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 2024.08.15 01:31:30
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
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) ~ ConfSearche
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
0.000000 0.500000 0.000000 0.000000
0.000000 0.437500 0.000000 0.000000
0.000000 0.375000 0.000000 0.000000
0.000000 0.312500 0.000000 0.000000
0.000000 0.250000 0.000000 0.000000
0.000000 0.187500 0.000000 0.000000
0.000000 0.125000 0.000000 0.000000
0.000000 0.062500 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
0.062500 0.000000 0.000000 0.000000
0.125000 0.000000 0.000000 0.000000
0.187500 0.000000 0.000000 0.000000
0.250000 0.000000 0.000000 0.000000
0.312500 0.000000 0.000000 0.000000
0.375000 0.000000 0.000000 0.000000
0.437500 0.000000 0.000000 0.000000
0.500000 0.000000 0.000000 0.000000
0.464286 0.000000 0.035714 0.000000
0.428571 0.000000 0.071429 0.000000
0.392857 0.000000 0.107143 0.000000
0.357143 0.000000 0.142857 0.000000
0.321429 0.000000 0.178571 0.000000
0.285714 0.000000 0.214286 0.000000
0.250000 0.000000 0.250000 0.000000
0.214286 0.000000 0.285714 0.000000
0.178571 0.000000 0.321429 0.000000
0.142857 0.000000 0.357143 0.000000
0.107143 0.000000 0.392857 0.000000
0.071429 0.000000 0.428571 0.000000
0.035714 0.000000 0.464286 0.000000
0.000000 0.000000 0.500000 0.000000
0.000000 0.000000 0.437500 0.000000
0.000000 0.000000 0.375000 0.000000
0.000000 0.000000 0.312500 0.000000
0.000000 0.000000 0.250000 0.000000
0.000000 0.000000 0.187500 0.000000
0.000000 0.000000 0.125000 0.000000
0.000000 0.000000 0.062500 0.000000
0.000000 0.000000 0.000000 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
-0.000011 0.038529 -0.013616 0.000000
-0.000010 0.033713 -0.011914 0.000000
-0.000009 0.028896 -0.010212 0.000000
-0.000007 0.024080 -0.008510 0.000000
-0.000006 0.019264 -0.006808 0.000000
-0.000004 0.014448 -0.005106 0.000000
-0.000003 0.009632 -0.003404 0.000000
-0.000001 0.004816 -0.001702 0.000000
0.000000 0.000000 0.000000 0.000000
0.004171 -0.002409 -0.001701 0.000000
0.008341 -0.004818 -0.003403 0.000000
0.012512 -0.007227 -0.005104 0.000000
0.016682 -0.009636 -0.006805 0.000000
0.020853 -0.012045 -0.008506 0.000000
0.025023 -0.014454 -0.010208 0.000000
0.029194 -0.016863 -0.011909 0.000000
0.033364 -0.019272 -0.013610 0.000000
0.030982 -0.017895 -0.009719 0.000000
0.028600 -0.016518 -0.005828 0.000000
0.026218 -0.015141 -0.001937 0.000000
0.023836 -0.013764 0.001954 0.000000
0.021454 -0.012387 0.005845 0.000000
0.019072 -0.011010 0.009735 0.000000
0.016690 -0.009633 0.013626 0.000000
0.014308 -0.008256 0.017517 0.000000
0.011926 -0.006879 0.021408 0.000000
0.009544 -0.005502 0.025299 0.000000
0.007162 -0.004125 0.029190 0.000000
0.004780 -0.002748 0.033081 0.000000
0.002398 -0.001371 0.036972 0.000000
0.000016 0.000006 0.040863 0.000000
0.000014 0.000005 0.035755 0.000000
0.000012 0.000004 0.030647 0.000000
0.000010 0.000004 0.025539 0.000000
0.000008 0.000003 0.020431 0.000000
0.000006 0.000002 0.015324 0.000000
0.000004 0.000001 0.010216 0.000000
0.000002 0.000001 0.005108 0.000000
0.000000 0.000000 0.000000 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 = Cs16Na7Y4AgIn3BiCl48 (P1) ~ ConfSearche
POSCAR = Cs16Na7Y4AgIn3BiCl48 (P1) ~ ConfSearche
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 = 0 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
-0.00001149 0.03852858 -0.01361569 0.000
-0.00001005 0.03371251 -0.01191373 0.000
-0.00000862 0.02889644 -0.01021177 0.000
-0.00000718 0.02408036 -0.00850981 0.000
-0.00000575 0.01926429 -0.00680785 0.000
-0.00000431 0.01444822 -0.00510589 0.000
-0.00000287 0.00963215 -0.00340392 0.000
-0.00000144 0.00481607 -0.00170196 0.000
0.00000000 0.00000000 0.00000000 0.000
0.00417055 -0.00240904 -0.00170127 0.000
0.00834110 -0.00481807 -0.00340255 0.000
0.01251165 -0.00722711 -0.00510382 0.000
0.01668219 -0.00963615 -0.00680509 0.000
0.02085274 -0.01204518 -0.00850637 0.000
0.02502329 -0.01445422 -0.01020764 0.000
0.02919384 -0.01686326 -0.01190891 0.000
0.03336439 -0.01927230 -0.01361019 0.000
0.03098239 -0.01789530 -0.00971924 0.000
0.02860040 -0.01651831 -0.00582830 0.000
0.02621841 -0.01514131 -0.00193736 0.000
0.02383642 -0.01376432 0.00195357 0.000
0.02145443 -0.01238732 0.00584452 0.000
0.01907243 -0.01101033 0.00973546 0.000
0.01669044 -0.00963333 0.01362640 0.000
0.01430844 -0.00825634 0.01751735 0.000
0.01192645 -0.00687934 0.02140829 0.000
0.00954446 -0.00550235 0.02529923 0.000
0.00716247 -0.00412536 0.02919016 0.000
0.00478048 -0.00274836 0.03308111 0.000
0.00239848 -0.00137137 0.03697205 0.000
0.00001649 0.00000563 0.04086299 0.000
0.00001443 0.00000492 0.03575512 0.000
0.00001237 0.00000422 0.03064724 0.000
0.00001030 0.00000352 0.02553937 0.000
0.00000824 0.00000281 0.02043150 0.000
0.00000618 0.00000211 0.01532362 0.000
0.00000412 0.00000141 0.01021575 0.000
0.00000206 0.00000070 0.00510787 0.000
0.00000000 0.00000000 0.00000000 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
0.00000000 0.50000000 0.00000000 0.000
0.00000000 0.43750000 0.00000000 0.000
0.00000000 0.37500000 0.00000000 0.000
0.00000000 0.31250000 0.00000000 0.000
0.00000000 0.25000000 0.00000000 0.000
0.00000000 0.18750000 0.00000000 0.000
0.00000000 0.12500000 0.00000000 0.000
0.00000000 0.06250000 0.00000000 0.000
0.00000000 0.00000000 0.00000000 0.000
0.06250000 0.00000000 0.00000000 0.000
0.12500000 0.00000000 0.00000000 0.000
0.18750000 0.00000000 0.00000000 0.000
0.25000000 0.00000000 0.00000000 0.000
0.31250000 0.00000000 0.00000000 0.000
0.37500000 0.00000000 0.00000000 0.000
0.43750000 0.00000000 0.00000000 0.000
0.50000000 0.00000000 0.00000000 0.000
0.46428570 0.00000000 0.03571430 0.000
0.42857140 0.00000000 0.07142860 0.000
0.39285710 0.00000000 0.10714290 0.000
0.35714290 0.00000000 0.14285710 0.000
0.32142860 0.00000000 0.17857140 0.000
0.28571430 0.00000000 0.21428570 0.000
0.25000000 0.00000000 0.25000000 0.000
0.21428570 0.00000000 0.28571430 0.000
0.17857140 0.00000000 0.32142860 0.000
0.14285710 0.00000000 0.35714290 0.000
0.10714290 0.00000000 0.39285710 0.000
0.07142860 0.00000000 0.42857140 0.000
0.03571430 0.00000000 0.46428570 0.000
0.00000000 0.00000000 0.50000000 0.000
0.00000000 0.00000000 0.43750000 0.000
0.00000000 0.00000000 0.37500000 0.000
0.00000000 0.00000000 0.31250000 0.000
0.00000000 0.00000000 0.25000000 0.000
0.00000000 0.00000000 0.18750000 0.000
0.00000000 0.00000000 0.12500000 0.000
0.00000000 0.00000000 0.06250000 0.000
0.00000000 0.00000000 0.00000000 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 : 0.0000 0.5000 0.0000 plane waves: 60412
k-point 16 : 0.0000 0.4375 0.0000 plane waves: 60419
k-point 17 : 0.0000 0.3750 0.0000 plane waves: 60405
k-point 18 : 0.0000 0.3125 0.0000 plane waves: 60421
k-point 19 : 0.0000 0.2500 0.0000 plane waves: 60449
k-point 20 : 0.0000 0.1875 0.0000 plane waves: 60449
k-point 21 : 0.0000 0.1250 0.0000 plane waves: 60491
k-point 22 : 0.0000 0.0625 0.0000 plane waves: 60486
k-point 23 : 0.0000 0.0000 0.0000 plane waves: 60485
k-point 24 : 0.0625 0.0000 0.0000 plane waves: 60483
k-point 25 : 0.1250 0.0000 0.0000 plane waves: 60491
k-point 26 : 0.1875 0.0000 0.0000 plane waves: 60451
k-point 27 : 0.2500 0.0000 0.0000 plane waves: 60448
k-point 28 : 0.3125 0.0000 0.0000 plane waves: 60420
k-point 29 : 0.3750 0.0000 0.0000 plane waves: 60404
k-point 30 : 0.4375 0.0000 0.0000 plane waves: 60417
k-point 31 : 0.5000 0.0000 0.0000 plane waves: 60412
k-point 32 : 0.4643 0.0000 0.0357 plane waves: 60426
k-point 33 : 0.4286 0.0000 0.0714 plane waves: 60394
k-point 34 : 0.3929 0.0000 0.1071 plane waves: 60409
k-point 35 : 0.3571 0.0000 0.1429 plane waves: 60405
k-point 36 : 0.3214 0.0000 0.1786 plane waves: 60402
k-point 37 : 0.2857 0.0000 0.2143 plane waves: 60405
k-point 38 : 0.2500 0.0000 0.2500 plane waves: 60463
k-point 39 : 0.2143 0.0000 0.2857 plane waves: 60397
k-point 40 : 0.1786 0.0000 0.3214 plane waves: 60406
k-point 41 : 0.1429 0.0000 0.3571 plane waves: 60407
k-point 42 : 0.1071 0.0000 0.3929 plane waves: 60413
k-point 43 : 0.0714 0.0000 0.4286 plane waves: 60402
k-point 44 : 0.0357 0.0000 0.4643 plane waves: 60423
k-point 45 : 0.0000 0.0000 0.5000 plane waves: 60418
k-point 46 : 0.0000 0.0000 0.4375 plane waves: 60413
k-point 47 : 0.0000 0.0000 0.3750 plane waves: 60409
k-point 48 : 0.0000 0.0000 0.3125 plane waves: 60416
k-point 49 : 0.0000 0.0000 0.2500 plane waves: 60448
k-point 50 : 0.0000 0.0000 0.1875 plane waves: 60443
k-point 51 : 0.0000 0.0000 0.1250 plane waves: 60492
k-point 52 : 0.0000 0.0000 0.0625 plane waves: 60492
k-point 53 : 0.0000 0.0000 0.0000 plane waves: 60485
maximum and minimum number of plane-waves per node : 60492 60335
maximum number of plane-waves: 60492
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 :130240
total energy-change (2. order) : 0.2679294E+05 (-0.2540340E+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 = -0.00191367
eigenvalues EBANDS = 12646.80064679
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 26792.94038608 eV
energy without entropy = 26792.94229975 energy(sigma->0) = 26792.94102397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :231872
total energy-change (2. order) :-0.4896869E+04 (-0.4557123E+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 = -0.00200456
eigenvalues EBANDS = 7749.93165478
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 21896.07130318 eV
energy without entropy = 21896.07330775 energy(sigma->0) = 21896.07197137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :230400
total energy-change (2. order) :-0.9878810E+03 (-0.9040514E+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 = -0.00456955
eigenvalues EBANDS = 6762.05326825
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 20908.19035166 eV
energy without entropy = 20908.19492121 energy(sigma->0) = 20908.19187485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :230912
total energy-change (2. order) :-0.2208374E+03 (-0.2069058E+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 = 0.01155908
eigenvalues EBANDS = 6541.19974281
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 20687.35295486 eV
energy without entropy = 20687.34139578 energy(sigma->0) = 20687.34910183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :243968
total energy-change (2. order) :-0.5954271E+02 (-0.5615820E+02)
number of electron 638.0000006 magnetization -0.0576714
augmentation part 58.6486754 magnetization 0.0017921
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 = 0.01522868
eigenvalues EBANDS = 6481.65336678
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 20627.81024842 eV
energy without entropy = 20627.79501974 energy(sigma->0) = 20627.80517219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3237094E+04 (-0.5292382E+04)
number of electron 638.0000023 magnetization 0.0214547
augmentation part 37.1403596 magnetization -0.0049953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -8182.73436798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1288.64824915
PAW double counting = 496291.16350944 -484194.30398038
entropy T*S EENTRO = 0.00882853
eigenvalues EBANDS = -187.17958002
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 17390.71618313 eV
energy without entropy = 17390.70735460 energy(sigma->0) = 17390.71324028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
CMBJ = 1.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4109791E+04 (-0.3882897E+04)
number of electron 638.0000043 magnetization -0.0046426
augmentation part 12.7187840 magnetization -0.0014914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -8332.29574296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 634.47776499
PAW double counting = 596407.48936979 -584466.35017905
entropy T*S EENTRO = 0.02911281
eigenvalues EBANDS = -5914.80801171
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 13280.92565213 eV
energy without entropy = 13280.89653932 energy(sigma->0) = 13280.91594786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
CMBJ = 1.0197
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1848858E+04 (-0.7198746E+03)
number of electron 638.0000051 magnetization -0.0372891
augmentation part 2.8801391 magnetization 0.0050843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -10454.95319510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1241.01390494
PAW double counting = 238387.23808492 -226762.44671555
entropy T*S EENTRO = 0.01308959
eigenvalues EBANDS = -5931.21739742
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 11432.06741714 eV
energy without entropy = 11432.05432754 energy(sigma->0) = 11432.06305394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
CMBJ = 1.2032
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3587780E+03 (-0.2847241E+03)
number of electron 638.0000052 magnetization -0.0380128
augmentation part 0.9146858 magnetization 0.0055876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11769.37811978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1426.99290376
PAW double counting = 96115.36136705 -84858.43824066
entropy T*S EENTRO = 0.01332881
eigenvalues EBANDS = -4793.66518663
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 11073.28943587 eV
energy without entropy = 11073.27610706 energy(sigma->0) = 11073.28499293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
CMBJ = 1.3019
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1808429E+03 (-0.9091979E+02)
number of electron 638.0000051 magnetization -0.0367594
augmentation part 0.9300638 magnetization 0.0042593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11799.24272141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1406.00663000
PAW double counting = 68673.17472946 -57513.52622682
entropy T*S EENTRO = 0.01389260
eigenvalues EBANDS = -4826.38282724
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10892.44653534 eV
energy without entropy = 10892.43264273 energy(sigma->0) = 10892.44190447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
CMBJ = 1.3148
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6401827E+02 (-0.2833164E+02)
number of electron 638.0000051 magnetization -0.0265431
augmentation part 0.7145714 magnetization 0.0001250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11506.45445595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1348.78247766
PAW double counting = 64940.17088016 -53740.81891723
entropy T*S EENTRO = 0.01339624
eigenvalues EBANDS = -5165.66923691
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.42826286 eV
energy without entropy = 10828.41486662 energy(sigma->0) = 10828.42379745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
CMBJ = 1.3030
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1402168E+02 (-0.1712839E+02)
number of electron 638.0000052 magnetization -0.0165689
augmentation part 0.1564868 magnetization -0.0033485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11462.55582642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1361.56373392
PAW double counting = 67063.58154925 -55849.99605872
entropy T*S EENTRO = 0.01727809
eigenvalues EBANDS = -5250.60383619
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10814.40658062 eV
energy without entropy = 10814.38930252 energy(sigma->0) = 10814.40082125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
CMBJ = 1.3108
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4900459E+00 (-0.8439195E+01)
number of electron 638.0000052 magnetization -0.0160096
augmentation part -0.3261735 magnetization -0.0051690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11570.30955764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1381.85762874
PAW double counting = 69959.78237706 -58767.09657003
entropy T*S EENTRO = 0.02138100
eigenvalues EBANDS = -5141.75815229
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10814.89662647 eV
energy without entropy = 10814.87524547 energy(sigma->0) = 10814.88949947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
CMBJ = 1.3292
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5146208E+01 (-0.3494579E+01)
number of electron 638.0000051 magnetization -0.0187308
augmentation part -0.5488213 magnetization -0.0069516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11665.11519108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.57130061
PAW double counting = 72767.00139577 -61597.10747698
entropy T*S EENTRO = 0.02268910
eigenvalues EBANDS = -5021.73219726
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10820.04283461 eV
energy without entropy = 10820.02014551 energy(sigma->0) = 10820.03527158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
CMBJ = 1.3437
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4290222E+01 (-0.1703373E+01)
number of electron 638.0000051 magnetization -0.0231545
augmentation part -0.6466716 magnetization -0.0086859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11707.43337449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1378.13259167
PAW double counting = 75597.08463935 -64438.54962501
entropy T*S EENTRO = 0.02364453
eigenvalues EBANDS = -4957.32748611
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10824.33305706 eV
energy without entropy = 10824.30941253 energy(sigma->0) = 10824.32517555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
CMBJ = 1.3499
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2184768E+01 (-0.9505661E+00)
number of electron 638.0000051 magnetization -0.0297055
augmentation part -0.7726297 magnetization -0.0109062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11716.99654138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1373.80263217
PAW double counting = 78174.93477215 -67018.81256614
entropy T*S EENTRO = 0.02451283
eigenvalues EBANDS = -4938.83773893
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10826.51782494 eV
energy without entropy = 10826.49331211 energy(sigma->0) = 10826.50965400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
CMBJ = 1.3509
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9096915E+00 (-0.5044225E+00)
number of electron 638.0000051 magnetization -0.0387259
augmentation part -0.9440627 magnetization -0.0138777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11716.33747666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1374.30889943
PAW double counting = 80060.77928718 -68903.88475394
entropy T*S EENTRO = 0.02511168
eigenvalues EBANDS = -4939.86657494
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10827.42751643 eV
energy without entropy = 10827.40240475 energy(sigma->0) = 10827.41914587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
CMBJ = 1.3504
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3991164E+00 (-0.2913517E+00)
number of electron 638.0000051 magnetization -0.0503736
augmentation part -1.1079968 magnetization -0.0177558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11717.23284241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1377.26609409
PAW double counting = 81124.94594168 -69967.54905856
entropy T*S EENTRO = 0.02550396
eigenvalues EBANDS = -4942.03223623
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10827.82663279 eV
energy without entropy = 10827.80112883 energy(sigma->0) = 10827.81813147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
CMBJ = 1.3504
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2148103E+00 (-0.1912771E+00)
number of electron 638.0000051 magnetization -0.0647238
augmentation part -1.2350910 magnetization -0.0225122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11721.89267028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1380.06462832
PAW double counting = 81578.64376438 -70421.80466768
entropy T*S EENTRO = 0.02583785
eigenvalues EBANDS = -4939.39873820
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.04144305 eV
energy without entropy = 10828.01560520 energy(sigma->0) = 10828.03283043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
CMBJ = 1.3511
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1544011E+00 (-0.1310423E+00)
number of electron 638.0000051 magnetization -0.0813975
augmentation part -1.3262796 magnetization -0.0280661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11727.96552647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1381.75286150
PAW double counting = 81728.40721450 -70572.64452690
entropy T*S EENTRO = 0.02621008
eigenvalues EBANDS = -4933.78363886
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.19584416 eV
energy without entropy = 10828.16963408 energy(sigma->0) = 10828.18710746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
CMBJ = 1.3520
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1388670E+00 (-0.9400978E-01)
number of electron 638.0000051 magnetization -0.0987484
augmentation part -1.3930620 magnetization -0.0339084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11733.01246763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1382.54551055
PAW double counting = 81795.94901990 -70641.10040043
entropy T*S EENTRO = 0.02662171
eigenvalues EBANDS = -4928.47678390
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.33471111 eV
energy without entropy = 10828.30808941 energy(sigma->0) = 10828.32583721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
CMBJ = 1.3528
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1394225E+00 (-0.7062345E-01)
number of electron 638.0000051 magnetization -0.1130705
augmentation part -1.4433063 magnetization -0.0388541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11736.43215812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1382.94507309
PAW double counting = 81877.14793258 -70722.79869569
entropy T*S EENTRO = 0.02691544
eigenvalues EBANDS = -4924.81826252
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.47413360 eV
energy without entropy = 10828.44721816 energy(sigma->0) = 10828.46516179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
CMBJ = 1.3533
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1417369E+00 (-0.5410524E-01)
number of electron 638.0000051 magnetization -0.1193843
augmentation part -1.4816742 magnetization -0.0412507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11738.71418233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1383.23513582
PAW double counting = 81985.82755598 -70831.64481034
entropy T*S EENTRO = 0.02674560
eigenvalues EBANDS = -4922.51836663
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.61587048 eV
energy without entropy = 10828.58912488 energy(sigma->0) = 10828.60695528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
CMBJ = 1.3536
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1345220E+00 (-0.4190467E-01)
number of electron 638.0000051 magnetization -0.1155041
augmentation part -1.5122953 magnetization -0.0403423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11740.41453601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1383.49456614
PAW double counting = 82105.46188524 -70951.27007230
entropy T*S EENTRO = 0.02582879
eigenvalues EBANDS = -4920.95181872
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.75039249 eV
energy without entropy = 10828.72456370 energy(sigma->0) = 10828.74178289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
CMBJ = 1.3539
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1127372E+00 (-0.3294227E-01)
number of electron 638.0000051 magnetization -0.1057863
augmentation part -1.5381176 magnetization -0.0375112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11741.78739736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1383.72684793
PAW double counting = 82217.05241111 -71062.77808487
entropy T*S EENTRO = 0.02442075
eigenvalues EBANDS = -4919.78009844
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.86312970 eV
energy without entropy = 10828.83870895 energy(sigma->0) = 10828.85498945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
CMBJ = 1.3540
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8346277E-01 (-0.2645273E-01)
number of electron 638.0000051 magnetization -0.0970795
augmentation part -1.5605289 magnetization -0.0349027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11742.90056956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1383.92592355
PAW double counting = 82309.47074774 -71155.08824101
entropy T*S EENTRO = 0.02316767
eigenvalues EBANDS = -4918.88931153
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.94659247 eV
energy without entropy = 10828.92342479 energy(sigma->0) = 10828.93886991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
CMBJ = 1.3541
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5705122E-01 (-0.2155704E-01)
number of electron 638.0000051 magnetization -0.0924509
augmentation part -1.5800460 magnetization -0.0334768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11743.80413988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.09560738
PAW double counting = 82380.31014706 -71225.81844444
entropy T*S EENTRO = 0.02243241
eigenvalues EBANDS = -4918.20631664
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.00364369 eV
energy without entropy = 10828.98121128 energy(sigma->0) = 10828.99616622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
CMBJ = 1.3542
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3753304E-01 (-0.1770949E-01)
number of electron 638.0000051 magnetization -0.0912991
augmentation part -1.5971153 magnetization -0.0330802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11744.55015573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.24311140
PAW double counting = 82432.46451706 -71277.87372887
entropy T*S EENTRO = 0.02216489
eigenvalues EBANDS = -4917.66862208
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.04117673 eV
energy without entropy = 10829.01901184 energy(sigma->0) = 10829.03378843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
CMBJ = 1.3543
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2365857E-01 (-0.1466826E-01)
number of electron 638.0000051 magnetization -0.0919686
augmentation part -1.6121764 magnetization -0.0332351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11745.16464437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.37302363
PAW double counting = 82470.57386143 -71315.89212264
entropy T*S EENTRO = 0.02216503
eigenvalues EBANDS = -4917.25107018
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.06483530 eV
energy without entropy = 10829.04267027 energy(sigma->0) = 10829.05744695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
CMBJ = 1.3544
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1396629E-01 (-0.1225626E-01)
number of electron 638.0000051 magnetization -0.0931485
augmentation part -1.6254628 magnetization -0.0335552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11745.66651832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.48912252
PAW double counting = 82498.78029686 -71344.01336277
entropy T*S EENTRO = 0.02226316
eigenvalues EBANDS = -4916.93652427
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.07880158 eV
energy without entropy = 10829.05653843 energy(sigma->0) = 10829.07138053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
CMBJ = 1.3544
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7779638E-02 (-0.1032277E-01)
number of electron 638.0000051 magnetization -0.0941619
augmentation part -1.6371690 magnetization -0.0338413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11746.08249257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.59477019
PAW double counting = 82520.13938242 -71365.29524294
entropy T*S EENTRO = 0.02236512
eigenvalues EBANDS = -4916.69572157
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.08658122 eV
energy without entropy = 10829.06421611 energy(sigma->0) = 10829.07912618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
CMBJ = 1.3544
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3770787E-02 (-0.8754459E-02)
number of electron 638.0000051 magnetization -0.0948017
augmentation part -1.6474907 magnetization -0.0340292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11746.43014740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.69112341
PAW double counting = 82536.79546595 -71381.88133467
entropy T*S EENTRO = 0.02243563
eigenvalues EBANDS = -4916.51074294
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.09035201 eV
energy without entropy = 10829.06791638 energy(sigma->0) = 10829.08287347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1030989E-02 (-0.7476130E-02)
number of electron 638.0000051 magnetization -0.0951003
augmentation part -1.6565675 magnetization -0.0341212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11746.71925406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.77809434
PAW double counting = 82550.19012699 -71395.21164961
entropy T*S EENTRO = 0.02247140
eigenvalues EBANDS = -4916.37199284
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.09138300 eV
energy without entropy = 10829.06891160 energy(sigma->0) = 10829.08389253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6008574E-03 (-0.6489691E-02)
number of electron 638.0000051 magnetization -0.0951710
augmentation part -1.6646316 magnetization -0.0341480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11746.96280469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.85611490
PAW double counting = 82561.23704239 -71406.19990126
entropy T*S EENTRO = 0.02248181
eigenvalues EBANDS = -4916.26576314
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.09078214 eV
energy without entropy = 10829.06830033 energy(sigma->0) = 10829.08328820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1722501E-02 (-0.5835893E-02)
number of electron 638.0000051 magnetization -0.0951263
augmentation part -1.6719794 magnetization -0.0341447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11747.17081834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.92645045
PAW double counting = 82570.53450596 -71415.44286987
entropy T*S EENTRO = 0.02247836
eigenvalues EBANDS = -4916.18431290
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.08905964 eV
energy without entropy = 10829.06658128 energy(sigma->0) = 10829.08156685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2662885E-02 (-0.5413820E-02)
number of electron 638.0000051 magnetization -0.0950459
augmentation part -1.6788775 magnetization -0.0341296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11747.35424206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1384.99151538
PAW double counting = 82578.52632891 -71423.38321806
entropy T*S EENTRO = 0.02246996
eigenvalues EBANDS = -4916.12008831
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.08639676 eV
energy without entropy = 10829.06392680 energy(sigma->0) = 10829.07890677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3608230E-02 (-0.5112360E-02)
number of electron 638.0000051 magnetization -0.0949736
augmentation part -1.6854478 magnetization -0.0341154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11747.51976689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.05333351
PAW double counting = 82585.52701345 -71430.33296944
entropy T*S EENTRO = 0.02246181
eigenvalues EBANDS = -4916.07091461
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.08278853 eV
energy without entropy = 10829.06032672 energy(sigma->0) = 10829.07530126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4307899E-02 (-0.4862485E-02)
number of electron 638.0000051 magnetization -0.0949249
augmentation part -1.6917922 magnetization -0.0341057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11747.67346070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.11317147
PAW double counting = 82591.75574477 -71436.51200984
entropy T*S EENTRO = 0.02245599
eigenvalues EBANDS = -4916.03104942
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.07848063 eV
energy without entropy = 10829.05602463 energy(sigma->0) = 10829.07099529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4967707E-02 (-0.4622756E-02)
number of electron 638.0000051 magnetization -0.0948994
augmentation part -1.6978998 magnetization -0.0340996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11747.81624683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.17139377
PAW double counting = 82597.36457573 -71442.07095302
entropy T*S EENTRO = 0.02245269
eigenvalues EBANDS = -4916.00133527
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.07351292 eV
energy without entropy = 10829.05106023 energy(sigma->0) = 10829.06602869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5309659E-02 (-0.4403543E-02)
number of electron 638.0000051 magnetization -0.0948901
augmentation part -1.7038206 magnetization -0.0340950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11747.95127162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.22807428
PAW double counting = 82602.45271437 -71447.11057666
entropy T*S EENTRO = 0.02245122
eigenvalues EBANDS = -4915.97681233
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.06820326 eV
energy without entropy = 10829.04575204 energy(sigma->0) = 10829.06071952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5604253E-02 (-0.4181532E-02)
number of electron 638.0000051 magnetization -0.0948893
augmentation part -1.7095405 magnetization -0.0340912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11748.07890080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.28326917
PAW double counting = 82607.11178474 -71451.72158711
entropy T*S EENTRO = 0.02245073
eigenvalues EBANDS = -4915.95804075
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.06259901 eV
energy without entropy = 10829.04014828 energy(sigma->0) = 10829.05511543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5710480E-02 (-0.3972315E-02)
number of electron 638.0000051 magnetization -0.0948914
augmentation part -1.7150774 magnetization -0.0340879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11748.20051728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.33692139
PAW double counting = 82611.39943864 -71455.96243534
entropy T*S EENTRO = 0.02245059
eigenvalues EBANDS = -4915.94259216
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.05688853 eV
energy without entropy = 10829.03443794 energy(sigma->0) = 10829.04940500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5752259E-02 (-0.3774259E-02)
number of electron 638.0000051 magnetization -0.0948931
augmentation part -1.7204424 magnetization -0.0340845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11748.31684874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.38908117
PAW double counting = 82615.37208273 -71459.88933833
entropy T*S EENTRO = 0.02245041
eigenvalues EBANDS = -4915.92991369
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.05113627 eV
energy without entropy = 10829.02868586 energy(sigma->0) = 10829.04365280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5735112E-02 (-0.3581091E-02)
number of electron 638.0000051 magnetization -0.0948934
augmentation part -1.7256369 magnetization -0.0340807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11748.42854549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.43981391
PAW double counting = 82619.07421618 -71463.54689445
entropy T*S EENTRO = 0.02245003
eigenvalues EBANDS = -4915.91926195
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.04540116 eV
energy without entropy = 10829.02295112 energy(sigma->0) = 10829.03791781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5663117E-02 (-0.3406075E-02)
number of electron 638.0000051 magnetization -0.0948921
augmentation part -1.7306814 magnetization -0.0340765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11748.53608588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.48911450
PAW double counting = 82622.53456303 -71466.96386496
entropy T*S EENTRO = 0.02244947
eigenvalues EBANDS = -4915.91006123
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.03973804 eV
energy without entropy = 10829.01728857 energy(sigma->0) = 10829.03225488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5583778E-02 (-0.3237016E-02)
number of electron 638.0000051 magnetization -0.0948898
augmentation part -1.7355767 magnetization -0.0340721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11748.63995417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.53712489
PAW double counting = 82625.78580318 -71470.17284363
entropy T*S EENTRO = 0.02244875
eigenvalues EBANDS = -4915.90204802
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.03415426 eV
energy without entropy = 10829.01170551 energy(sigma->0) = 10829.02667134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5473349E-02 (-0.3085141E-02)
number of electron 638.0000051 magnetization -0.0948869
augmentation part -1.7403416 magnetization -0.0340678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11748.74048660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.58385320
PAW double counting = 82628.84426483 -71473.19019272
entropy T*S EENTRO = 0.02244796
eigenvalues EBANDS = -4915.89482909
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.02868091 eV
energy without entropy = 10829.00623295 energy(sigma->0) = 10829.02119826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5368952E-02 (-0.2944458E-02)
number of electron 638.0000051 magnetization -0.0948839
augmentation part -1.7449859 magnetization -0.0340640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11748.83810392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.62944216
PAW double counting = 82631.73323155 -71476.03906342
entropy T*S EENTRO = 0.02244713
eigenvalues EBANDS = -4915.88826491
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.02331196 eV
energy without entropy = 10829.00086482 energy(sigma->0) = 10829.01582958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5262724E-02 (-0.2812218E-02)
number of electron 638.0000051 magnetization -0.0948810
augmentation part -1.7495153 magnetization -0.0340613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11748.93308456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.67396812
PAW double counting = 82634.46804074 -71478.73474010
entropy T*S EENTRO = 0.02244632
eigenvalues EBANDS = -4915.88220464
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.01804924 eV
energy without entropy = 10828.99560292 energy(sigma->0) = 10829.01056713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5150688E-02 (-0.2691412E-02)
number of electron 638.0000051 magnetization -0.0948783
augmentation part -1.7539416 magnetization -0.0340599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.02566462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.71748145
PAW double counting = 82637.06076834 -71481.28926940
entropy T*S EENTRO = 0.02244552
eigenvalues EBANDS = -4915.87648608
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.01289855 eV
energy without entropy = 10828.99045303 energy(sigma->0) = 10829.00541671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5048104E-02 (-0.2578502E-02)
number of electron 638.0000051 magnetization -0.0948757
augmentation part -1.7582699 magnetization -0.0340598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.11603947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.76007043
PAW double counting = 82639.52454591 -71483.71569969
entropy T*S EENTRO = 0.02244475
eigenvalues EBANDS = -4915.87109481
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.00785044 eV
energy without entropy = 10828.98540569 energy(sigma->0) = 10829.00036886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4944729E-02 (-0.2473841E-02)
number of electron 638.0000051 magnetization -0.0948733
augmentation part -1.7625075 magnetization -0.0340607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.20441256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.80178470
PAW double counting = 82641.86876216 -71486.02337954
entropy T*S EENTRO = 0.02244400
eigenvalues EBANDS = -4915.86591633
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10829.00290572 eV
energy without entropy = 10828.98046171 energy(sigma->0) = 10828.99542438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4848040E-02 (-0.2376362E-02)
number of electron 638.0000051 magnetization -0.0948710
augmentation part -1.7666585 magnetization -0.0340622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.29089749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.84267708
PAW double counting = 82644.10256776 -71488.22141285
entropy T*S EENTRO = 0.02244328
eigenvalues EBANDS = -4915.86094338
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.99805767 eV
energy without entropy = 10828.97561439 energy(sigma->0) = 10828.99057658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4754634E-02 (-0.2283908E-02)
number of electron 638.0000051 magnetization -0.0948687
augmentation part -1.7707231 magnetization -0.0340639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.37561168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.88278249
PAW double counting = 82646.23320297 -71490.31700533
entropy T*S EENTRO = 0.02244258
eigenvalues EBANDS = -4915.85613123
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.99330304 eV
energy without entropy = 10828.97086046 energy(sigma->0) = 10828.98582218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4662389E-02 (-0.2195989E-02)
number of electron 638.0000051 magnetization -0.0948666
augmentation part -1.7747018 magnetization -0.0340680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.45854416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.92209117
PAW double counting = 82648.26621519 -71492.31570363
entropy T*S EENTRO = 0.02244189
eigenvalues EBANDS = -4915.85148303
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.98864065 eV
energy without entropy = 10828.96619876 energy(sigma->0) = 10828.98116002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4570786E-02 (-0.2112560E-02)
number of electron 638.0000051 magnetization -0.0948645
augmentation part -1.7785946 magnetization -0.0340722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.53969572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.96060116
PAW double counting = 82650.20697232 -71494.22287393
entropy T*S EENTRO = 0.02244122
eigenvalues EBANDS = -4915.84699839
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.98406987 eV
energy without entropy = 10828.96162864 energy(sigma->0) = 10828.97658946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4479987E-02 (-0.2033318E-02)
number of electron 638.0000051 magnetization -0.0948624
augmentation part -1.7824031 magnetization -0.0340755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.61907548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.99830914
PAW double counting = 82652.06028887 -71496.04332796
entropy T*S EENTRO = 0.02244057
eigenvalues EBANDS = -4915.84266846
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.97958988 eV
energy without entropy = 10828.95714931 energy(sigma->0) = 10828.97210969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4390213E-02 (-0.1957755E-02)
number of electron 638.0000051 magnetization -0.0948604
augmentation part -1.7861277 magnetization -0.0340769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.69670315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.03522386
PAW double counting = 82653.83142238 -71497.78231224
entropy T*S EENTRO = 0.02243994
eigenvalues EBANDS = -4915.83849429
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.97519967 eV
energy without entropy = 10828.95275973 energy(sigma->0) = 10828.96771969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
CMBJ = 1.3546
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4300860E-02 (-0.1885312E-02)
number of electron 638.0000051 magnetization -0.0948585
augmentation part -1.7897687 magnetization -0.0340759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.77257587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.07134710
PAW double counting = 82655.52533733 -71499.44478504
entropy T*S EENTRO = 0.02243932
eigenvalues EBANDS = -4915.83448720
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.97089881 eV
energy without entropy = 10828.94845948 energy(sigma->0) = 10828.96341903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4211232E-02 (-0.1815916E-02)
number of electron 638.0000051 magnetization -0.0948566
augmentation part -1.7933258 magnetization -0.0340732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.84669063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.10667974
PAW double counting = 82657.14606106 -71501.03477302
entropy T*S EENTRO = 0.02243873
eigenvalues EBANDS = -4915.83065144
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.96668757 eV
energy without entropy = 10828.94424885 energy(sigma->0) = 10828.95920800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4121764E-02 (-0.1749925E-02)
number of electron 638.0000051 magnetization -0.0948548
augmentation part -1.7968012 magnetization -0.0340700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.91903396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.14121451
PAW double counting = 82658.69661554 -71502.55530319
entropy T*S EENTRO = 0.02243815
eigenvalues EBANDS = -4915.82698836
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.96256581 eV
energy without entropy = 10828.94012766 energy(sigma->0) = 10828.95508643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4033253E-02 (-0.1687122E-02)
number of electron 638.0000051 magnetization -0.0948531
augmentation part -1.8001974 magnetization -0.0340666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11749.98966863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.17497617
PAW double counting = 82660.18072188 -71504.01008063
entropy T*S EENTRO = 0.02243758
eigenvalues EBANDS = -4915.82347691
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.95853256 eV
energy without entropy = 10828.93609497 energy(sigma->0) = 10828.95105336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3946336E-02 (-0.1627461E-02)
number of electron 638.0000051 magnetization -0.0948514
augmentation part -1.8035171 magnetization -0.0340627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.05865109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.20798800
PAW double counting = 82661.60198364 -71505.40268932
entropy T*S EENTRO = 0.02243704
eigenvalues EBANDS = -4915.82010513
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.95458622 eV
energy without entropy = 10828.93214919 energy(sigma->0) = 10828.94710721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3861630E-02 (-0.1570832E-02)
number of electron 638.0000051 magnetization -0.0948497
augmentation part -1.8067637 magnetization -0.0340583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.12604801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.24027715
PAW double counting = 82662.96378586 -71506.73649110
entropy T*S EENTRO = 0.02243650
eigenvalues EBANDS = -4915.81685888
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.95072459 eV
energy without entropy = 10828.92828809 energy(sigma->0) = 10828.94324576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3779439E-02 (-0.1516962E-02)
number of electron 638.0000051 magnetization -0.0948481
augmentation part -1.8099405 magnetization -0.0340541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.19193545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.27187606
PAW double counting = 82664.26969639 -71508.01502567
entropy T*S EENTRO = 0.02243599
eigenvalues EBANDS = -4915.81372522
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.94694515 eV
energy without entropy = 10828.92450916 energy(sigma->0) = 10828.93946649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3699999E-02 (-0.1465476E-02)
number of electron 638.0000051 magnetization -0.0948466
augmentation part -1.8130494 magnetization -0.0340487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.25638833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.30281638
PAW double counting = 82665.52284549 -71509.24139614
entropy T*S EENTRO = 0.02243549
eigenvalues EBANDS = -4915.81069077
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.94324515 eV
energy without entropy = 10828.92080967 energy(sigma->0) = 10828.93576666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3622979E-02 (-0.1416342E-02)
number of electron 638.0000051 magnetization -0.0948451
augmentation part -1.8160936 magnetization -0.0340417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.31944858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.33311439
PAW double counting = 82666.72577228 -71510.41812477
entropy T*S EENTRO = 0.02243500
eigenvalues EBANDS = -4915.80774918
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.93962217 eV
energy without entropy = 10828.91718718 energy(sigma->0) = 10828.93214384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3548444E-02 (-0.1369176E-02)
number of electron 638.0000051 magnetization -0.0948436
augmentation part -1.8190741 magnetization -0.0340341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.38119190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.36280170
PAW double counting = 82667.88132534 -71511.54803364
entropy T*S EENTRO = 0.02243452
eigenvalues EBANDS = -4915.80488530
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.93607373 eV
energy without entropy = 10828.91363921 energy(sigma->0) = 10828.92859556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3475999E-02 (-0.1323903E-02)
number of electron 638.0000051 magnetization -0.0948422
augmentation part -1.8219921 magnetization -0.0340263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.44163805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.39188526
PAW double counting = 82668.99110751 -71512.63271659
entropy T*S EENTRO = 0.02243406
eigenvalues EBANDS = -4915.80209746
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.93259773 eV
energy without entropy = 10828.91016367 energy(sigma->0) = 10828.92511971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3405295E-02 (-0.1280395E-02)
number of electron 638.0000051 magnetization -0.0948408
augmentation part -1.8248480 magnetization -0.0340188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.50080849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.42037305
PAW double counting = 82670.05722072 -71513.67426289
entropy T*S EENTRO = 0.02243360
eigenvalues EBANDS = -4915.79938655
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.92919244 eV
energy without entropy = 10828.90675883 energy(sigma->0) = 10828.92171457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3336224E-02 (-0.1238772E-02)
number of electron 638.0000051 magnetization -0.0948395
augmentation part -1.8276444 magnetization -0.0340117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.55870803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.44826705
PAW double counting = 82671.08173800 -71514.67473767
entropy T*S EENTRO = 0.02243316
eigenvalues EBANDS = -4915.79675928
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.92585621 eV
energy without entropy = 10828.90342305 energy(sigma->0) = 10828.91837849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3268672E-02 (-0.1198888E-02)
number of electron 638.0000051 magnetization -0.0948382
augmentation part -1.8303834 magnetization -0.0340043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.61538555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.47559059
PAW double counting = 82672.06773820 -71515.63719718
entropy T*S EENTRO = 0.02243274
eigenvalues EBANDS = -4915.79421422
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.92258754 eV
energy without entropy = 10828.90015481 energy(sigma->0) = 10828.91510996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3202657E-02 (-0.1160523E-02)
number of electron 638.0000051 magnetization -0.0948369
augmentation part -1.8330669 magnetization -0.0339968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.67087972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.50236383
PAW double counting = 82673.01816838 -71516.56456819
entropy T*S EENTRO = 0.02243232
eigenvalues EBANDS = -4915.79175469
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.91938488 eV
energy without entropy = 10828.89695257 energy(sigma->0) = 10828.91190744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3137841E-02 (-0.1123640E-02)
number of electron 638.0000051 magnetization -0.0948357
augmentation part -1.8356971 magnetization -0.0339888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.72522315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.52860501
PAW double counting = 82673.93563012 -71517.45943471
entropy T*S EENTRO = 0.02243191
eigenvalues EBANDS = -4915.78938508
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.91624704 eV
energy without entropy = 10828.89381513 energy(sigma->0) = 10828.90876974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3074119E-02 (-0.1087942E-02)
number of electron 638.0000051 magnetization -0.0948345
augmentation part -1.8382749 magnetization -0.0339814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.77845561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.55433497
PAW double counting = 82674.82259505 -71518.32425023
entropy T*S EENTRO = 0.02243151
eigenvalues EBANDS = -4915.78710571
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.91317292 eV
energy without entropy = 10828.89074141 energy(sigma->0) = 10828.90569575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3011089E-02 (-0.1053442E-02)
number of electron 638.0000051 magnetization -0.0948334
augmentation part -1.8408018 magnetization -0.0339745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.83059115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.57956170
PAW double counting = 82675.68058823 -71519.16053274
entropy T*S EENTRO = 0.02243113
eigenvalues EBANDS = -4915.78491827
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.91016184 eV
energy without entropy = 10828.88773071 energy(sigma->0) = 10828.90268479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2948829E-02 (-0.1020175E-02)
number of electron 638.0000051 magnetization -0.0948323
augmentation part -1.8432798 magnetization -0.0339678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.88166713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.60430137
PAW double counting = 82676.51137073 -71519.97003054
entropy T*S EENTRO = 0.02243075
eigenvalues EBANDS = -4915.78281509
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.90721301 eV
energy without entropy = 10828.88478226 energy(sigma->0) = 10828.89973609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2887747E-02 (-0.9881383E-03)
number of electron 638.0000051 magnetization -0.0948312
augmentation part -1.8457102 magnetization -0.0339609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.93172730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.62857147
PAW double counting = 82677.31649246 -71520.75427954
entropy T*S EENTRO = 0.02243038
eigenvalues EBANDS = -4915.78078512
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.90432526 eV
energy without entropy = 10828.88189488 energy(sigma->0) = 10828.89684847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2828146E-02 (-0.9573012E-03)
number of electron 638.0000051 magnetization -0.0948302
augmentation part -1.8480946 magnetization -0.0339536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11750.98080762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.65238542
PAW double counting = 82678.09681269 -71521.51412756
entropy T*S EENTRO = 0.02243002
eigenvalues EBANDS = -4915.77881873
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.90149711 eV
energy without entropy = 10828.87906710 energy(sigma->0) = 10828.89402044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2770130E-02 (-0.9276840E-03)
number of electron 638.0000051 magnetization -0.0948291
augmentation part -1.8504344 magnetization -0.0339463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.02894833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.67575883
PAW double counting = 82678.85333859 -71522.25056846
entropy T*S EENTRO = 0.02242967
eigenvalues EBANDS = -4915.77690620
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.89872698 eV
energy without entropy = 10828.87629732 energy(sigma->0) = 10828.89125043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2713873E-02 (-0.8993260E-03)
number of electron 638.0000051 magnetization -0.0948282
augmentation part -1.8527315 magnetization -0.0339394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.07618383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.69870496
PAW double counting = 82679.58711713 -71522.96463630
entropy T*S EENTRO = 0.02242932
eigenvalues EBANDS = -4915.77504105
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.89601311 eV
energy without entropy = 10828.87358379 energy(sigma->0) = 10828.88853667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2659509E-02 (-0.8721702E-03)
number of electron 638.0000051 magnetization -0.0948272
augmentation part -1.8549875 magnetization -0.0339330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.12255544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.72124109
PAW double counting = 82680.29944586 -71523.65761276
entropy T*S EENTRO = 0.02242899
eigenvalues EBANDS = -4915.77321702
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.89335360 eV
energy without entropy = 10828.87092461 energy(sigma->0) = 10828.88587727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2607053E-02 (-0.8461660E-03)
number of electron 638.0000051 magnetization -0.0948263
augmentation part -1.8572041 magnetization -0.0339271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.16810030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.74338293
PAW double counting = 82680.99149430 -71524.33065289
entropy T*S EENTRO = 0.02242866
eigenvalues EBANDS = -4915.77142902
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.89074655 eV
energy without entropy = 10828.86831789 energy(sigma->0) = 10828.88327033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2556413E-02 (-0.8211563E-03)
number of electron 638.0000051 magnetization -0.0948255
augmentation part -1.8593827 magnetization -0.0339213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.21285303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.76514603
PAW double counting = 82681.66463421 -71524.98511329
entropy T*S EENTRO = 0.02242834
eigenvalues EBANDS = -4915.76967499
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.88819014 eV
energy without entropy = 10828.86576179 energy(sigma->0) = 10828.88071402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2507398E-02 (-0.7969715E-03)
number of electron 638.0000051 magnetization -0.0948246
augmentation part -1.8615242 magnetization -0.0339157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.25684013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.78654283
PAW double counting = 82682.31987986 -71525.62199673
entropy T*S EENTRO = 0.02242803
eigenvalues EBANDS = -4915.76795397
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.88568274 eV
energy without entropy = 10828.86325471 energy(sigma->0) = 10828.87820673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2459501E-02 (-0.7734908E-03)
number of electron 638.0000051 magnetization -0.0948238
augmentation part -1.8636292 magnetization -0.0339101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.30007816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.80758218
PAW double counting = 82682.95814881 -71526.24221194
entropy T*S EENTRO = 0.02242773
eigenvalues EBANDS = -4915.76626822
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.88322324 eV
energy without entropy = 10828.86079551 energy(sigma->0) = 10828.87574733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2412459E-02 (-0.7506486E-03)
number of electron 638.0000051 magnetization -0.0948230
augmentation part -1.8656981 magnetization -0.0339041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.34257505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.82826868
PAW double counting = 82683.58016271 -71526.84647533
entropy T*S EENTRO = 0.02242743
eigenvalues EBANDS = -4915.76462050
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.88081078 eV
energy without entropy = 10828.85838335 energy(sigma->0) = 10828.87333497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2366102E-02 (-0.7284171E-03)
number of electron 638.0000051 magnetization -0.0948222
augmentation part -1.8677315 magnetization -0.0338978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.38433627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.84860495
PAW double counting = 82684.18649897 -71527.43536126
entropy T*S EENTRO = 0.02242714
eigenvalues EBANDS = -4915.76301168
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.87844468 eV
energy without entropy = 10828.85601754 energy(sigma->0) = 10828.87096896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2320300E-02 (-0.7067449E-03)
number of electron 638.0000051 magnetization -0.0948215
augmentation part -1.8697300 magnetization -0.0338917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.42537498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.86859686
PAW double counting = 82684.77785497 -71528.00956217
entropy T*S EENTRO = 0.02242685
eigenvalues EBANDS = -4915.76143999
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.87612438 eV
energy without entropy = 10828.85369752 energy(sigma->0) = 10828.86864876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2274977E-02 (-0.6856049E-03)
number of electron 638.0000051 magnetization -0.0948207
augmentation part -1.8716941 magnetization -0.0338857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.46570322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.88825008
PAW double counting = 82685.35485549 -71528.56969832
entropy T*S EENTRO = 0.02242657
eigenvalues EBANDS = -4915.75990402
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.87384940 eV
energy without entropy = 10828.85142282 energy(sigma->0) = 10828.86637387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2230145E-02 (-0.6650161E-03)
number of electron 638.0000051 magnetization -0.0948200
augmentation part -1.8736247 magnetization -0.0338800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.50533369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.90757069
PAW double counting = 82685.91798887 -71529.11625360
entropy T*S EENTRO = 0.02242630
eigenvalues EBANDS = -4915.75840213
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.87161925 eV
energy without entropy = 10828.84919295 energy(sigma->0) = 10828.86414382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2185944E-02 (-0.6449775E-03)
number of electron 638.0000051 magnetization -0.0948193
augmentation part -1.8755224 magnetization -0.0338744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.54428305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.92656633
PAW double counting = 82686.46782507 -71529.64979224
entropy T*S EENTRO = 0.02242603
eigenvalues EBANDS = -4915.75693164
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.86943331 eV
energy without entropy = 10828.84700728 energy(sigma->0) = 10828.86195797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2142356E-02 (-0.6255796E-03)
number of electron 638.0000051 magnetization -0.0948186
augmentation part -1.8773881 magnetization -0.0338690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.58256258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.94524271
PAW double counting = 82687.00499117 -71530.17093558
entropy T*S EENTRO = 0.02242577
eigenvalues EBANDS = -4915.75549335
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.86729095 eV
energy without entropy = 10828.84486518 energy(sigma->0) = 10828.85981570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2099664E-02 (-0.6067888E-03)
number of electron 638.0000051 magnetization -0.0948180
augmentation part -1.8792226 magnetization -0.0338637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.62019152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.96360848
PAW double counting = 82687.53005904 -71530.68024803
entropy T*S EENTRO = 0.02242551
eigenvalues EBANDS = -4915.75408499
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.86519129 eV
energy without entropy = 10828.84276578 energy(sigma->0) = 10828.85771612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2057944E-02 (-0.5886418E-03)
number of electron 638.0000051 magnetization -0.0948173
augmentation part -1.8810266 magnetization -0.0338585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.65718818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.98167128
PAW double counting = 82688.04326596 -71531.17796143
entropy T*S EENTRO = 0.02242526
eigenvalues EBANDS = -4915.75270234
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.86313335 eV
energy without entropy = 10828.84070808 energy(sigma->0) = 10828.85565826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2017384E-02 (-0.5711419E-03)
number of electron 638.0000051 magnetization -0.0948167
augmentation part -1.8828011 magnetization -0.0338536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.69357315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1386.99943937
PAW double counting = 82688.54490758 -71531.66436487
entropy T*S EENTRO = 0.02242502
eigenvalues EBANDS = -4915.75134076
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.86111596 eV
energy without entropy = 10828.83869095 energy(sigma->0) = 10828.85364096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1977998E-02 (-0.5542505E-03)
number of electron 638.0000051 magnetization -0.0948161
augmentation part -1.8845468 magnetization -0.0338488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.72936625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.01692075
PAW double counting = 82689.03534848 -71532.13981571
entropy T*S EENTRO = 0.02242478
eigenvalues EBANDS = -4915.74999687
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.85913797 eV
energy without entropy = 10828.83671319 energy(sigma->0) = 10828.85166304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1939702E-02 (-0.5379062E-03)
number of electron 638.0000051 magnetization -0.0948155
augmentation part -1.8862643 magnetization -0.0338444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.76458365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.03412240
PAW double counting = 82689.51504486 -71532.60476332
entropy T*S EENTRO = 0.02242454
eigenvalues EBANDS = -4915.74866935
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.85719826 eV
energy without entropy = 10828.83477372 energy(sigma->0) = 10828.84972342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1902393E-02 (-0.5220908E-03)
number of electron 638.0000051 magnetization -0.0948149
augmentation part -1.8879543 magnetization -0.0338402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.79923979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.05105056
PAW double counting = 82689.98421680 -71533.05942269
entropy T*S EENTRO = 0.02242431
eigenvalues EBANDS = -4915.74735609
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.85529587 eV
energy without entropy = 10828.83287156 energy(sigma->0) = 10828.84782110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1866011E-02 (-0.5067520E-03)
number of electron 638.0000051 magnetization -0.0948143
augmentation part -1.8896173 magnetization -0.0338362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.83334813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.06771107
PAW double counting = 82690.44323592 -71533.50415999
entropy T*S EENTRO = 0.02242409
eigenvalues EBANDS = -4915.74605586
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.85342986 eV
energy without entropy = 10828.83100577 energy(sigma->0) = 10828.84595516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1830411E-02 (-0.4918736E-03)
number of electron 638.0000051 magnetization -0.0948138
augmentation part -1.8912539 magnetization -0.0338324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.86691908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.08410888
PAW double counting = 82690.89247055 -71533.93933877
entropy T*S EENTRO = 0.02242386
eigenvalues EBANDS = -4915.74476875
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.85159945 eV
energy without entropy = 10828.82917558 energy(sigma->0) = 10828.84412483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1795566E-02 (-0.4774341E-03)
number of electron 638.0000051 magnetization -0.0948132
augmentation part -1.8928646 magnetization -0.0338289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.89996171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.10024871
PAW double counting = 82691.33241663 -71534.36545003
entropy T*S EENTRO = 0.02242365
eigenvalues EBANDS = -4915.74349612
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.84980388 eV
energy without entropy = 10828.82738023 energy(sigma->0) = 10828.84232933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1761375E-02 (-0.4634147E-03)
number of electron 638.0000051 magnetization -0.0948127
augmentation part -1.8944497 magnetization -0.0338255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.93248374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.11613502
PAW double counting = 82691.76353997 -71534.78295501
entropy T*S EENTRO = 0.02242344
eigenvalues EBANDS = -4915.74223992
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.84804251 eV
energy without entropy = 10828.82561907 energy(sigma->0) = 10828.84056803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1727801E-02 (-0.4497934E-03)
number of electron 638.0000051 magnetization -0.0948122
augmentation part -1.8960099 magnetization -0.0338222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.96449359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.13177241
PAW double counting = 82692.18616272 -71535.19217201
entropy T*S EENTRO = 0.02242323
eigenvalues EBANDS = -4915.74100079
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.84631471 eV
energy without entropy = 10828.82389148 energy(sigma->0) = 10828.83884030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1694802E-02 (-0.4365510E-03)
number of electron 638.0000051 magnetization -0.0948116
augmentation part -1.8975453 magnetization -0.0338191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11751.99599892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.14716493
PAW double counting = 82692.60055124 -71535.59336413
entropy T*S EENTRO = 0.02242303
eigenvalues EBANDS = -4915.73977899
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.84461990 eV
energy without entropy = 10828.82219688 energy(sigma->0) = 10828.83714556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1662386E-02 (-0.4236844E-03)
number of electron 638.0000051 magnetization -0.0948111
augmentation part -1.8990565 magnetization -0.0338160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.02700821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.16231642
PAW double counting = 82693.00684643 -71535.98666969
entropy T*S EENTRO = 0.02242283
eigenvalues EBANDS = -4915.73857300
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.84295752 eV
energy without entropy = 10828.82053469 energy(sigma->0) = 10828.83548324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1630580E-02 (-0.4112195E-03)
number of electron 638.0000051 magnetization -0.0948106
augmentation part -1.9005438 magnetization -0.0338129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.05753038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.17723058
PAW double counting = 82693.40512717 -71536.37216505
entropy T*S EENTRO = 0.02242263
eigenvalues EBANDS = -4915.73738074
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.84132694 eV
energy without entropy = 10828.81890431 energy(sigma->0) = 10828.83385273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1599434E-02 (-0.3991499E-03)
number of electron 638.0000051 magnetization -0.0948102
augmentation part -1.9020077 magnetization -0.0338098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.08757473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.19191139
PAW double counting = 82693.79568364 -71536.75013639
entropy T*S EENTRO = 0.02242244
eigenvalues EBANDS = -4915.73620157
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.83972750 eV
energy without entropy = 10828.81730506 energy(sigma->0) = 10828.83225336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1569029E-02 (-0.3874667E-03)
number of electron 638.0000051 magnetization -0.0948097
augmentation part -1.9034487 magnetization -0.0338067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.11715157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.20636342
PAW double counting = 82694.17867309 -71537.12073714
entropy T*S EENTRO = 0.02242225
eigenvalues EBANDS = -4915.73503431
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.83815847 eV
energy without entropy = 10828.81573622 energy(sigma->0) = 10828.83068439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1539336E-02 (-0.3761911E-03)
number of electron 638.0000051 magnetization -0.0948092
augmentation part -1.9048673 magnetization -0.0338034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.14627087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.22059123
PAW double counting = 82694.55425008 -71537.48411792
entropy T*S EENTRO = 0.02242207
eigenvalues EBANDS = -4915.73387818
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.83661914 eV
energy without entropy = 10828.81419707 energy(sigma->0) = 10828.82914511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1510434E-02 (-0.3652925E-03)
number of electron 638.0000051 magnetization -0.0948088
augmentation part -1.9062641 magnetization -0.0338001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.17494431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.23460019
PAW double counting = 82694.92272202 -71537.84058096
entropy T*S EENTRO = 0.02242189
eigenvalues EBANDS = -4915.73273285
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.83510870 eV
energy without entropy = 10828.81268681 energy(sigma->0) = 10828.82763474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1482252E-02 (-0.3547377E-03)
number of electron 638.0000051 magnetization -0.0948083
augmentation part -1.9076395 magnetization -0.0337966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.20318172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.24839521
PAW double counting = 82695.28442611 -71538.19045882
entropy T*S EENTRO = 0.02242172
eigenvalues EBANDS = -4915.73159876
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.83362645 eV
energy without entropy = 10828.81120473 energy(sigma->0) = 10828.82615255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1454729E-02 (-0.3445080E-03)
number of electron 638.0000051 magnetization -0.0948079
augmentation part -1.9089940 magnetization -0.0337931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.23099126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.26198064
PAW double counting = 82695.63960305 -71538.53398849
entropy T*S EENTRO = 0.02242155
eigenvalues EBANDS = -4915.73047648
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.83217172 eV
energy without entropy = 10828.80975018 energy(sigma->0) = 10828.82469787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1427793E-02 (-0.3345871E-03)
number of electron 638.0000051 magnetization -0.0948075
augmentation part -1.9103279 magnetization -0.0337895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.25838107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.27536069
PAW double counting = 82695.98845696 -71538.87137061
entropy T*S EENTRO = 0.02242138
eigenvalues EBANDS = -4915.72936613
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.83074393 eV
energy without entropy = 10828.80832255 energy(sigma->0) = 10828.82327014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1401463E-02 (-0.3249854E-03)
number of electron 638.0000051 magnetization -0.0948071
augmentation part -1.9116418 magnetization -0.0337857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.28536026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.28853954
PAW double counting = 82696.33111230 -71539.20272662
entropy T*S EENTRO = 0.02242122
eigenvalues EBANDS = -4915.72826641
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.82934247 eV
energy without entropy = 10828.80692125 energy(sigma->0) = 10828.82186873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1375815E-02 (-0.3156958E-03)
number of electron 638.0000051 magnetization -0.0948067
augmentation part -1.9129361 magnetization -0.0337820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.31193955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.30152188
PAW double counting = 82696.66769678 -71539.52818055
entropy T*S EENTRO = 0.02242106
eigenvalues EBANDS = -4915.72717566
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.82796665 eV
energy without entropy = 10828.80554560 energy(sigma->0) = 10828.82049297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1350845E-02 (-0.3066959E-03)
number of electron 638.0000051 magnetization -0.0948063
augmentation part -1.9142112 magnetization -0.0337782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.33812913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.31431234
PAW double counting = 82696.99833779 -71539.84785584
entropy T*S EENTRO = 0.02242090
eigenvalues EBANDS = -4915.72609295
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.82661581 eV
energy without entropy = 10828.80419491 energy(sigma->0) = 10828.81914217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1326486E-02 (-0.2979719E-03)
number of electron 638.0000051 magnetization -0.0948059
augmentation part -1.9154675 magnetization -0.0337744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.36393696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.32691484
PAW double counting = 82697.32324859 -71540.16196201
entropy T*S EENTRO = 0.02242074
eigenvalues EBANDS = -4915.72501858
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.82528932 eV
energy without entropy = 10828.80286858 energy(sigma->0) = 10828.81781574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1302691E-02 (-0.2895018E-03)
number of electron 638.0000051 magnetization -0.0948055
augmentation part -1.9167054 magnetization -0.0337707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.38936963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.33933294
PAW double counting = 82697.64267311 -71540.47073955
entropy T*S EENTRO = 0.02242059
eigenvalues EBANDS = -4915.72395351
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.82398663 eV
energy without entropy = 10828.80156604 energy(sigma->0) = 10828.81651310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1279367E-02 (-0.2812684E-03)
number of electron 638.0000051 magnetization -0.0948051
augmentation part -1.9179251 magnetization -0.0337670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.41443259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.35156964
PAW double counting = 82697.95675464 -71540.77432901
entropy T*S EENTRO = 0.02242045
eigenvalues EBANDS = -4915.72289855
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.82270726 eV
energy without entropy = 10828.80028682 energy(sigma->0) = 10828.81523378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1256501E-02 (-0.2732688E-03)
number of electron 638.0000051 magnetization -0.0948048
augmentation part -1.9191268 magnetization -0.0337634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.43913212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.36362781
PAW double counting = 82698.26544645 -71541.07268166
entropy T*S EENTRO = 0.02242030
eigenvalues EBANDS = -4915.72185271
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.82145076 eV
energy without entropy = 10828.79903046 energy(sigma->0) = 10828.81397733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1234115E-02 (-0.2654820E-03)
number of electron 638.0000051 magnetization -0.0948044
augmentation part -1.9203108 magnetization -0.0337598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.46347458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.37551017
PAW double counting = 82698.56874509 -71541.36579202
entropy T*S EENTRO = 0.02242016
eigenvalues EBANDS = -4915.72081486
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.82021665 eV
energy without entropy = 10828.79779649 energy(sigma->0) = 10828.81274326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1212122E-02 (-0.2578959E-03)
number of electron 638.0000051 magnetization -0.0948040
augmentation part -1.9214773 magnetization -0.0337563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.48746324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.38721844
PAW double counting = 82698.86677024 -71541.65377792
entropy T*S EENTRO = 0.02242002
eigenvalues EBANDS = -4915.71978569
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.81900452 eV
energy without entropy = 10828.79658450 energy(sigma->0) = 10828.81153118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1190492E-02 (-0.2505107E-03)
number of electron 638.0000051 magnetization -0.0948037
augmentation part -1.9226264 magnetization -0.0337528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.51110044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.39875403
PAW double counting = 82699.15968564 -71541.93680161
entropy T*S EENTRO = 0.02241989
eigenvalues EBANDS = -4915.71876615
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.81781403 eV
energy without entropy = 10828.79539415 energy(sigma->0) = 10828.81034074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1169180E-02 (-0.2433282E-03)
number of electron 638.0000051 magnetization -0.0948034
augmentation part -1.9237584 magnetization -0.0337493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.53438867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.41011848
PAW double counting = 82699.44772317 -71542.21509313
entropy T*S EENTRO = 0.02241975
eigenvalues EBANDS = -4915.71775743
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.81664485 eV
energy without entropy = 10828.79422510 energy(sigma->0) = 10828.80917160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1148214E-02 (-0.2363478E-03)
number of electron 638.0000051 magnetization -0.0948030
augmentation part -1.9248734 magnetization -0.0337460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.55733187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.42131392
PAW double counting = 82699.73103349 -71542.48880142
entropy T*S EENTRO = 0.02241962
eigenvalues EBANDS = -4915.71675978
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.81549664 eV
energy without entropy = 10828.79307702 energy(sigma->0) = 10828.80802343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1127574E-02 (-0.2295694E-03)
number of electron 638.0000051 magnetization -0.0948027
augmentation part -1.9259718 magnetization -0.0337427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.57993459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.43234268
PAW double counting = 82700.00974143 -71542.75804943
entropy T*S EENTRO = 0.02241950
eigenvalues EBANDS = -4915.71577319
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.81436906 eV
energy without entropy = 10828.79194957 energy(sigma->0) = 10828.80689590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1107270E-02 (-0.2229932E-03)
number of electron 638.0000051 magnetization -0.0948024
augmentation part -1.9270538 magnetization -0.0337395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.60220166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.44320725
PAW double counting = 82700.28394562 -71543.02293364
entropy T*S EENTRO = 0.02241937
eigenvalues EBANDS = -4915.71479781
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.81326179 eV
energy without entropy = 10828.79084242 energy(sigma->0) = 10828.80578867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1087378E-02 (-0.2166168E-03)
number of electron 638.0000051 magnetization -0.0948021
augmentation part -1.9281198 magnetization -0.0337363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.62413984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.45391059
PAW double counting = 82700.55364265 -71543.28344848
entropy T*S EENTRO = 0.02241925
eigenvalues EBANDS = -4915.71383241
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.81217442 eV
energy without entropy = 10828.78975517 energy(sigma->0) = 10828.80470133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1067928E-02 (-0.2104409E-03)
number of electron 638.0000051 magnetization -0.0948018
augmentation part -1.9291699 magnetization -0.0337332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.64575564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.46445559
PAW double counting = 82700.81892038 -71543.53967943
entropy T*S EENTRO = 0.02241913
eigenvalues EBANDS = -4915.71287621
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.81110649 eV
energy without entropy = 10828.78868736 energy(sigma->0) = 10828.80363345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1048970E-02 (-0.2044613E-03)
number of electron 638.0000051 magnetization -0.0948015
augmentation part -1.9302046 magnetization -0.0337302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.66705658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.47484556
PAW double counting = 82701.07979641 -71543.79164148
entropy T*S EENTRO = 0.02241901
eigenvalues EBANDS = -4915.71192806
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.81005752 eV
energy without entropy = 10828.78763851 energy(sigma->0) = 10828.80258451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1030499E-02 (-0.1986714E-03)
number of electron 638.0000051 magnetization -0.0948012
augmentation part -1.9312243 magnetization -0.0337272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.68805019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.48508382
PAW double counting = 82701.33631676 -71544.03937795
entropy T*S EENTRO = 0.02241890
eigenvalues EBANDS = -4915.71098697
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.80902702 eV
energy without entropy = 10828.78660812 energy(sigma->0) = 10828.80155405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1012498E-02 (-0.1930506E-03)
number of electron 638.0000051 magnetization -0.0948009
augmentation part -1.9322290 magnetization -0.0337243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.70874262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.49517336
PAW double counting = 82701.58864804 -71544.28305256
entropy T*S EENTRO = 0.02241878
eigenvalues EBANDS = -4915.71005314
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.80801452 eV
energy without entropy = 10828.78559574 energy(sigma->0) = 10828.80054159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9948744E-03 (-0.1875920E-03)
number of electron 638.0000051 magnetization -0.0948006
augmentation part -1.9332192 magnetization -0.0337214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.72913787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.50511645
PAW double counting = 82701.83694512 -71544.52281787
entropy T*S EENTRO = 0.02241867
eigenvalues EBANDS = -4915.70912751
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.80701965 eV
energy without entropy = 10828.78460097 energy(sigma->0) = 10828.79954675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9775888E-03 (-0.1822888E-03)
number of electron 638.0000051 magnetization -0.0948004
augmentation part -1.9341949 magnetization -0.0337185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.74923975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.51491530
PAW double counting = 82702.08133027 -71544.75879406
entropy T*S EENTRO = 0.02241857
eigenvalues EBANDS = -4915.70821092
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.80604206 eV
energy without entropy = 10828.78362349 energy(sigma->0) = 10828.79856920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9606464E-03 (-0.1771353E-03)
number of electron 638.0000051 magnetization -0.0948001
augmentation part -1.9351565 magnetization -0.0337157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.76905310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.52457228
PAW double counting = 82702.32184796 -71544.99102385
entropy T*S EENTRO = 0.02241846
eigenvalues EBANDS = -4915.70730298
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.80508141 eV
energy without entropy = 10828.78266295 energy(sigma->0) = 10828.79760859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9440364E-03 (-0.1721282E-03)
number of electron 638.0000051 magnetization -0.0947998
augmentation part -1.9361042 magnetization -0.0337130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.78858292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.53408963
PAW double counting = 82702.55851761 -71545.21952502
entropy T*S EENTRO = 0.02241836
eigenvalues EBANDS = -4915.70640292
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.80413737 eV
energy without entropy = 10828.78171902 energy(sigma->0) = 10828.79666459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9277617E-03 (-0.1672598E-03)
number of electron 638.0000051 magnetization -0.0947996
augmentation part -1.9370380 magnetization -0.0337103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.80783333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.54346935
PAW double counting = 82702.79145054 -71545.44440702
entropy T*S EENTRO = 0.02241826
eigenvalues EBANDS = -4915.70551082
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.80320961 eV
energy without entropy = 10828.78079136 energy(sigma->0) = 10828.79573686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9117746E-03 (-0.1625215E-03)
number of electron 638.0000051 magnetization -0.0947993
augmentation part -1.9379583 magnetization -0.0337076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.82680777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.55271320
PAW double counting = 82703.02074396 -71545.66576530
entropy T*S EENTRO = 0.02241816
eigenvalues EBANDS = -4915.70462704
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.80229784 eV
energy without entropy = 10828.77987968 energy(sigma->0) = 10828.79482512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8960410E-03 (-0.1579110E-03)
number of electron 638.0000051 magnetization -0.0947991
augmentation part -1.9388652 magnetization -0.0337050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.84550868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.56182269
PAW double counting = 82703.24647607 -71545.88367657
entropy T*S EENTRO = 0.02241806
eigenvalues EBANDS = -4915.70375242
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.80140180 eV
energy without entropy = 10828.77898374 energy(sigma->0) = 10828.79392911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 141) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8805527E-03 (-0.1534235E-03)
number of electron 638.0000051 magnetization -0.0947988
augmentation part -1.9397587 magnetization -0.0337025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.86393869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.57079943
PAW double counting = 82703.46868055 -71546.09817310
entropy T*S EENTRO = 0.02241797
eigenvalues EBANDS = -4915.70288754
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.80052124 eV
energy without entropy = 10828.77810328 energy(sigma->0) = 10828.79304859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 142) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8652803E-03 (-0.1490622E-03)
number of electron 638.0000051 magnetization -0.0947986
augmentation part -1.9406392 magnetization -0.0337000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.88210030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.57964487
PAW double counting = 82703.68742477 -71546.30932090
entropy T*S EENTRO = 0.02241787
eigenvalues EBANDS = -4915.70203299
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.79965596 eV
energy without entropy = 10828.77723809 energy(sigma->0) = 10828.79218334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 143) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8502915E-03 (-0.1448281E-03)
number of electron 638.0000051 magnetization -0.0947984
augmentation part -1.9415068 magnetization -0.0336976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.89999792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.58836102
PAW double counting = 82703.90276275 -71546.51717253
entropy T*S EENTRO = 0.02241778
eigenvalues EBANDS = -4915.70118806
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.79880567 eV
energy without entropy = 10828.77638789 energy(sigma->0) = 10828.79133308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 144) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8356342E-03 (-0.1407180E-03)
number of electron 638.0000051 magnetization -0.0947981
augmentation part -1.9423617 magnetization -0.0336952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.91763693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.59695024
PAW double counting = 82704.11473222 -71546.72176418
entropy T*S EENTRO = 0.02241769
eigenvalues EBANDS = -4915.70035163
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.79797004 eV
energy without entropy = 10828.77555235 energy(sigma->0) = 10828.79049747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 145) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8212579E-03 (-0.1367283E-03)
number of electron 638.0000051 magnetization -0.0947979
augmentation part -1.9432043 magnetization -0.0336928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.93502136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.60541448
PAW double counting = 82704.32344336 -71546.92320412
entropy T*S EENTRO = 0.02241761
eigenvalues EBANDS = -4915.69952381
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.79714878 eV
energy without entropy = 10828.77473118 energy(sigma->0) = 10828.78967625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 146) ---------------------------------------
CMBJ = 1.3545
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8071673E-03 (-0.1328570E-03)
number of electron 638.0000051 magnetization -0.0947977
augmentation part -1.9440346 magnetization -0.0336905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1655.60560005
Ewald energy TEWEN = -32537.69303641
-Hartree energ DENC = -11752.95215549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.61375584
PAW double counting = 82704.52897301 -71547.12156741
entropy T*S EENTRO = 0.02241752
eigenvalues EBANDS = -4915.69870448
atomic energy EATOM = 45834.49105889
---------------------------------------------------
free energy TOTEN = 10828.79634161 eV
energy without entropy = 10828.77392409 energy(sigma->0) = 10828.78886911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 147) ---------------------------------------
CMBJ = 1.3545