.72 9 3.73 5 3.74 14 3.74
63 0.622 0.877 0.377- 75 2.60 23 2.72 5 3.74 16 3.75 13 3.75 10 3.76
64 0.619 0.881 0.119- 78 2.52 23 2.75 15 3.72 10 3.72 14 3.73 5 3.73
65 0.877 0.622 0.378- 74 2.60 23 2.72 9 3.73 16 3.74 6 3.75 13 3.76
66 0.874 0.874 0.126- 17 2.68 23 2.69 15 3.74 10 3.75 6 3.75 13 3.75
67 0.877 0.622 0.623- 74 2.60 24 2.72 11 3.74 13 3.75 8 3.76 16 3.76
68 0.623 0.622 0.877- 76 2.60 24 2.70 11 3.74 7 3.75 14 3.76 16 3.76
69 0.619 0.881 0.881- 78 2.52 24 2.75 15 3.71 7 3.72 12 3.73 14 3.74
70 0.623 0.877 0.623- 75 2.60 24 2.72 7 3.74 13 3.75 12 3.77 16 3.78
71 0.881 0.619 0.881- 77 2.52 24 2.75 11 3.73 15 3.73 14 3.74 8 3.74
72 0.877 0.878 0.623- 73 2.60 24 2.70 15 3.74 13 3.75 12 3.76 8 3.76
73 0.999 0.001 0.501- 53 2.60 46 2.60 72 2.60 26 2.60 39 2.60 55 2.62 4 4.57 12 4.59
9 4.59 15 4.60 13 4.60 8 4.62 5 4.62 2 4.62
74 0.999 0.499 0.501- 67 2.60 27 2.60 65 2.60 34 2.60 38 2.60 60 2.61 4 4.58 16 4.58
11 4.59 9 4.59 13 4.60 1 4.60 6 4.61 8 4.61
75 0.500 1.000 0.500- 50 2.60 48 2.60 70 2.60 29 2.60 31 2.60 63 2.60 13 4.59 1 4.59
4 4.60 7 4.60 5 4.60 16 4.61 10 4.61 12 4.62
76 0.501 0.499 0.999- 47 2.60 52 2.60 30 2.60 68 2.60 37 2.60 57 2.62 16 4.58 10 4.58
11 4.59 3 4.60 1 4.61 6 4.61 7 4.61 14 4.62
77 0.000 0.500 0.000- 44 2.51 54 2.51 28 2.52 71 2.52 61 2.52 33 2.52
78 0.501 0.001 0.999- 25 2.52 69 2.52 35 2.52 64 2.52 42 2.52 56 2.53 10 4.54 12 4.55
79 0.501 0.499 0.501- 51 2.51 43 2.51 36 2.52 62 2.52 41 2.52 58 2.54
80 0.745 0.251 0.749- 59 2.64 57 2.66 55 2.66 58 2.67 60 2.71 56 2.71
LATTYP: Found a triclinic cell.
ALAT = 25.9634785069
B/A-ratio = 0.5773060077
C/A-ratio = 0.8159429151
COS(alpha) = 0.0000180692
COS(beta) = 0.4080484117
COS(gamma) = 0.8661499604
Lattice vectors:
A1 = ( 7.5030070500, 4.3301186700, -24.4756445000)
A2 = ( 7.4967236800, -4.3227311700, -12.2384401300)
A3 = ( -14.9786357100, 8.6505176900, -12.2311578500)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2379.3595
direct lattice vectors reciprocal lattice vectors
14.984919080 0.002332150 -0.006046520 0.066728776 -0.038544590 -0.027220373
7.494478770 12.977913160 -0.004810760 -0.000022981 0.077057167 -0.027231387
7.488195400 4.325063320 12.232393610 0.000032975 0.000011252 0.081725984
length of vectors
14.984920481 14.986442712 14.980343671 0.081727374 0.081727327 0.081725992
position of ions in fractional coordinates (direct lattice)
0.375446800 0.375454250 0.375572340
0.126861460 0.126714550 0.123299940
0.375370680 0.373240070 0.874676420
0.124452040 0.125415380 0.624880530
0.376340820 0.874388710 0.373056990
0.124208630 0.623870810 0.124300840
0.376165390 0.875838390 0.875686010
0.125647610 0.623693190 0.626807980
0.873837550 0.376015310 0.374369350
0.624064610 0.124423290 0.123348850
0.875619760 0.375910090 0.875402390
0.623949950 0.126146320 0.627517010
0.874803740 0.874907970 0.375322880
0.626022650 0.626233080 0.124767230
0.872657460 0.874238320 0.876456420
0.624909260 0.623408780 0.624686500
0.998720430 0.001207310 0.998791470
0.249977190 0.250034710 0.247369340
0.253407470 0.253353690 0.749299610
0.254731950 0.747970550 0.252028120
0.252099150 0.745315030 0.747928420
0.747914020 0.254642330 0.252116610
0.746636260 0.746596250 0.250748880
0.750015870 0.749999360 0.752591910
0.381455240 0.119092190 0.118544860
0.122253080 0.122867440 0.377558520
0.122493330 0.377138070 0.377297320
0.118793400 0.381205640 0.118800210
0.377225180 0.122735370 0.377059260
0.377664260 0.377162320 0.122110020
0.377650020 0.123234680 0.622566080
0.126155110 0.126368100 0.873927010
0.119046270 0.381235130 0.880948690
0.122968940 0.377549710 0.622734770
0.381339060 0.119325970 0.880720560
0.381632540 0.381006810 0.619041720
0.378631930 0.621622860 0.122199800
0.122578150 0.621772100 0.378245140
0.122426650 0.877792910 0.378381280
0.125311650 0.874949390 0.125060280
0.382204890 0.617841460 0.382143880
0.382128810 0.881806300 0.118175690
0.381948900 0.618006210 0.618889550
0.118691900 0.618441440 0.881290750
0.125978830 0.873727780 0.873881740
0.122562190 0.877181960 0.622524870
0.378003630 0.621706500 0.876882700
0.377761990 0.876925360 0.622185350
0.873901590 0.126412210 0.125976720
0.622204440 0.123109260 0.377777620
0.618880060 0.381170540 0.381932140
0.622552430 0.377778450 0.122535880
0.876897930 0.123397410 0.377988490
0.881270030 0.381587830 0.118682850
0.874671940 0.124728240 0.623939020
0.619957310 0.120567810 0.879446920
0.623310260 0.376055200 0.875275940
0.620629790 0.379160460 0.620852020
0.871069320 0.128333840 0.871656350
0.875571380 0.376779920 0.623200930
0.880909500 0.618775770 0.119035030
0.619086210 0.618216440 0.381731430
0.622300500 0.876779320 0.377426810
0.619179470 0.881207160 0.118737900
0.876685250 0.622111000 0.377604230
0.873667200 0.873750510 0.125950600
0.877193370 0.622474530 0.623088360
0.622908640 0.622212840 0.877394680
0.619099590 0.881414200 0.880945870
0.622759090 0.877238150 0.622964610
0.881183970 0.618780550 0.881216340
0.877202070 0.877625440 0.623065530
0.999056500 0.000897250 0.500895910
0.999310040 0.499346610 0.500654320
0.500026090 0.999991900 0.500011780
0.500854770 0.499102400 0.999099310
0.000020510 0.499991180 0.000008760
0.500849150 0.000902950 0.999095980
0.501013410 0.498932340 0.501065730
0.745011480 0.251454860 0.748545850
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Explicit k-points
Read explicit list of k-points.
Found 53 k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 0.037037
0.333333 0.000000 0.000000 0.074074
0.000000 0.333333 0.000000 0.074074
0.333333 0.333333 0.000000 0.074074
-0.333333 0.333333 0.000000 0.074074
0.000000 0.000000 0.333333 0.074074
0.333333 0.000000 0.333333 0.074074
-0.333333 0.000000 0.333333 0.074074
0.000000 0.333333 0.333333 0.074074
0.333333 0.333333 0.333333 0.074074
-0.333333 0.333333 0.333333 0.074074
0.000000 -0.333333 0.333333 0.074074
0.333333 -0.333333 0.333333 0.074074
-0.333333 -0.333333 0.333333 0.074074
0.250000 0.125000 0.375000 0.000000
0.250000 0.140625 0.359375 0.000000
0.250000 0.156250 0.343750 0.000000
0.250000 0.171875 0.328125 0.000000
0.250000 0.187500 0.312500 0.000000
0.250000 0.203125 0.296875 0.000000
0.250000 0.218750 0.281250 0.000000
0.250000 0.234375 0.265625 0.000000
0.250000 0.250000 0.250000 0.000000
0.225000 0.225000 0.225000 0.000000
0.200000 0.200000 0.200000 0.000000
0.175000 0.175000 0.175000 0.000000
0.150000 0.150000 0.150000 0.000000
0.125000 0.125000 0.125000 0.000000
0.100000 0.100000 0.100000 0.000000
0.075000 0.075000 0.075000 0.000000
0.050000 0.050000 0.050000 0.000000
0.025000 0.025000 0.025000 0.000000
0.000000 0.000000 0.000000 0.000000
0.022727 0.000000 0.022727 0.000000
0.045455 0.000000 0.045455 0.000000
0.068182 0.000000 0.068182 0.000000
0.090909 0.000000 0.090909 0.000000
0.113636 0.000000 0.113636 0.000000
0.136364 0.000000 0.136364 0.000000
0.159091 0.000000 0.159091 0.000000
0.181818 0.000000 0.181818 0.000000
0.204545 0.000000 0.204545 0.000000
0.227273 0.000000 0.227273 0.000000
0.250000 0.000000 0.250000 0.000000
0.250000 0.025000 0.275000 0.000000
0.250000 0.050000 0.300000 0.000000
0.250000 0.075000 0.325000 0.000000
0.250000 0.100000 0.350000 0.000000
0.250000 0.125000 0.375000 0.000000
0.234375 0.140625 0.375000 0.000000
0.218750 0.156250 0.375000 0.000000
0.203125 0.171875 0.375000 0.000000
0.187500 0.187500 0.375000 0.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 0.037037
0.022243 -0.012848 -0.009073 0.074074
-0.000008 0.025686 -0.009077 0.074074
0.022235 0.012838 -0.018151 0.074074
-0.022251 0.038534 -0.000004 0.074074
0.000011 0.000004 0.027242 0.074074
0.022254 -0.012844 0.018169 0.074074
-0.022232 0.012852 0.036315 0.074074
0.000003 0.025689 0.018165 0.074074
0.022246 0.012841 0.009091 0.074074
-0.022240 0.038538 0.027238 0.074074
0.000019 -0.025682 0.036319 0.074074
0.022262 -0.038530 0.027246 0.074074
-0.022224 -0.012834 0.045393 0.074074
0.016692 0.000000 0.020438 0.000000
0.016691 0.001204 0.018736 0.000000
0.016690 0.002408 0.017033 0.000000
0.016689 0.003612 0.015331 0.000000
0.016688 0.004816 0.013628 0.000000
0.016687 0.006019 0.011926 0.000000
0.016686 0.007223 0.010223 0.000000
0.016686 0.008427 0.008521 0.000000
0.016685 0.009631 0.006819 0.000000
0.015016 0.008668 0.006137 0.000000
0.013348 0.007705 0.005455 0.000000
0.011679 0.006742 0.004773 0.000000
0.010011 0.005779 0.004091 0.000000
0.008342 0.004815 0.003409 0.000000
0.006674 0.003852 0.002727 0.000000
0.005005 0.002889 0.002046 0.000000
0.003337 0.001926 0.001364 0.000000
0.001668 0.000963 0.000682 0.000000
0.000000 0.000000 0.000000 0.000000
0.001517 -0.000876 0.001239 0.000000
0.003035 -0.001752 0.002478 0.000000
0.004552 -0.002627 0.003716 0.000000
0.006069 -0.003503 0.004955 0.000000
0.007587 -0.004379 0.006194 0.000000
0.009104 -0.005255 0.007433 0.000000
0.010621 -0.006130 0.008671 0.000000
0.012139 -0.007006 0.009910 0.000000
0.013656 -0.007882 0.011149 0.000000
0.015173 -0.008758 0.012388 0.000000
0.016690 -0.009633 0.013626 0.000000
0.016691 -0.007707 0.014989 0.000000
0.016691 -0.005780 0.016351 0.000000
0.016691 -0.003853 0.017713 0.000000
0.016691 -0.001926 0.019076 0.000000
0.016692 0.000000 0.020438 0.000000
0.015649 0.001806 0.020438 0.000000
0.014606 0.003613 0.020438 0.000000
0.013563 0.005419 0.020438 0.000000
0.012520 0.007225 0.020438 0.000000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The number of bands has been changed from the values supplied in |
| the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 573. Now, NBANDS = 576. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 53 k-points in BZ NKDIM = 53 number of bands NBANDS= 576
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 7 non local SUM 2l+1 LMDIM = 25
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 42762
dimension x,y,z NGX = 112 NGY = 112 NGZ = 112
dimension x,y,z NGXF= 224 NGYF= 224 NGZF= 224
support grid NGXF= 224 NGYF= 224 NGZF= 224
ions per type = 16 1 7 48 4 3 1
NGX,Y,Z is equivalent to a cutoff of 12.43, 12.42, 12.43 a.u.
NGXF,Y,Z is equivalent to a cutoff of 24.85, 24.85, 24.86 a.u.
SYSTEM = unknown system
POSCAR = * Cs16Na7Y4AgIn3BiCl48 (P1) ~ ConfSearc
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 1 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = T aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 27.32 27.32 27.31*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 470.9 eV augmentation charge cutoff
NELM = 1000; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
ROPT = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-03 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 0 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.513E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 132.90208.98 22.99 35.45 88.91114.82107.87
Ionic Valenz
ZVAL = 9.00 15.00 7.00 7.00 11.00 13.00 11.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.46 1.54 0.99 1.62 1.44 1.34
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 638.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 53 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.43E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 29.74 200.71
Fermi-wavevector in a.u.,A,eV,Ry = 1.055670 1.994928 15.162878 1.114440
Thomas-Fermi vector in A = 2.190877
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 12 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 257
reciprocal scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 2379.36
direct lattice vectors reciprocal lattice vectors
14.984919080 0.002332150 -0.006046520 0.066728776 -0.038544590 -0.027220373
7.494478770 12.977913160 -0.004810760 -0.000022981 0.077057167 -0.027231387
7.488195400 4.325063320 12.232393610 0.000032975 0.000011252 0.081725984
length of vectors
14.984920481 14.986442712 14.980343671 0.081727374 0.081727327 0.081725992
k-points in units of 2pi/SCALE and weight: Explicit k-points
0.00000000 0.00000000 0.00000000 0.037
0.02224292 -0.01284820 -0.00907346 0.074
-0.00000766 0.02568572 -0.00907713 0.074
0.02223526 0.01283752 -0.01815058 0.074
-0.02225058 0.03853392 -0.00000367 0.074
0.00001099 0.00000375 0.02724199 0.074
0.02225391 -0.01284444 0.01816854 0.074
-0.02223193 0.01285195 0.03631545 0.074
0.00000333 0.02568947 0.01816486 0.074
0.02224625 0.01284128 0.00909141 0.074
-0.02223959 0.03853767 0.02723832 0.074
0.00001865 -0.02568197 0.03631912 0.074
0.02226157 -0.03853016 0.02724566 0.074
-0.02222427 -0.01283377 0.04539258 0.074
0.01669169 0.00000022 0.02043823 0.000
0.01669081 0.00120406 0.01873577 0.000
0.01668994 0.00240790 0.01703331 0.000
0.01668906 0.00361175 0.01533085 0.000
0.01668819 0.00481559 0.01362839 0.000
0.01668732 0.00601943 0.01192593 0.000
0.01668644 0.00722327 0.01022347 0.000
0.01668557 0.00842711 0.00852101 0.000
0.01668469 0.00963096 0.00681856 0.000
0.01501622 0.00866786 0.00613670 0.000
0.01334775 0.00770477 0.00545484 0.000
0.01167928 0.00674167 0.00477299 0.000
0.01001082 0.00577857 0.00409113 0.000
0.00834235 0.00481548 0.00340928 0.000
0.00667388 0.00385238 0.00272742 0.000
0.00500541 0.00288929 0.00204557 0.000
0.00333694 0.00192619 0.00136371 0.000
0.00166847 0.00096310 0.00068186 0.000
0.00000000 0.00000000 0.00000000 0.000
0.00151731 -0.00087576 0.00123877 0.000
0.00303462 -0.00175151 0.00247753 0.000
0.00455194 -0.00262727 0.00371629 0.000
0.00606925 -0.00350303 0.00495506 0.000
0.00758657 -0.00437879 0.00619382 0.000
0.00910387 -0.00525454 0.00743258 0.000
0.01062119 -0.00613030 0.00867135 0.000
0.01213850 -0.00700606 0.00991011 0.000
0.01365582 -0.00788182 0.01114888 0.000
0.01517312 -0.00875758 0.01238764 0.000
0.01669044 -0.00963333 0.01362640 0.000
0.01669069 -0.00770662 0.01498877 0.000
0.01669094 -0.00577991 0.01635113 0.000
0.01669119 -0.00385320 0.01771350 0.000
0.01669144 -0.00192649 0.01907586 0.000
0.01669169 0.00000022 0.02043823 0.000
0.01564869 0.00180650 0.02043806 0.000
0.01460569 0.00361277 0.02043788 0.000
0.01356270 0.00541905 0.02043771 0.000
0.01251970 0.00722533 0.02043754 0.000
k-points in reciprocal lattice and weights: Explicit k-points
0.00000000 0.00000000 0.00000000 0.037
0.33333330 0.00000000 0.00000000 0.074
0.00000000 0.33333330 0.00000000 0.074
0.33333330 0.33333330 0.00000000 0.074
-0.33333330 0.33333330 0.00000000 0.074
0.00000000 0.00000000 0.33333330 0.074
0.33333330 0.00000000 0.33333330 0.074
-0.33333330 0.00000000 0.33333330 0.074
0.00000000 0.33333330 0.33333330 0.074
0.33333330 0.33333330 0.33333330 0.074
-0.33333330 0.33333330 0.33333330 0.074
0.00000000 -0.33333330 0.33333330 0.074
0.33333330 -0.33333330 0.33333330 0.074
-0.33333330 -0.33333330 0.33333330 0.074
0.25000000 0.12500000 0.37500000 0.000
0.25000000 0.14062500 0.35937500 0.000
0.25000000 0.15625000 0.34375000 0.000
0.25000000 0.17187500 0.32812500 0.000
0.25000000 0.18750000 0.31250000 0.000
0.25000000 0.20312500 0.29687500 0.000
0.25000000 0.21875000 0.28125000 0.000
0.25000000 0.23437500 0.26562500 0.000
0.25000000 0.25000000 0.25000000 0.000
0.22500000 0.22500000 0.22500000 0.000
0.20000000 0.20000000 0.20000000 0.000
0.17500000 0.17500000 0.17500000 0.000
0.15000000 0.15000000 0.15000000 0.000
0.12500000 0.12500000 0.12500000 0.000
0.10000000 0.10000000 0.10000000 0.000
0.07500000 0.07500000 0.07500000 0.000
0.05000000 0.05000000 0.05000000 0.000
0.02500000 0.02500000 0.02500000 0.000
0.00000000 0.00000000 0.00000000 0.000
0.02272730 0.00000000 0.02272730 0.000
0.04545450 0.00000000 0.04545450 0.000
0.06818180 0.00000000 0.06818180 0.000
0.09090910 0.00000000 0.09090910 0.000
0.11363640 0.00000000 0.11363640 0.000
0.13636360 0.00000000 0.13636360 0.000
0.15909090 0.00000000 0.15909090 0.000
0.18181820 0.00000000 0.18181820 0.000
0.20454550 0.00000000 0.20454550 0.000
0.22727270 0.00000000 0.22727270 0.000
0.25000000 0.00000000 0.25000000 0.000
0.25000000 0.02500000 0.27500000 0.000
0.25000000 0.05000000 0.30000000 0.000
0.25000000 0.07500000 0.32500000 0.000
0.25000000 0.10000000 0.35000000 0.000
0.25000000 0.12500000 0.37500000 0.000
0.23437500 0.14062500 0.37500000 0.000
0.21875000 0.15625000 0.37500000 0.000
0.20312500 0.17187500 0.37500000 0.000
0.18750000 0.18750000 0.37500000 0.000
position of ions in fractional coordinates (direct lattice)
0.37544680 0.37545425 0.37557234
0.12686146 0.12671455 0.12329994
0.37537068 0.37324007 0.87467642
0.12445204 0.12541538 0.62488053
0.37634082 0.87438871 0.37305699
0.12420863 0.62387081 0.12430084
0.37616539 0.87583839 0.87568601
0.12564761 0.62369319 0.62680798
0.87383755 0.37601531 0.37436935
0.62406461 0.12442329 0.12334885
0.87561976 0.37591009 0.87540239
0.62394995 0.12614632 0.62751701
0.87480374 0.87490797 0.37532288
0.62602265 0.62623308 0.12476723
0.87265746 0.87423832 0.87645642
0.62490926 0.62340878 0.62468650
0.99872043 0.00120731 0.99879147
0.24997719 0.25003471 0.24736934
0.25340747 0.25335369 0.74929961
0.25473195 0.74797055 0.25202812
0.25209915 0.74531503 0.74792842
0.74791402 0.25464233 0.25211661
0.74663626 0.74659625 0.25074888
0.75001587 0.74999936 0.75259191
0.38145524 0.11909219 0.11854486
0.12225308 0.12286744 0.37755852
0.12249333 0.37713807 0.37729732
0.11879340 0.38120564 0.11880021
0.37722518 0.12273537 0.37705926
0.37766426 0.37716232 0.12211002
0.37765002 0.12323468 0.62256608
0.12615511 0.12636810 0.87392701
0.11904627 0.38123513 0.88094869
0.12296894 0.37754971 0.62273477
0.38133906 0.11932597 0.88072056
0.38163254 0.38100681 0.61904172
0.37863193 0.62162286 0.12219980
0.12257815 0.62177210 0.37824514
0.12242665 0.87779291 0.37838128
0.12531165 0.87494939 0.12506028
0.38220489 0.61784146 0.38214388
0.38212881 0.88180630 0.11817569
0.38194890 0.61800621 0.61888955
0.11869190 0.61844144 0.88129075
0.12597883 0.87372778 0.87388174
0.12256219 0.87718196 0.62252487
0.37800363 0.62170650 0.87688270
0.37776199 0.87692536 0.62218535
0.87390159 0.12641221 0.12597672
0.62220444 0.12310926 0.37777762
0.61888006 0.38117054 0.38193214
0.62255243 0.37777845 0.12253588
0.87689793 0.12339741 0.37798849
0.88127003 0.38158783 0.11868285
0.87467194 0.12472824 0.62393902
0.61995731 0.12056781 0.87944692
0.62331026 0.37605520 0.87527594
0.62062979 0.37916046 0.62085202
0.87106932 0.12833384 0.87165635
0.87557138 0.37677992 0.62320093
0.88090950 0.61877577 0.11903503
0.61908621 0.61821644 0.38173143
0.62230050 0.87677932 0.37742681
0.61917947 0.88120716 0.11873790
0.87668525 0.62211100 0.37760423
0.87366720 0.87375051 0.12595060
0.87719337 0.62247453 0.62308836
0.62290864 0.62221284 0.87739468
0.61909959 0.88141420 0.88094587
0.62275909 0.87723815 0.62296461
0.88118397 0.61878055 0.88121634
0.87720207 0.87762544 0.62306553
0.99905650 0.00089725 0.50089591
0.99931004 0.49934661 0.50065432
0.50002609 0.99999190 0.50001178
0.50085477 0.49910240 0.99909931
0.00002051 0.49999118 0.00000876
0.50084915 0.00090295 0.99909598
0.50101341 0.49893234 0.50106573
0.74501148 0.25145486 0.74854585
position of ions in cartesian coordinates (Angst):
11.25223289 6.49786240 4.59007233
3.77396226 2.17806633 1.50687673
14.97188699 8.62778354 10.69532100
7.48405416 4.33056801 7.64242876
14.98604799 12.96211353 4.55689791
7.46763179 8.63443987 1.51674448
18.75806810 15.15482928 10.70524801
11.25073527 10.80551329 7.66360176
18.71577458 6.50110310 4.57234065
11.20770568 2.14970165 1.50447969
22.49352559 8.66674135 10.70116374
14.99421042 4.35262193 7.67165548
22.47633353 12.97981505 4.58159871
15.00847067 8.66828468 1.51940395
26.19173888 15.13855368 10.71167762
18.71411314 10.79381106 7.63463355
22.45393868 4.33783388 12.21156580
7.47211774 4.31539980 3.02320478
11.30694618 6.52936143 9.16297670
11.31002287 10.79772849 3.07776862
14.96406719 12.90805944 9.14384497
15.00374104 4.39689060 3.07824231
18.66129029 10.77550735 3.05915275
22.49533668 12.99018338 9.19785742
7.49629687 2.05917174 1.44720799
5.58001190 3.22781259 4.61711414
7.48728195 6.52658559 4.61269435
5.52664625 5.46134917 1.45065875
9.39601984 3.22453389 4.60946593
9.40028707 5.42379417 1.48959984
11.24453114 4.29284743 7.61259702
9.38162337 5.42007810 10.68884845
11.23777324 8.75807291 10.77355728
9.33537754 7.59346144 7.61497699
13.20362855 5.35866361 10.77044073
13.20968554 7.62295795 7.56822150
11.24756414 8.59677239 1.48951617
9.32905498 9.70552437 4.62311107
11.24654673 13.02872867 4.62354565
9.37155038 11.89620308 1.52481970
13.21927710 9.67198065 4.66925106
13.21977055 11.95601411 1.43901885
14.98947366 10.69805818 7.56521804
13.01276210 11.83799441 10.77660249
14.97971410 15.11905092 10.68470038
13.07219394 14.07673662 7.61000826
16.88998897 11.86190773 10.72109785
16.89187682 14.07253320 7.60431328
14.98607653 2.18746204 1.53510462
13.07519556 3.23306449 4.61677012
14.99052463 6.60012218 4.66636848
13.07772297 5.43420324 1.49332544
16.89549546 3.23831008 4.61780817
16.95428235 5.46757982 1.44461099
18.71383869 4.31932790 7.62637892
16.77907340 5.36982802 10.75341228
18.71282879 8.66748924 10.70114185
16.79075844 7.60738322 7.58892958
20.54183158 5.43750580 10.65655924
20.61078573 7.58724253 7.61613232
18.72911701 8.54730666 1.44778012
16.76864628 9.67561568 4.66277170
18.72237234 13.01261203 4.60885257
16.77167520 11.95122295 1.44446557
20.62702947 9.70890930 4.61070985
20.58327965 11.88624009 1.53119126
22.47560121 10.77536275 7.61356353
20.56749929 11.87126447 10.72587733
22.47959208 15.25050745 10.76809296
20.57131799 14.08053428 7.61236261
24.44062832 11.84385177 10.77108023
24.38778370 14.08659038 7.61205674
18.72831168 2.18038091 6.12111080
22.46592003 8.64816912 6.11575612
18.73145447 15.14155678 6.10850676
18.72723140 10.79964345 12.21594653
3.74754622 6.48888005 -0.00229831
14.99337705 4.33403984 12.21830254
14.99896133 8.64341003 6.12380360
18.65371744 6.50260501 9.15079306
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 60485
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 60423
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 60426
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 60423
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 60335
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 60425
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 60398
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 60336
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 60402
k-point 10 : 0.3333 0.3333 0.3333 plane waves: 60425
k-point 11 : -0.3333 0.3333 0.3333 plane waves: 60336
k-point 12 : 0.0000-0.3333 0.3333 plane waves: 60335
k-point 13 : 0.3333-0.3333 0.3333 plane waves: 60337
k-point 14 : -0.3333-0.3333 0.3333 plane waves: 60340
k-point 15 : 0.2500 0.1250 0.3750 plane waves: 60422
k-point 16 : 0.2500 0.1406 0.3594 plane waves: 60426
k-point 17 : 0.2500 0.1562 0.3438 plane waves: 60420
k-point 18 : 0.2500 0.1719 0.3281 plane waves: 60424
k-point 19 : 0.2500 0.1875 0.3125 plane waves: 60437
k-point 20 : 0.2500 0.2031 0.2969 plane waves: 60439
k-point 21 : 0.2500 0.2188 0.2812 plane waves: 60447
k-point 22 : 0.2500 0.2344 0.2656 plane waves: 60445
k-point 23 : 0.2500 0.2500 0.2500 plane waves: 60452
k-point 24 : 0.2250 0.2250 0.2250 plane waves: 60446
k-point 25 : 0.2000 0.2000 0.2000 plane waves: 60452
k-point 26 : 0.1750 0.1750 0.1750 plane waves: 60443
k-point 27 : 0.1500 0.1500 0.1500 plane waves: 60456
k-point 28 : 0.1250 0.1250 0.1250 plane waves: 60503
k-point 29 : 0.1000 0.1000 0.1000 plane waves: 60494
k-point 30 : 0.0750 0.0750 0.0750 plane waves: 60496
k-point 31 : 0.0500 0.0500 0.0500 plane waves: 60461
k-point 32 : 0.0250 0.0250 0.0250 plane waves: 60415
k-point 33 : 0.0000 0.0000 0.0000 plane waves: 60485
k-point 34 : 0.0227 0.0000 0.0227 plane waves: 60387
k-point 35 : 0.0455 0.0000 0.0455 plane waves: 60427
k-point 36 : 0.0682 0.0000 0.0682 plane waves: 60479
k-point 37 : 0.0909 0.0000 0.0909 plane waves: 60462
k-point 38 : 0.1136 0.0000 0.1136 plane waves: 60432
k-point 39 : 0.1364 0.0000 0.1364 plane waves: 60406
k-point 40 : 0.1591 0.0000 0.1591 plane waves: 60431
k-point 41 : 0.1818 0.0000 0.1818 plane waves: 60418
k-point 42 : 0.2045 0.0000 0.2045 plane waves: 60432
k-point 43 : 0.2273 0.0000 0.2273 plane waves: 60445
k-point 44 : 0.2500 0.0000 0.2500 plane waves: 60463
k-point 45 : 0.2500 0.0250 0.2750 plane waves: 60412
k-point 46 : 0.2500 0.0500 0.3000 plane waves: 60419
k-point 47 : 0.2500 0.0750 0.3250 plane waves: 60412
k-point 48 : 0.2500 0.1000 0.3500 plane waves: 60418
k-point 49 : 0.2500 0.1250 0.3750 plane waves: 60422
k-point 50 : 0.2344 0.1406 0.3750 plane waves: 60429
k-point 51 : 0.2188 0.1562 0.3750 plane waves: 60423
k-point 52 : 0.2031 0.1719 0.3750 plane waves: 60415
k-point 53 : 0.1875 0.1875 0.3750 plane waves: 60420
maximum and minimum number of plane-waves per node : 60503 60335
maximum number of plane-waves: 60503
maximum index in each direction:
IXMAX= 27 IYMAX= 27 IZMAX= 27
IXMIN= -27 IYMIN= -27 IZMIN= -27
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
NGX is ok and might be reduce to 112
NGY is ok and might be reduce to 112
NGZ is ok and might be reduce to 112
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 7660635. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 4569861. kBytes
fftplans : 12293. kBytes
grid : 230221. kBytes
one-center: 4800. kBytes
wavefun : 2813460. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 55 NGZ = 55
(NGX =224 NGY =224 NGZ =224)
gives a total of 166375 points
initial charge density was supplied:
number of electron 638.0000051 magnetization 0.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1322 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.133
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
CMBJ = 1.0000
--------------------------------------------
eigenvalue-minimisations :130304
total energy-change (2. order) : 0.2676916E+05 (-0.2547476E+05)
number of electron 638.0000051 magnetization 0.0000000
augmentation part 638.0000051 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11754.01760076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -409.32177982
PAW double counting = 80780.91670089 -69423.83928988
entropy T*S EENTRO = 0.00309043
eigenvalues EBANDS = 12623.01192328
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 26769.15666668 eV
energy without entropy = 26769.15357625 energy(sigma->0) = 26769.15563654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :231872
total energy-change (2. order) :-0.4876402E+04 (-0.4540149E+04)
number of electron 638.0000051 magnetization 0.0000000
augmentation part 638.0000051 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11754.01760076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -409.32177982
PAW double counting = 80780.91670089 -69423.83928988
entropy T*S EENTRO = 0.00859107
eigenvalues EBANDS = 7746.60489749
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 21892.75514153 eV
energy without entropy = 21892.74655046 energy(sigma->0) = 21892.75227784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :230464
total energy-change (2. order) :-0.9848956E+03 (-0.9013394E+03)
number of electron 638.0000051 magnetization 0.0000000
augmentation part 638.0000051 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11754.01760076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -409.32177982
PAW double counting = 80780.91670089 -69423.83928988
entropy T*S EENTRO = 0.00159587
eigenvalues EBANDS = 6761.71632729
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 20907.85957613 eV
energy without entropy = 20907.85798025 energy(sigma->0) = 20907.85904417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :230976
total energy-change (2. order) :-0.2203088E+03 (-0.2063943E+03)
number of electron 638.0000051 magnetization 0.0000000
augmentation part 638.0000051 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11754.01760076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -409.32177982
PAW double counting = 80780.91670089 -69423.83928988
entropy T*S EENTRO = 0.01190700
eigenvalues EBANDS = 6541.39718295
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 20687.55074292 eV
energy without entropy = 20687.53883592 energy(sigma->0) = 20687.54677392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :243904
total energy-change (2. order) :-0.5972015E+02 (-0.5634311E+02)
number of electron 638.0000006 magnetization -0.0689198
augmentation part 58.6444392 magnetization 0.0062949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11754.01760076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -409.32177982
PAW double counting = 80780.91670089 -69423.83928988
entropy T*S EENTRO = 0.01099270
eigenvalues EBANDS = 6481.67794720
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 20627.83059287 eV
energy without entropy = 20627.81960017 energy(sigma->0) = 20627.82692864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3237028E+04 (-0.5296430E+04)
number of electron 638.0000023 magnetization -0.0571331
augmentation part 37.1393678 magnetization 0.0028112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -8182.81653876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1288.66714232
PAW double counting = 496521.45266120 -484424.58251901
entropy T*S EENTRO = 0.00924704
eigenvalues EBANDS = -186.99841954
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 17390.80265681 eV
energy without entropy = 17390.79340976 energy(sigma->0) = 17390.79957446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
CMBJ = 1.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4108721E+04 (-0.3884733E+04)
number of electron 638.0000043 magnetization -0.0042129
augmentation part 12.7224445 magnetization -0.0019583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -8333.97581199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 634.50538752
PAW double counting = 596362.63137060 -584421.60903586
entropy T*S EENTRO = 0.03424220
eigenvalues EBANDS = -5911.88314328
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 13282.08163657 eV
energy without entropy = 13282.04739438 energy(sigma->0) = 13282.07022251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
CMBJ = 1.0197
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1849358E+04 (-0.7270428E+03)
number of electron 638.0000051 magnetization 0.0004648
augmentation part 2.8775542 magnetization -0.0005207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -10455.34722048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1240.76303195
PAW double counting = 238296.85976716 -226672.15653856
entropy T*S EENTRO = 0.01213699
eigenvalues EBANDS = -5929.83308895
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 11432.72381586 eV
energy without entropy = 11432.71167887 energy(sigma->0) = 11432.71977020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
CMBJ = 1.2032
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3593146E+03 (-0.2848292E+03)
number of electron 638.0000052 magnetization -0.0054795
augmentation part 0.9119070 magnetization 0.0013371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11769.26853329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1426.92376757
PAW double counting = 96084.84313644 -84827.88595888
entropy T*S EENTRO = 0.01289041
eigenvalues EBANDS = -4793.61896743
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 11073.40920394 eV
energy without entropy = 11073.39631353 energy(sigma->0) = 11073.40490714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
CMBJ = 1.3020
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1808976E+03 (-0.9097741E+02)
number of electron 638.0000051 magnetization -0.0092114
augmentation part 0.9302263 magnetization 0.0012200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11799.28325295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1405.97873147
PAW double counting = 68664.18206146 -57504.58714970
entropy T*S EENTRO = 0.01401489
eigenvalues EBANDS = -4826.19529102
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10892.51161220 eV
energy without entropy = 10892.49759731 energy(sigma->0) = 10892.50694057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
CMBJ = 1.3148
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6405407E+02 (-0.2834690E+02)
number of electron 638.0000051 magnetization -0.0040022
augmentation part 0.7148268 magnetization -0.0004748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11506.55906355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1348.75066030
PAW double counting = 64936.59651474 -53737.30443753
entropy T*S EENTRO = 0.01358861
eigenvalues EBANDS = -5165.44377136
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.45754003 eV
energy without entropy = 10828.44395142 energy(sigma->0) = 10828.45301050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
CMBJ = 1.3031
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1404268E+02 (-0.1713616E+02)
number of electron 638.0000052 magnetization -0.0003841
augmentation part 0.1565897 magnetization -0.0011859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11462.49977488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1361.54579449
PAW double counting = 67062.28489376 -55848.69676366
entropy T*S EENTRO = 0.01719451
eigenvalues EBANDS = -5250.63649960
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10814.41486127 eV
energy without entropy = 10814.39766675 energy(sigma->0) = 10814.40912976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
CMBJ = 1.3108
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4802250E+00 (-0.8439255E+01)
number of electron 638.0000052 magnetization 0.0000112
augmentation part -0.3260099 magnetization -0.0010053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11570.21809851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1381.86360628
PAW double counting = 69959.14972745 -58766.42530960
entropy T*S EENTRO = 0.02132799
eigenvalues EBANDS = -5141.89565637
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10814.89508630 eV
energy without entropy = 10814.87375831 energy(sigma->0) = 10814.88797697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
CMBJ = 1.3292
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5145552E+01 (-0.3495420E+01)
number of electron 638.0000051 magnetization 0.0002133
augmentation part -0.5490559 magnetization -0.0008144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11665.07542251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.59264659
PAW double counting = 72765.59134374 -61595.66843459
entropy T*S EENTRO = 0.02265423
eigenvalues EBANDS = -5021.82444555
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10820.04063822 eV
energy without entropy = 10820.01798399 energy(sigma->0) = 10820.03308681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
CMBJ = 1.3437
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4289044E+01 (-0.1703572E+01)
number of electron 638.0000051 magnetization 0.0005045
augmentation part -0.6472138 magnetization -0.0006036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11707.42237207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1378.15882686
PAW double counting = 75594.60136086 -64436.05834808
entropy T*S EENTRO = 0.02360482
eigenvalues EBANDS = -4957.37606212
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10824.32968221 eV
energy without entropy = 10824.30607739 energy(sigma->0) = 10824.32181394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
CMBJ = 1.3499
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2184393E+01 (-0.9502049E+00)
number of electron 638.0000051 magnetization 0.0008614
augmentation part -0.7731817 magnetization -0.0002488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11716.99184645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1373.82165902
PAW double counting = 78172.13166275 -67016.01244816
entropy T*S EENTRO = 0.02443479
eigenvalues EBANDS = -4938.86217962
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10826.51407490 eV
energy without entropy = 10826.48964011 energy(sigma->0) = 10826.50592997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
CMBJ = 1.3509
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9104936E+00 (-0.5041847E+00)
number of electron 638.0000051 magnetization 0.0012457
augmentation part -0.9443823 magnetization 0.0001692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11716.34687939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1374.32029077
PAW double counting = 80058.25089539 -68901.36198927
entropy T*S EENTRO = 0.02495366
eigenvalues EBANDS = -4939.86580629
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10827.42456853 eV
energy without entropy = 10827.39961487 energy(sigma->0) = 10827.41625064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
CMBJ = 1.3504
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4000956E+00 (-0.2910581E+00)
number of electron 638.0000051 magnetization 0.0016995
augmentation part -1.1080780 magnetization 0.0005451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11717.25284563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1377.27158801
PAW double counting = 81122.97999790 -69965.58774121
entropy T*S EENTRO = 0.02521227
eigenvalues EBANDS = -4942.01491109
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10827.82466418 eV
energy without entropy = 10827.79945191 energy(sigma->0) = 10827.81626009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
CMBJ = 1.3504
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2152988E+00 (-0.1909069E+00)
number of electron 638.0000051 magnetization 0.0022835
augmentation part -1.2349835 magnetization 0.0009209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11721.91192460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1380.06585141
PAW double counting = 81577.52930938 -70420.69170633
entropy T*S EENTRO = 0.02533772
eigenvalues EBANDS = -4939.38040173
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.03996293 eV
energy without entropy = 10828.01462521 energy(sigma->0) = 10828.03151703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
CMBJ = 1.3511
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1541675E+00 (-0.1305365E+00)
number of electron 638.0000051 magnetization 0.0030592
augmentation part -1.3259689 magnetization 0.0013214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11727.98683429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1381.75097215
PAW double counting = 81727.92102831 -70572.15560112
entropy T*S EENTRO = 0.02540935
eigenvalues EBANDS = -4933.76439487
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.19413045 eV
energy without entropy = 10828.16872110 energy(sigma->0) = 10828.18566066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
CMBJ = 1.3520
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1379545E+00 (-0.9330790E-01)
number of electron 638.0000051 magnetization 0.0040959
augmentation part -1.3924742 magnetization 0.0017940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11733.04744733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1382.53868824
PAW double counting = 81795.64761566 -70640.79163583
entropy T*S EENTRO = 0.02545789
eigenvalues EBANDS = -4928.44416767
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.33208497 eV
energy without entropy = 10828.30662708 energy(sigma->0) = 10828.32359900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
CMBJ = 1.3528
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1379593E+00 (-0.6987077E-01)
number of electron 638.0000051 magnetization 0.0054782
augmentation part -1.4423867 magnetization 0.0023601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11736.49164447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1382.93049236
PAW double counting = 81876.69432366 -70722.33198805
entropy T*S EENTRO = 0.02549062
eigenvalues EBANDS = -4924.76021963
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.47004430 eV
energy without entropy = 10828.44455367 energy(sigma->0) = 10828.46154742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
CMBJ = 1.3533
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1399400E+00 (-0.5357989E-01)
number of electron 638.0000051 magnetization 0.0073162
augmentation part -1.4804234 magnetization 0.0030547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11738.80528401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1383.21092983
PAW double counting = 81985.06224622 -70830.85805758
entropy T*S EENTRO = 0.02551078
eigenvalues EBANDS = -4922.42896334
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.60998428 eV
energy without entropy = 10828.58447350 energy(sigma->0) = 10828.60148068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
CMBJ = 1.3536
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1329472E+00 (-0.4183736E-01)
number of electron 638.0000051 magnetization 0.0097565
augmentation part -1.5108009 magnetization 0.0039046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11740.53650478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1383.46071395
PAW double counting = 82104.28452963 -70950.06048251
entropy T*S EENTRO = 0.02552367
eigenvalues EBANDS = -4920.83445813
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.74293148 eV
energy without entropy = 10828.71740781 energy(sigma->0) = 10828.73442359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
CMBJ = 1.3539
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1119937E+00 (-0.3314889E-01)
number of electron 638.0000051 magnetization 0.0129928
augmentation part -1.5365285 magnetization 0.0049954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11741.93009011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1383.68576195
PAW double counting = 82215.37378199 -71061.05655943
entropy T*S EENTRO = 0.02553548
eigenvalues EBANDS = -4919.64711544
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.85492518 eV
energy without entropy = 10828.82938970 energy(sigma->0) = 10828.84641335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
CMBJ = 1.3540
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8363508E-01 (-0.2659688E-01)
number of electron 638.0000051 magnetization 0.0172758
augmentation part -1.5589379 magnetization 0.0064213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11743.05019100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1383.88138136
PAW double counting = 82307.37264916 -71152.93988928
entropy T*S EENTRO = 0.02555190
eigenvalues EBANDS = -4918.75454801
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.93856026 eV
energy without entropy = 10828.91300836 energy(sigma->0) = 10828.93004296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
CMBJ = 1.3541
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5769803E-01 (-0.2161555E-01)
number of electron 638.0000051 magnetization 0.0229213
augmentation part -1.5784812 magnetization 0.0082959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11743.95321902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.05046531
PAW double counting = 82377.93751532 -71223.39234764
entropy T*S EENTRO = 0.02557922
eigenvalues EBANDS = -4918.07533013
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.99625829 eV
energy without entropy = 10828.97067907 energy(sigma->0) = 10828.98773188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
CMBJ = 1.3542
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3824758E-01 (-0.1777991E-01)
number of electron 638.0000051 magnetization 0.0303116
augmentation part -1.5956037 magnetization 0.0107460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11744.69712757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.19875029
PAW double counting = 82429.97371425 -71275.32916381
entropy T*S EENTRO = 0.02562664
eigenvalues EBANDS = -4917.54086904
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.03450587 eV
energy without entropy = 10829.00887923 energy(sigma->0) = 10829.02596366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
CMBJ = 1.3543
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2419414E-01 (-0.1480395E-01)
number of electron 638.0000051 magnetization 0.0398722
augmentation part -1.6107528 magnetization 0.0139122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11745.30779540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.33014284
PAW double counting = 82468.04553487 -71313.31148278
entropy T*S EENTRO = 0.02570853
eigenvalues EBANDS = -4917.12694870
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.05870001 eV
energy without entropy = 10829.03299148 energy(sigma->0) = 10829.05013050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
CMBJ = 1.3544
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1434757E-01 (-0.1249034E-01)
number of electron 638.0000051 magnetization 0.0519879
augmentation part -1.6241505 magnetization 0.0179214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11745.80312395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.44828398
PAW double counting = 82496.26594064 -71341.44899289
entropy T*S EENTRO = 0.02584565
eigenvalues EBANDS = -4916.81839127
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.07304758 eV
energy without entropy = 10829.04720193 energy(sigma->0) = 10829.06443236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
CMBJ = 1.3544
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8237995E-02 (-0.1070069E-01)
number of electron 638.0000051 magnetization 0.0667883
augmentation part -1.6360024 magnetization 0.0228177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11746.21041378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.55658702
PAW double counting = 82517.69646075 -71362.80491226
entropy T*S EENTRO = 0.02606224
eigenvalues EBANDS = -4916.58590435
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.08128558 eV
energy without entropy = 10829.05522334 energy(sigma->0) = 10829.07259816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
CMBJ = 1.3544
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4472894E-02 (-0.9321938E-02)
number of electron 638.0000051 magnetization 0.0837022
augmentation part -1.6465322 magnetization 0.0284164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11746.54612039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.65651286
PAW double counting = 82534.47377316 -71379.51532371
entropy T*S EENTRO = 0.02636970
eigenvalues EBANDS = -4916.41276822
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.08575847 eV
energy without entropy = 10829.05938877 energy(sigma->0) = 10829.07696857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2070869E-02 (-0.8241852E-02)
number of electron 638.0000051 magnetization 0.1007578
augmentation part -1.6559233 magnetization 0.0340766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11746.81745591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.74855078
PAW double counting = 82548.04869089 -71393.03008815
entropy T*S EENTRO = 0.02671974
eigenvalues EBANDS = -4916.29186050
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.08782934 eV
energy without entropy = 10829.06110960 energy(sigma->0) = 10829.07892276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7368916E-03 (-0.7353286E-02)
number of electron 638.0000051 magnetization 0.1140712
augmentation part -1.6644543 magnetization 0.0385441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11747.03562064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.83381383
PAW double counting = 82559.34706938 -71404.27588713
entropy T*S EENTRO = 0.02692367
eigenvalues EBANDS = -4916.21115150
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.08856623 eV
energy without entropy = 10829.06164256 energy(sigma->0) = 10829.07959167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3688346E-03 (-0.6457921E-02)
number of electron 638.0000051 magnetization 0.1190316
augmentation part -1.6723240 magnetization 0.0403507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11747.21341254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.91391449
PAW double counting = 82568.99111758 -71413.87361357
entropy T*S EENTRO = 0.02663783
eigenvalues EBANDS = -4916.16035477
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.08819740 eV
energy without entropy = 10829.06155957 energy(sigma->0) = 10829.07931812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1718430E-02 (-0.5550387E-02)
number of electron 638.0000051 magnetization 0.1144063
augmentation part -1.6796030 magnetization 0.0391144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11747.36844885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.98941864
PAW double counting = 82577.40323704 -71422.24404600
entropy T*S EENTRO = 0.02564693
eigenvalues EBANDS = -4916.12394223
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.08647897 eV
energy without entropy = 10829.06083203 energy(sigma->0) = 10829.07792999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3352488E-02 (-0.4965046E-02)
number of electron 638.0000051 magnetization 0.1050335
augmentation part -1.6862958 magnetization 0.0363670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11747.51679771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.05914515
PAW double counting = 82584.84289876 -71429.64216857
entropy T*S EENTRO = 0.02427089
eigenvalues EBANDS = -4916.08922062
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.08312648 eV
energy without entropy = 10829.05885559 energy(sigma->0) = 10829.07503618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4546882E-02 (-0.4730104E-02)
number of electron 638.0000051 magnetization 0.0971463
augmentation part -1.6925621 magnetization 0.0340398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11747.66703207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.12251153
PAW double counting = 82591.45355860 -71436.20916627
entropy T*S EENTRO = 0.02311103
eigenvalues EBANDS = -4916.04918562
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.07857960 eV
energy without entropy = 10829.05546857 energy(sigma->0) = 10829.07087592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5248844E-02 (-0.4563513E-02)
number of electron 638.0000051 magnetization 0.0931375
augmentation part -1.6985668 magnetization 0.0328602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11747.81365189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.18085207
PAW double counting = 82597.34585794 -71442.05428835
entropy T*S EENTRO = 0.02245336
eigenvalues EBANDS = -4916.01217259
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.07333075 eV
energy without entropy = 10829.05087739 energy(sigma->0) = 10829.06584630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5566460E-02 (-0.4389228E-02)
number of electron 638.0000051 magnetization 0.0922398
augmentation part -1.7044343 magnetization 0.0325996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11747.95220675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.23635069
PAW double counting = 82602.64007562 -71447.29985399
entropy T*S EENTRO = 0.02222192
eigenvalues EBANDS = -4915.98267718
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.06776429 eV
energy without entropy = 10829.04554237 energy(sigma->0) = 10829.06035699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5795944E-02 (-0.4202932E-02)
number of electron 638.0000051 magnetization 0.0929037
augmentation part -1.7101729 magnetization 0.0328074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11748.08242025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.29050831
PAW double counting = 82607.46102977 -71452.07155544
entropy T*S EENTRO = 0.02222673
eigenvalues EBANDS = -4915.96143850
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.06196835 eV
energy without entropy = 10829.03974162 energy(sigma->0) = 10829.05455944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5887750E-02 (-0.4003427E-02)
number of electron 638.0000051 magnetization 0.0939656
augmentation part -1.7157491 magnetization 0.0331498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11748.20628107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.34372792
PAW double counting = 82611.88763952 -71456.44934972
entropy T*S EENTRO = 0.02231534
eigenvalues EBANDS = -4915.94550532
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.05608060 eV
energy without entropy = 10829.03376526 energy(sigma->0) = 10829.04864215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5852829E-02 (-0.3832993E-02)
number of electron 638.0000051 magnetization 0.0948470
augmentation part -1.7211915 magnetization 0.0334568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11748.32503048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.39583161
PAW double counting = 82615.96528605 -71460.47941737
entropy T*S EENTRO = 0.02240541
eigenvalues EBANDS = -4915.93237992
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.05022777 eV
energy without entropy = 10829.02782236 energy(sigma->0) = 10829.04275930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5811440E-02 (-0.3693298E-02)
number of electron 638.0000051 magnetization 0.0953828
augmentation part -1.7265417 magnetization 0.0336704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11748.44007910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.44709291
PAW double counting = 82619.76051862 -71464.22826116
entropy T*S EENTRO = 0.02246683
eigenvalues EBANDS = -4915.92088289
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.04441633 eV
energy without entropy = 10829.02194950 energy(sigma->0) = 10829.03692739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5809021E-02 (-0.3569094E-02)
number of electron 638.0000051 magnetization 0.0956113
augmentation part -1.7318217 magnetization 0.0337925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11748.55222569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.49782452
PAW double counting = 82623.33171821 -71467.75401188
entropy T*S EENTRO = 0.02249718
eigenvalues EBANDS = -4915.91078721
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.03860731 eV
energy without entropy = 10829.01611013 energy(sigma->0) = 10829.03110825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5824303E-02 (-0.3441934E-02)
number of electron 638.0000051 magnetization 0.0956367
augmentation part -1.7370258 magnetization 0.0338486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11748.66188429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.54814714
PAW double counting = 82626.71769380 -71471.09529714
entropy T*S EENTRO = 0.02250486
eigenvalues EBANDS = -4915.90199624
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.03278300 eV
energy without entropy = 10829.01027814 energy(sigma->0) = 10829.02528138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5818237E-02 (-0.3304388E-02)
number of electron 638.0000051 magnetization 0.0955601
augmentation part -1.7421351 magnetization 0.0338677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11748.76914081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.59792631
PAW double counting = 82629.93379378 -71474.26744007
entropy T*S EENTRO = 0.02250003
eigenvalues EBANDS = -4915.89430185
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.02696477 eV
energy without entropy = 10829.00446474 energy(sigma->0) = 10829.01946476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5769513E-02 (-0.3163258E-02)
number of electron 638.0000051 magnetization 0.0954536
augmentation part -1.7471382 magnetization 0.0338726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11748.87394367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.64691727
PAW double counting = 82632.98367272 -71477.27418917
entropy T*S EENTRO = 0.02249066
eigenvalues EBANDS = -4915.88738447
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.02119525 eV
energy without entropy = 10828.99870459 energy(sigma->0) = 10829.01369837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5688260E-02 (-0.3026584E-02)
number of electron 638.0000051 magnetization 0.0953566
augmentation part -1.7520349 magnetization 0.0338771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11748.97632947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.69497138
PAW double counting = 82635.87391626 -71480.12219008
entropy T*S EENTRO = 0.02248150
eigenvalues EBANDS = -4915.88097429
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.01550700 eV
energy without entropy = 10828.99302549 energy(sigma->0) = 10829.00801316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5591641E-02 (-0.2895849E-02)
number of electron 638.0000051 magnetization 0.0952837
augmentation part -1.7568274 magnetization 0.0338857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.07644576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.74207212
PAW double counting = 82638.61551428 -71482.82242644
entropy T*S EENTRO = 0.02247453
eigenvalues EBANDS = -4915.87490289
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.00991535 eV
energy without entropy = 10828.98744082 energy(sigma->0) = 10829.00242384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5488330E-02 (-0.2769765E-02)
number of electron 638.0000051 magnetization 0.0952345
augmentation part -1.7615154 magnetization 0.0338987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.17437025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.78823370
PAW double counting = 82641.21797592 -71485.38439857
entropy T*S EENTRO = 0.02246996
eigenvalues EBANDS = -4915.86911085
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.00442702 eV
energy without entropy = 10828.98195707 energy(sigma->0) = 10828.99693704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5378490E-02 (-0.2648017E-02)
number of electron 638.0000051 magnetization 0.0952026
augmentation part -1.7660962 magnetization 0.0339146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.27010575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.83345085
PAW double counting = 82643.68831479 -71487.81513579
entropy T*S EENTRO = 0.02246719
eigenvalues EBANDS = -4915.86356806
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.99904853 eV
energy without entropy = 10828.97658134 energy(sigma->0) = 10828.99155947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5263273E-02 (-0.2531693E-02)
number of electron 638.0000051 magnetization 0.0951807
augmentation part -1.7705701 magnetization 0.0339308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.36360109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.87769177
PAW double counting = 82646.03235451 -71490.12049236
entropy T*S EENTRO = 0.02246546
eigenvalues EBANDS = -4915.85825731
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.99378526 eV
energy without entropy = 10828.97131980 energy(sigma->0) = 10828.98629677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5145368E-02 (-0.2420944E-02)
number of electron 638.0000051 magnetization 0.0951634
augmentation part -1.7749374 magnetization 0.0339450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.45487591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.92095261
PAW double counting = 82648.25699920 -71492.30737656
entropy T*S EENTRO = 0.02246418
eigenvalues EBANDS = -4915.85314745
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.98863989 eV
energy without entropy = 10828.96617572 energy(sigma->0) = 10828.98115183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5027093E-02 (-0.2316167E-02)
number of electron 638.0000051 magnetization 0.0951475
augmentation part -1.7791995 magnetization 0.0339574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.54394478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.96323085
PAW double counting = 82650.36870169 -71494.38223845
entropy T*S EENTRO = 0.02246295
eigenvalues EBANDS = -4915.84822321
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.98361280 eV
energy without entropy = 10828.96114985 energy(sigma->0) = 10828.97612515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4909588E-02 (-0.2217197E-02)
number of electron 638.0000051 magnetization 0.0951316
augmentation part -1.7833581 magnetization 0.0339676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.63084398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.00453287
PAW double counting = 82652.37479521 -71496.35239722
entropy T*S EENTRO = 0.02246164
eigenvalues EBANDS = -4915.84346915
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.97870321 eV
energy without entropy = 10828.95624157 energy(sigma->0) = 10828.97121600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4793993E-02 (-0.2123620E-02)
number of electron 638.0000051 magnetization 0.0951154
augmentation part -1.7874139 magnetization 0.0339771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.71561187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.04486840
PAW double counting = 82654.28210615 -71498.22466042
entropy T*S EENTRO = 0.02246021
eigenvalues EBANDS = -4915.83887722
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.97390922 eV
energy without entropy = 10828.95144901 energy(sigma->0) = 10828.96642248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4680503E-02 (-0.2035114E-02)
number of electron 638.0000051 magnetization 0.0950994
augmentation part -1.7913668 magnetization 0.0339867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.79826017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.08423646
PAW double counting = 82656.09626904 -71500.00465119
entropy T*S EENTRO = 0.02245870
eigenvalues EBANDS = -4915.83444819
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.96922872 eV
energy without entropy = 10828.94677001 energy(sigma->0) = 10828.96174248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4568971E-02 (-0.1951649E-02)
number of electron 638.0000051 magnetization 0.0950837
augmentation part -1.7952180 magnetization 0.0339962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.87877737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.12262759
PAW double counting = 82657.82248530 -71501.69756676
entropy T*S EENTRO = 0.02245717
eigenvalues EBANDS = -4915.83019028
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.96465974 eV
energy without entropy = 10828.94220258 energy(sigma->0) = 10828.95717402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4459189E-02 (-0.1872846E-02)
number of electron 638.0000051 magnetization 0.0950688
augmentation part -1.7989704 magnetization 0.0340051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.95718404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.16004905
PAW double counting = 82659.46683968 -71503.30947726
entropy T*S EENTRO = 0.02245565
eigenvalues EBANDS = -4915.82610658
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.96020056 eV
energy without entropy = 10828.93774490 energy(sigma->0) = 10828.95271534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4351698E-02 (-0.1798304E-02)
number of electron 638.0000051 magnetization 0.0950549
augmentation part -1.8026275 magnetization 0.0340145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.03354057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.19652989
PAW double counting = 82661.03460611 -71504.84563235
entropy T*S EENTRO = 0.02245418
eigenvalues EBANDS = -4915.82219242
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.95584886 eV
energy without entropy = 10828.93339467 energy(sigma->0) = 10828.94836413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4246456E-02 (-0.1727338E-02)
number of electron 638.0000051 magnetization 0.0950418
augmentation part -1.8061922 magnetization 0.0340238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.10791973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.23210569
PAW double counting = 82662.53078532 -71506.31100591
entropy T*S EENTRO = 0.02245278
eigenvalues EBANDS = -4915.81843970
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.95160240 eV
energy without entropy = 10828.92914962 energy(sigma->0) = 10828.94411814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4143108E-02 (-0.1659292E-02)
number of electron 638.0000051 magnetization 0.0950296
augmentation part -1.8096652 magnetization 0.0340327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.18037807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.26680419
PAW double counting = 82663.95962650 -71507.70982411
entropy T*S EENTRO = 0.02245144
eigenvalues EBANDS = -4915.81484454
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.94745929 eV
energy without entropy = 10828.92500785 energy(sigma->0) = 10828.93997548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4041019E-02 (-0.1594357E-02)
number of electron 638.0000051 magnetization 0.0950182
augmentation part -1.8130487 magnetization 0.0340406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.25092136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.30062810
PAW double counting = 82665.32445029 -71509.04539980
entropy T*S EENTRO = 0.02245016
eigenvalues EBANDS = -4915.81141295
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.94341827 eV
energy without entropy = 10828.92096811 energy(sigma->0) = 10828.93593489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3940701E-02 (-0.1532488E-02)
number of electron 638.0000051 magnetization 0.0950076
augmentation part -1.8163454 magnetization 0.0340468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.31959329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.33359545
PAW double counting = 82666.62875983 -71510.32121700
entropy T*S EENTRO = 0.02244894
eigenvalues EBANDS = -4915.80814011
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.93947757 eV
energy without entropy = 10828.91702863 energy(sigma->0) = 10828.93199459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3842495E-02 (-0.1473562E-02)
number of electron 638.0000051 magnetization 0.0949977
augmentation part -1.8195587 magnetization 0.0340526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.38645931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.36573382
PAW double counting = 82667.87592540 -71511.54062174
entropy T*S EENTRO = 0.02244778
eigenvalues EBANDS = -4915.80501457
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.93563508 eV
energy without entropy = 10828.91318729 energy(sigma->0) = 10828.92815248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3746807E-02 (-0.1417440E-02)
number of electron 638.0000051 magnetization 0.0949884
augmentation part -1.8226909 magnetization 0.0340579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.45159613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.39707616
PAW double counting = 82669.06891952 -71512.70656148
entropy T*S EENTRO = 0.02244668
eigenvalues EBANDS = -4915.80202012
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.93188827 eV
energy without entropy = 10828.90944159 energy(sigma->0) = 10828.92440604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3653769E-02 (-0.1364014E-02)
number of electron 638.0000051 magnetization 0.0949797
augmentation part -1.8257455 magnetization 0.0340639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.51505434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.42764390
PAW double counting = 82670.21082632 -71513.82209976
entropy T*S EENTRO = 0.02244563
eigenvalues EBANDS = -4915.79915083
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.92823450 eV
energy without entropy = 10828.90578887 energy(sigma->0) = 10828.92075263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3563646E-02 (-0.1313080E-02)
number of electron 638.0000051 magnetization 0.0949716
augmentation part -1.8287242 magnetization 0.0340715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.57690934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.45746993
PAW double counting = 82671.30456488 -71514.89012787
entropy T*S EENTRO = 0.02244463
eigenvalues EBANDS = -4915.79639491
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.92467086 eV
energy without entropy = 10828.90222623 energy(sigma->0) = 10828.91718931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3476292E-02 (-0.1264754E-02)
number of electron 638.0000051 magnetization 0.0949640
augmentation part -1.8316304 magnetization 0.0340797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.63719648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.48656876
PAW double counting = 82672.35246189 -71515.91295498
entropy T*S EENTRO = 0.02244368
eigenvalues EBANDS = -4915.79375180
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.92119456 eV
energy without entropy = 10828.89875089 energy(sigma->0) = 10828.91371334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3391779E-02 (-0.1219053E-02)
number of electron 638.0000051 magnetization 0.0949568
augmentation part -1.8344680 magnetization 0.0340882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.69599060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.51497211
PAW double counting = 82673.35804221 -71516.89407648
entropy T*S EENTRO = 0.02244277
eigenvalues EBANDS = -4915.79121068
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.91780278 eV
energy without entropy = 10828.89536001 energy(sigma->0) = 10828.91032186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3310515E-02 (-0.1175807E-02)
number of electron 638.0000051 magnetization 0.0949501
augmentation part -1.8372414 magnetization 0.0340962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.75338226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.54271874
PAW double counting = 82674.32469678 -71517.83684897
entropy T*S EENTRO = 0.02244191
eigenvalues EBANDS = -4915.78875733
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.91449227 eV
energy without entropy = 10828.89205036 energy(sigma->0) = 10828.90701163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3232694E-02 (-0.1134566E-02)
number of electron 638.0000051 magnetization 0.0949438
augmentation part -1.8399525 magnetization 0.0341021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.80946403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.56985102
PAW double counting = 82675.25536680 -71518.74417772
entropy T*S EENTRO = 0.02244108
eigenvalues EBANDS = -4915.78638094
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.91125958 eV
energy without entropy = 10828.88881849 energy(sigma->0) = 10828.90377921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3157735E-02 (-0.1095122E-02)
number of electron 638.0000051 magnetization 0.0949378
augmentation part -1.8426031 magnetization 0.0341057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.86427137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.59638612
PAW double counting = 82676.15213186 -71519.61812330
entropy T*S EENTRO = 0.02244029
eigenvalues EBANDS = -4915.78408509
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.90810184 eV
energy without entropy = 10828.88566155 energy(sigma->0) = 10828.90062174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3085164E-02 (-0.1057412E-02)
number of electron 638.0000051 magnetization 0.0949322
augmentation part -1.8451952 magnetization 0.0341080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.91783585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.62233852
PAW double counting = 82677.01680581 -71520.46048414
entropy T*S EENTRO = 0.02243953
eigenvalues EBANDS = -4915.78187049
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.90501668 eV
energy without entropy = 10828.88257714 energy(sigma->0) = 10828.89753683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3014551E-02 (-0.1021260E-02)
number of electron 638.0000051 magnetization 0.0949269
augmentation part -1.8477308 magnetization 0.0341091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.97020347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.64772872
PAW double counting = 82677.85142785 -71521.27328035
entropy T*S EENTRO = 0.02243881
eigenvalues EBANDS = -4915.77973270
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.90200213 eV
energy without entropy = 10828.87956332 energy(sigma->0) = 10828.89452252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2945712E-02 (-0.9867250E-03)
number of electron 638.0000051 magnetization 0.0949218
augmentation part -1.8502127 magnetization 0.0341096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.02141441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.67257406
PAW double counting = 82678.65771850 -71522.05821724
entropy T*S EENTRO = 0.02243811
eigenvalues EBANDS = -4915.77766584
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.89905641 eV
energy without entropy = 10828.87661830 energy(sigma->0) = 10828.89157704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2879018E-02 (-0.9536683E-03)
number of electron 638.0000051 magnetization 0.0949170
augmentation part -1.8526433 magnetization 0.0341099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.07153505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.69690429
PAW double counting = 82679.43761332 -71522.81720746
entropy T*S EENTRO = 0.02243744
eigenvalues EBANDS = -4915.77565835
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.89617740 eV
energy without entropy = 10828.87373996 energy(sigma->0) = 10828.88869825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2814582E-02 (-0.9220324E-03)
number of electron 638.0000051 magnetization 0.0949125
augmentation part -1.8550249 magnetization 0.0341102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.12061418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.72074189
PAW double counting = 82680.19290465 -71523.55202398
entropy T*S EENTRO = 0.02243679
eigenvalues EBANDS = -4915.77370555
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.89336281 eV
energy without entropy = 10828.87092602 energy(sigma->0) = 10828.88588388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2752328E-02 (-0.8916478E-03)
number of electron 638.0000051 magnetization 0.0949082
augmentation part -1.8573592 magnetization 0.0341105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.16869761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.74410847
PAW double counting = 82680.92536941 -71524.26442376
entropy T*S EENTRO = 0.02243617
eigenvalues EBANDS = -4915.77180535
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.89061049 eV
energy without entropy = 10828.86817432 energy(sigma->0) = 10828.88313176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2691893E-02 (-0.8623951E-03)
number of electron 638.0000051 magnetization 0.0949041
augmentation part -1.8596478 magnetization 0.0341110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.21582019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.76702051
PAW double counting = 82681.63617611 -71524.95555980
entropy T*S EENTRO = 0.02243557
eigenvalues EBANDS = -4915.76995674
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.88791859 eV
energy without entropy = 10828.86548303 energy(sigma->0) = 10828.88044007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2632955E-02 (-0.8342036E-03)
number of electron 638.0000051 magnetization 0.0949002
augmentation part -1.8618919 magnetization 0.0341118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.26201017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.78949139
PAW double counting = 82682.32646818 -71525.62656263
entropy T*S EENTRO = 0.02243499
eigenvalues EBANDS = -4915.76815923
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.88528564 eV
energy without entropy = 10828.86285065 energy(sigma->0) = 10828.87780731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2575410E-02 (-0.8069730E-03)
number of electron 638.0000051 magnetization 0.0948964
augmentation part -1.8640927 magnetization 0.0341130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.30729418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.81153301
PAW double counting = 82682.99724194 -71526.27841710
entropy T*S EENTRO = 0.02243442
eigenvalues EBANDS = -4915.76641098
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.88271023 eV
energy without entropy = 10828.86027580 energy(sigma->0) = 10828.87523209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2519128E-02 (-0.7806437E-03)
number of electron 638.0000051 magnetization 0.0948929
augmentation part -1.8662512 magnetization 0.0341145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.35169402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.83315502
PAW double counting = 82683.64946322 -71526.91208012
entropy T*S EENTRO = 0.02243388
eigenvalues EBANDS = -4915.76470996
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.88019110 eV
energy without entropy = 10828.85775722 energy(sigma->0) = 10828.87271314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2464103E-02 (-0.7552378E-03)
number of electron 638.0000051 magnetization 0.0948894
augmentation part -1.8683683 magnetization 0.0341165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.39523352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.85436755
PAW double counting = 82684.28381792 -71527.52822962
entropy T*S EENTRO = 0.02243336
eigenvalues EBANDS = -4915.76305175
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.87772700 eV
energy without entropy = 10828.85529364 energy(sigma->0) = 10828.87024921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2410392E-02 (-0.7307042E-03)
number of electron 638.0000051 magnetization 0.0948862
augmentation part -1.8704452 magnetization 0.0341187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.43793462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.87517961
PAW double counting = 82684.90102384 -71528.12757558
entropy T*S EENTRO = 0.02243285
eigenvalues EBANDS = -4915.76143254
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.87531660 eV
energy without entropy = 10828.85288376 energy(sigma->0) = 10828.86783899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2357963E-02 (-0.7070124E-03)
number of electron 638.0000051 magnetization 0.0948830
augmentation part -1.8724831 magnetization 0.0341210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.47982448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.89560289
PAW double counting = 82685.50180281 -71528.71083029
entropy T*S EENTRO = 0.02243235
eigenvalues EBANDS = -4915.75984768
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.87295864 eV
energy without entropy = 10828.85052629 energy(sigma->0) = 10828.86548119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2306830E-02 (-0.6841995E-03)
number of electron 638.0000051 magnetization 0.0948801
augmentation part -1.8744830 magnetization 0.0341231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.52092502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.91564719
PAW double counting = 82686.08686262 -71529.27869286
entropy T*S EENTRO = 0.02243188
eigenvalues EBANDS = -4915.75829501
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.87065181 eV
energy without entropy = 10828.84821993 energy(sigma->0) = 10828.86317452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2257166E-02 (-0.6621898E-03)
number of electron 638.0000051 magnetization 0.0948772
augmentation part -1.8764458 magnetization 0.0341250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.56126182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.93532362
PAW double counting = 82686.65678823 -71529.83173896
entropy T*S EENTRO = 0.02243141
eigenvalues EBANDS = -4915.75677083
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.86839465 eV
energy without entropy = 10828.84596323 energy(sigma->0) = 10828.86091751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2208800E-02 (-0.6409324E-03)
number of electron 638.0000051 magnetization 0.0948744
augmentation part -1.8783723 magnetization 0.0341264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.60085337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.95464036
PAW double counting = 82687.21217372 -71530.37055533
entropy T*S EENTRO = 0.02243097
eigenvalues EBANDS = -4915.75527349
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.86618585 eV
energy without entropy = 10828.84375488 energy(sigma->0) = 10828.85870886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2161504E-02 (-0.6204630E-03)
number of electron 638.0000051 magnetization 0.0948718
augmentation part -1.8802634 magnetization 0.0341273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.63971350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.97360394
PAW double counting = 82687.75361388 -71530.89573012
entropy T*S EENTRO = 0.02243053
eigenvalues EBANDS = -4915.75380338
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.86402434 eV
energy without entropy = 10828.84159381 energy(sigma->0) = 10828.85654750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2115375E-02 (-0.6006956E-03)
number of electron 638.0000051 magnetization 0.0948693
augmentation part -1.8821198 magnetization 0.0341275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.67786119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.99222303
PAW double counting = 82688.28176870 -71531.40791496
entropy T*S EENTRO = 0.02243011
eigenvalues EBANDS = -4915.75235967
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.86190897 eV
energy without entropy = 10828.83947886 energy(sigma->0) = 10828.85443226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2070335E-02 (-0.5816238E-03)
number of electron 638.0000051 magnetization 0.0948668
augmentation part -1.8839426 magnetization 0.0341271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.71531253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.01050531
PAW double counting = 82688.79717525 -71531.90764035
entropy T*S EENTRO = 0.02242970
eigenvalues EBANDS = -4915.75094170
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.85983863 eV
energy without entropy = 10828.83740893 energy(sigma->0) = 10828.85236206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2026436E-02 (-0.5632077E-03)
number of electron 638.0000051 magnetization 0.0948645
augmentation part -1.8857324 magnetization 0.0341261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.75208555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.02845903
PAW double counting = 82689.30027638 -71532.39534247
entropy T*S EENTRO = 0.02242931
eigenvalues EBANDS = -4915.74954743
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.85781220 eV
energy without entropy = 10828.83538289 energy(sigma->0) = 10828.85033576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1983666E-02 (-0.5454625E-03)
number of electron 638.0000051 magnetization 0.0948622
augmentation part -1.8874902 magnetization 0.0341244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.78819855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.04609248
PAW double counting = 82689.79147391 -71532.87141645
entropy T*S EENTRO = 0.02242892
eigenvalues EBANDS = -4915.74817471
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.85582853 eV
energy without entropy = 10828.83339961 energy(sigma->0) = 10828.84835222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1942053E-02 (-0.5283595E-03)
number of electron 638.0000051 magnetization 0.0948601
augmentation part -1.8892171 magnetization 0.0341222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.82367134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.06341465
PAW double counting = 82690.27129802 -71533.33638417
entropy T*S EENTRO = 0.02242855
eigenvalues EBANDS = -4915.74682215
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.85388648 eV
energy without entropy = 10828.83145793 energy(sigma->0) = 10828.84641029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1901518E-02 (-0.5118496E-03)
number of electron 638.0000051 magnetization 0.0948580
augmentation part -1.8909137 magnetization 0.0341196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.85852132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.08043420
PAW double counting = 82690.74037101 -71533.79085962
entropy T*S EENTRO = 0.02242818
eigenvalues EBANDS = -4915.74549040
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.85198496 eV
energy without entropy = 10828.82955677 energy(sigma->0) = 10828.84450890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1862018E-02 (-0.4958952E-03)
number of electron 638.0000051 magnetization 0.0948560
augmentation part -1.8925810 magnetization 0.0341166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.89276469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.09715935
PAW double counting = 82691.19923345 -71534.23537616
entropy T*S EENTRO = 0.02242783
eigenvalues EBANDS = -4915.74417974
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.85012294 eV
energy without entropy = 10828.82769511 energy(sigma->0) = 10828.84264700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1823436E-02 (-0.4804967E-03)
number of electron 638.0000051 magnetization 0.0948540
augmentation part -1.8942197 magnetization 0.0341134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.92641669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.11359768
PAW double counting = 82691.64816368 -71534.67020576
entropy T*S EENTRO = 0.02242749
eigenvalues EBANDS = -4915.74288977
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.84829951 eV
energy without entropy = 10828.82587202 energy(sigma->0) = 10828.84082368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1785883E-02 (-0.4656551E-03)
number of electron 638.0000051 magnetization 0.0948522
augmentation part -1.8958308 magnetization 0.0341100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.95949529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.12975754
PAW double counting = 82692.08748371 -71535.09566378
entropy T*S EENTRO = 0.02242715
eigenvalues EBANDS = -4915.74161859
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.84651362 eV
energy without entropy = 10828.82408647 energy(sigma->0) = 10828.83903790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1749533E-02 (-0.4513480E-03)
number of electron 638.0000051 magnetization 0.0948504
augmentation part -1.8974150 magnetization 0.0341067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.99202176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.14564805
PAW double counting = 82692.51737149 -71535.51192175
entropy T*S EENTRO = 0.02242683
eigenvalues EBANDS = -4915.74036163
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.84476409 eV
energy without entropy = 10828.82233726 energy(sigma->0) = 10828.83728848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1714343E-02 (-0.4375211E-03)
number of electron 638.0000051 magnetization 0.0948486
augmentation part -1.8989730 magnetization 0.0341034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.02401444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.16127702
PAW double counting = 82692.93803873 -71535.91918522
entropy T*S EENTRO = 0.02242651
eigenvalues EBANDS = -4915.73911572
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.84304975 eV
energy without entropy = 10828.82062323 energy(sigma->0) = 10828.83557424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1680143E-02 (-0.4241558E-03)
number of electron 638.0000051 magnetization 0.0948470
augmentation part -1.9005053 magnetization 0.0341002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.05548545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.17665005
PAW double counting = 82693.34978167 -71536.31774520
entropy T*S EENTRO = 0.02242621
eigenvalues EBANDS = -4915.73788051
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.84136960 eV
energy without entropy = 10828.81894340 energy(sigma->0) = 10828.83389420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1646842E-02 (-0.4112296E-03)
number of electron 638.0000051 magnetization 0.0948453
augmentation part -1.9020125 magnetization 0.0340972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.08644553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.19177228
PAW double counting = 82693.75297987 -71536.70797616
entropy T*S EENTRO = 0.02242591
eigenvalues EBANDS = -4915.73665644
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.83972276 eV
energy without entropy = 10828.81729685 energy(sigma->0) = 10828.83224746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1614376E-02 (-0.3987263E-03)
number of electron 638.0000051 magnetization 0.0948438
augmentation part -1.9034950 magnetization 0.0340945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.11690460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.20664866
PAW double counting = 82694.14803334 -71537.09027361
entropy T*S EENTRO = 0.02242562
eigenvalues EBANDS = -4915.73544384
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.83810839 eV
energy without entropy = 10828.81568277 energy(sigma->0) = 10828.83063318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1582639E-02 (-0.3866517E-03)
number of electron 638.0000051 magnetization 0.0948423
augmentation part -1.9049534 magnetization 0.0340919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.14687181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.22128382
PAW double counting = 82694.53525265 -71537.46494376
entropy T*S EENTRO = 0.02242534
eigenvalues EBANDS = -4915.73424332
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.83652575 eV
energy without entropy = 10828.81410041 energy(sigma->0) = 10828.82905063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1551672E-02 (-0.3749922E-03)
number of electron 638.0000051 magnetization 0.0948408
augmentation part -1.9063883 magnetization 0.0340896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.17635751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.23568303
PAW double counting = 82694.91494018 -71537.83228406
entropy T*S EENTRO = 0.02242506
eigenvalues EBANDS = -4915.73305544
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.83497408 eV
energy without entropy = 10828.81254901 energy(sigma->0) = 10828.82749905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1521446E-02 (-0.3637229E-03)
number of electron 638.0000051 magnetization 0.0948394
augmentation part -1.9078002 magnetization 0.0340875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.20537158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.24985146
PAW double counting = 82695.28740599 -71538.19259970
entropy T*S EENTRO = 0.02242480
eigenvalues EBANDS = -4915.73188114
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.83345263 eV
energy without entropy = 10828.81102783 energy(sigma->0) = 10828.82597770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1491931E-02 (-0.3528183E-03)
number of electron 638.0000051 magnetization 0.0948380
augmentation part -1.9091895 magnetization 0.0340855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.23392454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.26379433
PAW double counting = 82695.65277939 -71538.54601573
entropy T*S EENTRO = 0.02242453
eigenvalues EBANDS = -4915.73072009
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.83196070 eV
energy without entropy = 10828.80953616 energy(sigma->0) = 10828.82448585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1463067E-02 (-0.3422515E-03)
number of electron 638.0000051 magnetization 0.0948367
augmentation part -1.9105567 magnetization 0.0340836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.26202513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.27751607
PAW double counting = 82696.01122573 -71538.89269337
entropy T*S EENTRO = 0.02242428
eigenvalues EBANDS = -4915.72957274
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.83049763 eV
energy without entropy = 10828.80807335 energy(sigma->0) = 10828.82302287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1434834E-02 (-0.3320121E-03)
number of electron 638.0000051 magnetization 0.0948354
augmentation part -1.9119022 magnetization 0.0340818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.28968151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.29102069
PAW double counting = 82696.36294277 -71539.23282703
entropy T*S EENTRO = 0.02242403
eigenvalues EBANDS = -4915.72843895
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.82906280 eV
energy without entropy = 10828.80663876 energy(sigma->0) = 10828.82158812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1407235E-02 (-0.3221095E-03)
number of electron 638.0000051 magnetization 0.0948341
augmentation part -1.9132264 magnetization 0.0340801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.31690299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.30431233
PAW double counting = 82696.70808798 -71539.56657105
entropy T*S EENTRO = 0.02242379
eigenvalues EBANDS = -4915.72731726
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.82765556 eV
energy without entropy = 10828.80523177 energy(sigma->0) = 10828.82018097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1380352E-02 (-0.3125378E-03)
number of electron 638.0000051 magnetization 0.0948329
augmentation part -1.9145299 magnetization 0.0340784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.34370046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.31739572
PAW double counting = 82697.04684772 -71539.89410810
entropy T*S EENTRO = 0.02242355
eigenvalues EBANDS = -4915.72620599
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.82627521 eV
energy without entropy = 10828.80385166 energy(sigma->0) = 10828.81880069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1354162E-02 (-0.3032712E-03)
number of electron 638.0000051 magnetization 0.0948318
augmentation part -1.9158131 magnetization 0.0340767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.37008416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.33027570
PAW double counting = 82697.37946034 -71540.21567252
entropy T*S EENTRO = 0.02242332
eigenvalues EBANDS = -4915.72510441
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.82492105 eV
energy without entropy = 10828.80249772 energy(sigma->0) = 10828.81744661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1328582E-02 (-0.2942993E-03)
number of electron 638.0000051 magnetization 0.0948306
augmentation part -1.9170764 magnetization 0.0340750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.39606259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.34295639
PAW double counting = 82697.70604847 -71540.53138346
entropy T*S EENTRO = 0.02242310
eigenvalues EBANDS = -4915.72401221
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.82359247 eV
energy without entropy = 10828.80116937 energy(sigma->0) = 10828.81611810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1303645E-02 (-0.2856030E-03)
number of electron 638.0000051 magnetization 0.0948295
augmentation part -1.9183201 magnetization 0.0340733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.42164500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.35544195
PAW double counting = 82698.02664800 -71540.84127366
entropy T*S EENTRO = 0.02242288
eigenvalues EBANDS = -4915.72292811
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.82228882 eV
energy without entropy = 10828.79986594 energy(sigma->0) = 10828.81481453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1279277E-02 (-0.2771746E-03)
number of electron 638.0000051 magnetization 0.0948284
augmentation part -1.9195445 magnetization 0.0340716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.44683785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.36773554
PAW double counting = 82698.34140248 -71541.14548353
entropy T*S EENTRO = 0.02242267
eigenvalues EBANDS = -4915.72185252
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.82100954 eV
energy without entropy = 10828.79858688 energy(sigma->0) = 10828.81353532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1255444E-02 (-0.2690175E-03)
number of electron 638.0000051 magnetization 0.0948274
augmentation part -1.9207502 magnetization 0.0340698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.47164731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.37984029
PAW double counting = 82698.65049040 -71541.44418841
entropy T*S EENTRO = 0.02242246
eigenvalues EBANDS = -4915.72078608
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.81975410 eV
energy without entropy = 10828.79733164 energy(sigma->0) = 10828.81227995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1232192E-02 (-0.2611175E-03)
number of electron 638.0000051 magnetization 0.0948264
augmentation part -1.9219374 magnetization 0.0340680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.49608086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.39175992
PAW double counting = 82698.95408801 -71541.73756123
entropy T*S EENTRO = 0.02242226
eigenvalues EBANDS = -4915.71972893
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.81852191 eV
energy without entropy = 10828.79609965 energy(sigma->0) = 10828.81104782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1209485E-02 (-0.2534662E-03)
number of electron 638.0000051 magnetization 0.0948254
augmentation part -1.9231064 magnetization 0.0340662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.52014504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.40349791
PAW double counting = 82699.25244007 -71542.02584365
entropy T*S EENTRO = 0.02242206
eigenvalues EBANDS = -4915.71868165
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.81731242 eV
energy without entropy = 10828.79489037 energy(sigma->0) = 10828.80983840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1187339E-02 (-0.2460617E-03)
number of electron 638.0000051 magnetization 0.0948244
augmentation part -1.9242577 magnetization 0.0340643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.54384683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.41505775
PAW double counting = 82699.54567794 -71542.30916420
entropy T*S EENTRO = 0.02242186
eigenvalues EBANDS = -4915.71764417
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.81612508 eV
energy without entropy = 10828.79370322 energy(sigma->0) = 10828.80865113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1165697E-02 (-0.2388817E-03)
number of electron 638.0000051 magnetization 0.0948235
augmentation part -1.9253916 magnetization 0.0340625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.56719273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.42644289
PAW double counting = 82699.83398353 -71542.58770132
entropy T*S EENTRO = 0.02242167
eigenvalues EBANDS = -4915.71661739
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.81495939 eV
energy without entropy = 10828.79253771 energy(sigma->0) = 10828.80748550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1144463E-02 (-0.2319102E-03)
number of electron 638.0000051 magnetization 0.0948225
augmentation part -1.9265083 magnetization 0.0340605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.59018828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.43765622
PAW double counting = 82700.11746379 -71542.86155923
entropy T*S EENTRO = 0.02242149
eigenvalues EBANDS = -4915.71560179
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.81381492 eV
energy without entropy = 10828.79139343 energy(sigma->0) = 10828.80634109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1123579E-02 (-0.2251422E-03)
number of electron 638.0000051 magnetization 0.0948217
augmentation part -1.9276081 magnetization 0.0340586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.61283760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.44870013
PAW double counting = 82700.39624640 -71543.13086336
entropy T*S EENTRO = 0.02242131
eigenvalues EBANDS = -4915.71459825
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.81269134 eV
energy without entropy = 10828.79027004 energy(sigma->0) = 10828.80521757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1103087E-02 (-0.2185716E-03)
number of electron 638.0000051 magnetization 0.0948208
augmentation part -1.9286912 magnetization 0.0340566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.63514611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.45957736
PAW double counting = 82700.67046260 -71543.39574307
entropy T*S EENTRO = 0.02242113
eigenvalues EBANDS = -4915.71360637
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.81158826 eV
energy without entropy = 10828.78916713 energy(sigma->0) = 10828.80411455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1082983E-02 (-0.2121999E-03)
number of electron 638.0000051 magnetization 0.0948199
augmentation part -1.9297580 magnetization 0.0340545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.65711949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.47029055
PAW double counting = 82700.94018049 -71543.65626453
entropy T*S EENTRO = 0.02242096
eigenvalues EBANDS = -4915.71262541
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.81050527 eV
energy without entropy = 10828.78808432 energy(sigma->0) = 10828.80303162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1063323E-02 (-0.2060186E-03)
number of electron 638.0000051 magnetization 0.0948191
augmentation part -1.9308086 magnetization 0.0340524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.67876475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.48084270
PAW double counting = 82701.20543405 -71543.91245958
entropy T*S EENTRO = 0.02242079
eigenvalues EBANDS = -4915.71165397
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.80944195 eV
energy without entropy = 10828.78702116 energy(sigma->0) = 10828.80196835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1044091E-02 (-0.2000271E-03)
number of electron 638.0000051 magnetization 0.0948183
augmentation part -1.9318435 magnetization 0.0340503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.70008878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.49123666
PAW double counting = 82701.46617077 -71544.16427358
entropy T*S EENTRO = 0.02242062
eigenvalues EBANDS = -4915.71069053
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.80839786 eV
energy without entropy = 10828.78597723 energy(sigma->0) = 10828.80092432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1025266E-02 (-0.1942189E-03)
number of electron 638.0000051 magnetization 0.0948175
augmentation part -1.9328629 magnetization 0.0340482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.72109682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.50147497
PAW double counting = 82701.72252714 -71544.41184031
entropy T*S EENTRO = 0.02242046
eigenvalues EBANDS = -4915.70973555
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.80737259 eV
energy without entropy = 10828.78495213 energy(sigma->0) = 10828.79989911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1006881E-02 (-0.1885894E-03)
number of electron 638.0000051 magnetization 0.0948168
augmentation part -1.9338670 magnetization 0.0340461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.74179481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.51156046
PAW double counting = 82701.97460801 -71544.65526222
entropy T*S EENTRO = 0.02242031
eigenvalues EBANDS = -4915.70878874
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.80636571 eV
energy without entropy = 10828.78394541 energy(sigma->0) = 10828.79889228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9889434E-03 (-0.1831273E-03)
number of electron 638.0000051 magnetization 0.0948161
augmentation part -1.9348562 magnetization 0.0340439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.76218899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.52149602
PAW double counting = 82702.22248951 -71544.89461306
entropy T*S EENTRO = 0.02242015
eigenvalues EBANDS = -4915.70784955
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.80537677 eV
energy without entropy = 10828.78295662 energy(sigma->0) = 10828.79790338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9713955E-03 (-0.1778144E-03)
number of electron 638.0000051 magnetization 0.0948153
augmentation part -1.9358306 magnetization 0.0340417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.78228302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.53128391
PAW double counting = 82702.46638198 -71545.13010090
entropy T*S EENTRO = 0.02242000
eigenvalues EBANDS = -4915.70691929
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.80440537 eV
energy without entropy = 10828.78198537 energy(sigma->0) = 10828.79693204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9541702E-03 (-0.1726514E-03)
number of electron 638.0000051 magnetization 0.0948146
augmentation part -1.9367904 magnetization 0.0340395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.80208010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.54092596
PAW double counting = 82702.70635382 -71545.36179263
entropy T*S EENTRO = 0.02241986
eigenvalues EBANDS = -4915.70599840
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.80345120 eV
energy without entropy = 10828.78103135 energy(sigma->0) = 10828.79597792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9372499E-03 (-0.1676298E-03)
number of electron 638.0000051 magnetization 0.0948139
augmentation part -1.9377357 magnetization 0.0340373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.82158345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.55042401
PAW double counting = 82702.94250589 -71545.58978733
entropy T*S EENTRO = 0.02241971
eigenvalues EBANDS = -4915.70508757
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.80251395 eV
energy without entropy = 10828.78009424 energy(sigma->0) = 10828.79504072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9206032E-03 (-0.1627566E-03)
number of electron 638.0000051 magnetization 0.0948133
augmentation part -1.9386670 magnetization 0.0340350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.84079616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.55977977
PAW double counting = 82703.17491213 -71545.81415743
entropy T*S EENTRO = 0.02241957
eigenvalues EBANDS = -4915.70418722
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.80159335 eV
energy without entropy = 10828.77917378 energy(sigma->0) = 10828.79412016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9043040E-03 (-0.1580255E-03)
number of electron 638.0000051 magnetization 0.0948126
augmentation part -1.9395842 magnetization 0.0340328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.85972407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.56899574
PAW double counting = 82703.40354784 -71546.03487635
entropy T*S EENTRO = 0.02241944
eigenvalues EBANDS = -4915.70329621
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.80068905 eV
energy without entropy = 10828.77826961 energy(sigma->0) = 10828.79321590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8883197E-03 (-0.1534339E-03)
number of electron 638.0000051 magnetization 0.0948120
augmentation part -1.9404878 magnetization 0.0340305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.87837123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.57807394
PAW double counting = 82703.62851664 -71546.25204579
entropy T*S EENTRO = 0.02241930
eigenvalues EBANDS = -4915.70241481
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.79980073 eV
energy without entropy = 10828.77738142 energy(sigma->0) = 10828.79232763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8726368E-03 (-0.1489794E-03)
number of electron 638.0000051 magnetization 0.0948114
augmentation part -1.9413778 magnetization 0.0340282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.89674218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.58701653
PAW double counting = 82703.84991326 -71546.46575851
entropy T*S EENTRO = 0.02241917
eigenvalues EBANDS = -4915.70154284
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.79892809 eV
energy without entropy = 10828.77650892 energy(sigma->0) = 10828.79145503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8572337E-03 (-0.1446587E-03)
number of electron 638.0000051 magnetization 0.0948108
augmentation part -1.9422546 magnetization 0.0340258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.91484166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.59582575
PAW double counting = 82704.06776405 -71546.67603890
entropy T*S EENTRO = 0.02241904
eigenvalues EBANDS = -4915.70068009
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.79807086 eV
energy without entropy = 10828.77565181 energy(sigma->0) = 10828.79059784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8421251E-03 (-0.1404654E-03)
number of electron 638.0000051 magnetization 0.0948102
augmentation part -1.9431183 magnetization 0.0340234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.93267444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.60450390
PAW double counting = 82704.28214159 -71546.88295765
entropy T*S EENTRO = 0.02241892
eigenvalues EBANDS = -4915.69982625
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.79722873 eV
energy without entropy = 10828.77480981 energy(sigma->0) = 10828.78975576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 141) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8273118E-03 (-0.1363991E-03)
number of electron 638.0000051 magnetization 0.0948096
augmentation part -1.9439692 magnetization 0.0340211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.95024465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.61305313
PAW double counting = 82704.49318182 -71547.08664895
entropy T*S EENTRO = 0.02241880
eigenvalues EBANDS = -4915.69898138
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.79640142 eV
energy without entropy = 10828.77398262 energy(sigma->0) = 10828.78892849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 142) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8128041E-03 (-0.1324456E-03)
number of electron 638.0000051 magnetization 0.0948091
augmentation part -1.9448075 magnetization 0.0340187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.96755671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.62147573
PAW double counting = 82704.70098407 -71547.28721018
entropy T*S EENTRO = 0.02241868
eigenvalues EBANDS = -4915.69814563
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.79558861 eV
energy without entropy = 10828.77316994 energy(sigma->0) = 10828.78811572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 143) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7985607E-03 (-0.1286019E-03)
number of electron 638.0000051 magnetization 0.0948085
augmentation part -1.9456333 magnetization 0.0340163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.98461368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.62977337
PAW double counting = 82704.90558064 -71547.48467224
entropy T*S EENTRO = 0.02241856
eigenvalues EBANDS = -4915.69731925
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.79479005 eV
energy without entropy = 10828.77237150 energy(sigma->0) = 10828.78731720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 144) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7845787E-03 (-0.1248653E-03)
number of electron 638.0000051 magnetization 0.0948080
augmentation part -1.9464468 magnetization 0.0340138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.00141880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.63794773
PAW double counting = 82705.10699951 -71547.67906177
entropy T*S EENTRO = 0.02241844
eigenvalues EBANDS = -4915.69650229
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.79400548 eV
energy without entropy = 10828.77158703 energy(sigma->0) = 10828.78653266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 145) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7708547E-03 (-0.1212328E-03)
number of electron 638.0000051 magnetization 0.0948075
augmentation part -1.9472481 magnetization 0.0340114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.01797547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.64600047
PAW double counting = 82705.30530068 -71547.87043743
entropy T*S EENTRO = 0.02241833
eigenvalues EBANDS = -4915.69569462
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.79323462 eV
energy without entropy = 10828.77081629 energy(sigma->0) = 10828.78576184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 146) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7573871E-03 (-0.1177097E-03)
number of electron 638.0000051 magnetization 0.0948070
augmentation part -1.9480376 magnetization 0.0340090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.03428749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.65393325
PAW double counting = 82705.50047169 -71548.05878540
entropy T*S EENTRO = 0.02241822
eigenvalues EBANDS = -4915.69489570
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.79247723 eV
energy without entropy = 10828.77005901 energy(sigma->0) = 10828.78500449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 147) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7442276E-03 (-0.1142893E-03)
number of electron 638.0000051 magnetization 0.0948065
augmentation part -1.9488153 magnetization 0.0340065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.05036009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.66174827
PAW double counting = 82705.69254616 -71548.24413757
entropy T*S EENTRO = 0.02241812
eigenvalues EBANDS = -4915.69410452
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.79173301 eV
energy without entropy = 10828.76931489 energy(sigma->0) = 10828.78426030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 148) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7313295E-03 (-0.1109672E-03)
number of electron 638.0000051 magnetization 0.0948060
augmentation part -1.9495814 magnetization 0.0340040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.06619680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.66944724
PAW double counting = 82705.88160990 -71548.42657809
entropy T*S EENTRO = 0.02241801
eigenvalues EBANDS = -4915.69332123
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.79100168 eV
energy without entropy = 10828.76858367 energy(sigma->0) = 10828.78352901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 149) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7186653E-03 (-0.1077377E-03)
number of electron 638.0000051 magnetization 0.0948055
augmentation part -1.9503361 magnetization 0.0340015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.08180094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.67703185
PAW double counting = 82706.06773178 -71548.60617425
entropy T*S EENTRO = 0.02241791
eigenvalues EBANDS = -4915.69254597
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.79028301 eV
energy without entropy = 10828.76786510 energy(sigma->0) = 10828.78281037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 150) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7062289E-03 (-0.1045953E-03)
number of electron 638.0000051 magnetization 0.0948050
augmentation part -1.9510796 magnetization 0.0339990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.09717525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.68450356
PAW double counting = 82706.25095030 -71548.78296325
entropy T*S EENTRO = 0.02241781
eigenvalues EBANDS = -4915.69177902
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.78957678 eV
energy without entropy = 10828.76715897 energy(sigma->0) = 10828.78210418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 151) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6939848E-03 (-0.1015423E-03)
number of electron 638.0000051 magnetization 0.0948046
augmentation part -1.9518119 magnetization 0.0339965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.11232194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.69186366
PAW double counting = 82706.43134652 -71548.95702509
entropy T*S EENTRO = 0.02241771
eigenvalues EBANDS = -4915.69102070
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.78888280 eV
energy without entropy = 10828.76646509 energy(sigma->0) = 10828.78141023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 152) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6819455E-03 (-0.9857693E-04)
number of electron 638.0000051 magnetization 0.0948042
augmentation part -1.9525333 magnetization 0.0339940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.12724421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.69911369
PAW double counting = 82706.60896432 -71549.12840227
entropy T*S EENTRO = 0.02241762
eigenvalues EBANDS = -4915.69027093
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.78820085 eV
energy without entropy = 10828.76578324 energy(sigma->0) = 10828.78072831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 153) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6701037E-03 (-0.9569361E-04)
number of electron 638.0000051 magnetization 0.0948037
augmentation part -1.9532439 magnetization 0.0339915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.14194461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.70625516
PAW double counting = 82706.78392005 -71549.29720972
entropy T*S EENTRO = 0.02241752
eigenvalues EBANDS = -4915.68953029
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.78753075 eV
energy without entropy = 10828.76511323 energy(sigma->0) = 10828.78005824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 154) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6584528E-03 (-0.9289047E-04)
number of electron 638.0000051 magnetization 0.0948033
augmentation part -1.9539438 magnetization 0.0339890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.15642583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.71328944
PAW double counting = 82706.95623690 -71549.46346947
entropy T*S EENTRO = 0.02241743
eigenvalues EBANDS = -4915.68879882
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.78687230 eV
energy without entropy = 10828.76445487 energy(sigma->0) = 10828.77939982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 155) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6470013E-03 (-0.9016779E-04)
number of electron 638.0000051 magnetization 0.0948029
augmentation part -1.9546331 magnetization 0.0339865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.17069106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.72021803
PAW double counting = 82707.12588106 -71549.62714658
entropy T*S EENTRO = 0.02241734
eigenvalues EBANDS = -4915.68807612
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.78622529 eV
energy without entropy = 10828.76380795 energy(sigma->0) = 10828.77875285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 156) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6357519E-03 (-0.8752288E-04)
number of electron 638.0000051 magnetization 0.0948025
augmentation part -1.9553122 magnetization 0.0339839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.18474355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.72704247
PAW double counting = 82707.29288480 -71549.78827203
entropy T*S EENTRO = 0.02241725
eigenvalues EBANDS = -4915.68736202
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.78558954 eV
energy without entropy = 10828.76317229 energy(sigma->0) = 10828.77811712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 157) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6247126E-03 (-0.8495403E-04)
number of electron 638.0000051 magnetization 0.0948021
augmentation part -1.9559809 magnetization 0.0339813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.19858648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.73376428
PAW double counting = 82707.45729601 -71549.94689248
entropy T*S EENTRO = 0.02241717
eigenvalues EBANDS = -4915.68665629
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.78496483 eV
energy without entropy = 10828.76254766 energy(sigma->0) = 10828.77749244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 158) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6138808E-03 (-0.8245748E-04)
number of electron 638.0000051 magnetization 0.0948017
augmentation part -1.9566397 magnetization 0.0339788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.21222341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.74038504
PAW double counting = 82707.61911233 -71550.10300426
entropy T*S EENTRO = 0.02241708
eigenvalues EBANDS = -4915.68595846
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.78435095 eV
energy without entropy = 10828.76193387 energy(sigma->0) = 10828.77687859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 159) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6032500E-03 (-0.8002959E-04)
number of electron 638.0000051 magnetization 0.0948014
augmentation part -1.9572885 magnetization 0.0339762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.22565687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.74690607
PAW double counting = 82707.77843565 -71550.25670814
entropy T*S EENTRO = 0.02241700
eigenvalues EBANDS = -4915.68526863
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.78374770 eV
energy without entropy = 10828.76133070 energy(sigma->0) = 10828.77627536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 160) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5927768E-03 (-0.7767092E-04)
number of electron 638.0000051 magnetization 0.0948010
augmentation part -1.9579274 magnetization 0.0339736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.23888852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.75332845
PAW double counting = 82707.93535236 -71550.40808939
entropy T*S EENTRO = 0.02241692
eigenvalues EBANDS = -4915.68458753
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.78315492 eV
energy without entropy = 10828.76073800 energy(sigma->0) = 10828.77568261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 161) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5824717E-03 (-0.7537904E-04)
number of electron 638.0000051 magnetization 0.0948006
augmentation part -1.9585567 magnetization 0.0339710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.25192133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.75965360
PAW double counting = 82708.08986665 -71550.55715100
entropy T*S EENTRO = 0.02241684
eigenvalues EBANDS = -4915.68391493
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.78257245 eV
energy without entropy = 10828.76015561 energy(sigma->0) = 10828.77510017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 162) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5723387E-03 (-0.7315314E-04)
number of electron 638.0000051 magnetization 0.0948003
augmentation part -1.9591765 magnetization 0.0339684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.26475807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.76588282
PAW double counting = 82708.24199591 -71550.70390925
entropy T*S EENTRO = 0.02241677
eigenvalues EBANDS = -4915.68325067
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.78200011 eV
energy without entropy = 10828.75958335 energy(sigma->0) = 10828.77452786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 163) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5623962E-03 (-0.7099059E-04)
number of electron 638.0000051 magnetization 0.0948000
augmentation part -1.9597869 magnetization 0.0339658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.27740237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.77201766
PAW double counting = 82708.39171732 -71550.84834029
entropy T*S EENTRO = 0.02241669
eigenvalues EBANDS = -4915.68259390
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.78143772 eV
energy without entropy = 10828.75902102 energy(sigma->0) = 10828.77396548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 164) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5526616E-03 (-0.6888932E-04)
number of electron 638.0000051 magnetization 0.0947996
augmentation part -1.9603880 magnetization 0.0339633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.28985753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.77805953
PAW double counting = 82708.53905130 -71550.99046358
entropy T*S EENTRO = 0.02241662
eigenvalues EBANDS = -4915.68194389
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.78088505 eV
energy without entropy = 10828.75846844 energy(sigma->0) = 10828.77341285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 165) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5431184E-03 (-0.6684622E-04)
number of electron 638.0000051 magnetization 0.0947993
augmentation part -1.9609799 magnetization 0.0339607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.30212614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.78400970
PAW double counting = 82708.68406224 -71551.13034246
entropy T*S EENTRO = 0.02241655
eigenvalues EBANDS = -4915.68130056
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.78034194 eV
energy without entropy = 10828.75792539 energy(sigma->0) = 10828.77286975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 166) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5337242E-03 (-0.6486099E-04)
number of electron 638.0000051 magnetization 0.0947990
augmentation part -1.9615628 magnetization 0.0339581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.31420954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.78986908
PAW double counting = 82708.82684424 -71551.26806989
entropy T*S EENTRO = 0.02241648
eigenvalues EBANDS = -4915.68066477
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77980821 eV
energy without entropy = 10828.75739174 energy(sigma->0) = 10828.77233605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 167) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5244737E-03 (-0.6293228E-04)
number of electron 638.0000051 magnetization 0.0947987
augmentation part -1.9621368 magnetization 0.0339555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.32610947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.79563879
PAW double counting = 82708.96747769 -71551.40372508
entropy T*S EENTRO = 0.02241641
eigenvalues EBANDS = -4915.68003720
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77928374 eV
energy without entropy = 10828.75686733 energy(sigma->0) = 10828.77181160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 168) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5153684E-03 (-0.6105941E-04)
number of electron 638.0000051 magnetization 0.0947984
augmentation part -1.9627020 magnetization 0.0339529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.33782888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.80132015
PAW double counting = 82709.10594152 -71551.53728589
entropy T*S EENTRO = 0.02241634
eigenvalues EBANDS = -4915.67941747
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77876837 eV
energy without entropy = 10828.75635203 energy(sigma->0) = 10828.77129626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 169) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5064153E-03 (-0.5924004E-04)
number of electron 638.0000051 magnetization 0.0947981
augmentation part -1.9632586 magnetization 0.0339503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.34937017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.80691441
PAW double counting = 82709.24226776 -71551.66878325
entropy T*S EENTRO = 0.02241627
eigenvalues EBANDS = -4915.67880568
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77826195 eV
energy without entropy = 10828.75584568 energy(sigma->0) = 10828.77078986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 170) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4976179E-03 (-0.5747601E-04)
number of electron 638.0000051 magnetization 0.0947978
augmentation part -1.9638066 magnetization 0.0339477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.36073612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.81242285
PAW double counting = 82709.37648471 -71551.79824449
entropy T*S EENTRO = 0.02241621
eigenvalues EBANDS = -4915.67820143
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77776434 eV
energy without entropy = 10828.75534813 energy(sigma->0) = 10828.77029227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 171) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4890041E-03 (-0.5576521E-04)
number of electron 638.0000051 magnetization 0.0947975
augmentation part -1.9643464 magnetization 0.0339450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.37193008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.81784703
PAW double counting = 82709.50863309 -71551.92570915
entropy T*S EENTRO = 0.02241615
eigenvalues EBANDS = -4915.67760430
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77727533 eV
energy without entropy = 10828.75485918 energy(sigma->0) = 10828.76980328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 172) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4805714E-03 (-0.5410423E-04)
number of electron 638.0000051 magnetization 0.0947972
augmentation part -1.9648778 magnetization 0.0339424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.38295487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.82318840
PAW double counting = 82709.63877614 -71552.05123932
entropy T*S EENTRO = 0.02241609
eigenvalues EBANDS = -4915.67701427
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77679476 eV
energy without entropy = 10828.75437867 energy(sigma->0) = 10828.76932273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 173) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4722799E-03 (-0.5249236E-04)
number of electron 638.0000051 magnetization 0.0947970
augmentation part -1.9654012 magnetization 0.0339398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.39381257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.82844813
PAW double counting = 82709.76695323 -71552.17487327
entropy T*S EENTRO = 0.02241603
eigenvalues EBANDS = -4915.67643166
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77632248 eV
energy without entropy = 10828.75390645 energy(sigma->0) = 10828.76885047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 174) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4641433E-03 (-0.5092825E-04)
number of electron 638.0000051 magnetization 0.0947967
augmentation part -1.9659166 magnetization 0.0339372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.40450604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.83362754
PAW double counting = 82709.89314668 -71552.29659219
entropy T*S EENTRO = 0.02241597
eigenvalues EBANDS = -4915.67585622
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77585834 eV
energy without entropy = 10828.75344237 energy(sigma->0) = 10828.76838635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 175) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4561631E-03 (-0.4940852E-04)
number of electron 638.0000051 magnetization 0.0947964
augmentation part -1.9664241 magnetization 0.0339346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.41503823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.83872795
PAW double counting = 82710.01732029 -71552.41635881
entropy T*S EENTRO = 0.02241591
eigenvalues EBANDS = -4915.67528754
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77540217 eV
energy without entropy = 10828.75298626 energy(sigma->0) = 10828.76793020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 176) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4483200E-03 (-0.4793406E-04)
number of electron 638.0000051 magnetization 0.0947962
augmentation part -1.9669239 magnetization 0.0339320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.42541105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.84375033
PAW double counting = 82710.13951541 -71552.53421349
entropy T*S EENTRO = 0.02241585
eigenvalues EBANDS = -4915.67472580
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77495385 eV
energy without entropy = 10828.75253800 energy(sigma->0) = 10828.76748190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 177) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4406101E-03 (-0.4650409E-04)
number of electron 638.0000051 magnetization 0.0947960
augmentation part -1.9674160 magnetization 0.0339294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.43562699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.84869592
PAW double counting = 82710.25979002 -71552.65021310
entropy T*S EENTRO = 0.02241580
eigenvalues EBANDS = -4915.67417100
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77451324 eV
energy without entropy = 10828.75209745 energy(sigma->0) = 10828.76704131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 178) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4330581E-03 (-0.4511705E-04)
number of electron 638.0000051 magnetization 0.0947957
augmentation part -1.9679007 magnetization 0.0339268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.44568882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.85356606
PAW double counting = 82710.37821545 -71552.76442790
entropy T*S EENTRO = 0.02241574
eigenvalues EBANDS = -4915.67362294
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77408019 eV
energy without entropy = 10828.75166444 energy(sigma->0) = 10828.76660827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 179) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4256617E-03 (-0.4376947E-04)
number of electron 638.0000051 magnetization 0.0947955
augmentation part -1.9683781 magnetization 0.0339242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.45559927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.85836205
PAW double counting = 82710.49484140 -71552.87690655
entropy T*S EENTRO = 0.02241569
eigenvalues EBANDS = -4915.67308139
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77365452 eV
energy without entropy = 10828.75123883 energy(sigma->0) = 10828.76618263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 180) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4183972E-03 (-0.4245840E-04)
number of electron 638.0000051 magnetization 0.0947952
augmentation part -1.9688481 magnetization 0.0339216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.46536043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.86308493
PAW double counting = 82710.60969372 -71552.98767406
entropy T*S EENTRO = 0.02241564
eigenvalues EBANDS = -4915.67254626
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77323613 eV
energy without entropy = 10828.75082049 energy(sigma->0) = 10828.76576425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 181) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4112428E-03 (-0.4118261E-04)
number of electron 638.0000051 magnetization 0.0947950
augmentation part -1.9693109 magnetization 0.0339190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.47497354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.86773548
PAW double counting = 82710.72280314 -71553.09676045
entropy T*S EENTRO = 0.02241559
eigenvalues EBANDS = -4915.67201792
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77282488 eV
energy without entropy = 10828.75040929 energy(sigma->0) = 10828.76535302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 182) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4041716E-03 (-0.3994487E-04)
number of electron 638.0000051 magnetization 0.0947948
augmentation part -1.9697666 magnetization 0.0339164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.48443950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.87231433
PAW double counting = 82710.83420173 -71553.20419708
entropy T*S EENTRO = 0.02241554
eigenvalues EBANDS = -4915.67149690
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77242071 eV
energy without entropy = 10828.75000517 energy(sigma->0) = 10828.76494887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 183) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3972213E-03 (-0.3874350E-04)
number of electron 638.0000051 magnetization 0.0947946
augmentation part -1.9702154 magnetization 0.0339139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.49376105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.87682273
PAW double counting = 82710.94391051 -71553.31000402
entropy T*S EENTRO = 0.02241549
eigenvalues EBANDS = -4915.67098277
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77202349 eV
energy without entropy = 10828.74960800 energy(sigma->0) = 10828.76455166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 184) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3904038E-03 (-0.3757701E-04)
number of electron 638.0000051 magnetization 0.0947944
augmentation part -1.9706572 magnetization 0.0339113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.50294083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.88126185
PAW double counting = 82711.05193924 -71553.41419017
entropy T*S EENTRO = 0.02241545
eigenvalues EBANDS = -4915.67047503
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77163309 eV
energy without entropy = 10828.74921764 energy(sigma->0) = 10828.76416127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 185) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3837129E-03 (-0.3644536E-04)
number of electron 638.0000051 magnetization 0.0947942
augmentation part -1.9710923 magnetization 0.0339087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.51198112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.88563272
PAW double counting = 82711.15829420 -71553.51676102
entropy T*S EENTRO = 0.02241540
eigenvalues EBANDS = -4915.66997340
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77124937 eV
energy without entropy = 10828.74883397 energy(sigma->0) = 10828.76377757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 186) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3771605E-03 (-0.3534616E-04)
number of electron 638.0000051 magnetization 0.0947940
augmentation part -1.9715207 magnetization 0.0339062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.52088417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.88993647
PAW double counting = 82711.26301492 -71553.61775514
entropy T*S EENTRO = 0.02241535
eigenvalues EBANDS = -4915.66947781
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77087221 eV
energy without entropy = 10828.74845686 energy(sigma->0) = 10828.76340043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 187) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3707180E-03 (-0.3427673E-04)
number of electron 638.0000051 magnetization 0.0947938
augmentation part -1.9719425 magnetization 0.0339036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.52965140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.89417396
PAW double counting = 82711.36615325 -71553.71722356
entropy T*S EENTRO = 0.02241531
eigenvalues EBANDS = -4915.66898864
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77050150 eV
energy without entropy = 10828.74808619 energy(sigma->0) = 10828.76302973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 188) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3643769E-03 (-0.3323699E-04)
number of electron 638.0000051 magnetization 0.0947936
augmentation part -1.9723578 magnetization 0.0339011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.53828421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.89834593
PAW double counting = 82711.46773048 -71553.81518703
entropy T*S EENTRO = 0.02241527
eigenvalues EBANDS = -4915.66850590
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.77013712 eV
energy without entropy = 10828.74772185 energy(sigma->0) = 10828.76266536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 189) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3581127E-03 (-0.3223222E-04)
number of electron 638.0000051 magnetization 0.0947934
augmentation part -1.9727667 magnetization 0.0338985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.54678382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.90245308
PAW double counting = 82711.56777398 -71553.91167224
entropy T*S EENTRO = 0.02241522
eigenvalues EBANDS = -4915.66802979
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.76977901 eV
energy without entropy = 10828.74736378 energy(sigma->0) = 10828.76230726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 190) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3520060E-03 (-0.3125701E-04)
number of electron 638.0000051 magnetization 0.0947932
augmentation part -1.9731693 magnetization 0.0338958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.55515455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.90649716
PAW double counting = 82711.66628479 -71554.00667876
entropy T*S EENTRO = 0.02241518
eigenvalues EBANDS = -4915.66755941
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.76942700 eV
energy without entropy = 10828.74701182 energy(sigma->0) = 10828.76195527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 191) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3460189E-03 (-0.3032111E-04)
number of electron 638.0000051 magnetization 0.0947930
augmentation part -1.9735659 magnetization 0.0338930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.56339839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.91047917
PAW double counting = 82711.76324692 -71554.10018975
entropy T*S EENTRO = 0.02241514
eigenvalues EBANDS = -4915.66709468
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.76908098 eV
energy without entropy = 10828.74666584 energy(sigma->0) = 10828.76160927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 192) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3402298E-03 (-0.2941288E-04)
number of electron 638.0000051 magnetization 0.0947929
augmentation part -1.9739567 magnetization 0.0338899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.57152138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.91440169
PAW double counting = 82711.85871564 -71554.19225799
entropy T*S EENTRO = 0.02241510
eigenvalues EBANDS = -4915.66663488
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.76874075 eV
energy without entropy = 10828.74632565 energy(sigma->0) = 10828.76126905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 193) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3345653E-03 (-0.2853144E-04)
number of electron 638.0000051 magnetization 0.0947927
augmentation part -1.9743416 magnetization 0.0338866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.57952483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.91826563
PAW double counting = 82711.95273074 -71554.28292239
entropy T*S EENTRO = 0.02241507
eigenvalues EBANDS = -4915.66618061
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.76840619 eV
energy without entropy = 10828.74599112 energy(sigma->0) = 10828.76093450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 194) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3290254E-03 (-0.2766812E-04)
number of electron 638.0000051 magnetization 0.0947925
augmentation part -1.9747207 magnetization 0.0338831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11753.58741083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.92207205
PAW double counting = 82712.04530895 -71554.37219891
entropy T*S EENTRO = 0.02241503
eigenvalues EBANDS = -4915.66573171
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.76807716 eV
energy without entropy = 10828.74566213 energy(sigma->0) = 10828.76060548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 195) ---------------------------------------
CMBJ = 1.3545