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 2024.08.08 20:31:57
running 64 mpi-ranks, on 1 nodes
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NPAR = 10
LORBIT = 12
SYSTEM = * Cs16Na7Y4AgIn3BiCl48 (P1) ~ ConfSearched 1.0 Cs2InAgCl6_mp-1096926_primitive.cif_2x2x2_7 (VASP)
PREC = Accurate
ENCUT = 500.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 1000
METAGGA = MBJ
LASPH = .TRUE.
LMIXTAU = .TRUE.
ALGO = Damped
TIME = 0.4
ISPIN = 1
INIWAV = 1
ISTART = 0
NBANDS = 573
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
LELF = .TRUE.
ISMEAR = 0
SIGMA = 0.05
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 !!! |
| |
| The value NPAR = 10 specified in the INCAR file was overwritten, |
| because it was not compatible with the 64 processes available: |
| NPAR = 64 |
| was used instead, please check that this makes sense for your |
| machine. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Cs_sv 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE Bi_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Na_pv 19Sep2006
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Y_sv 25May2007
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 3 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 7
number of lm-projection operators is LMMAX = 25
POTCAR: PAW_PBE In_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Ag 02Apr2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0019 (will be added to EATOM!!)
PAW_PBE Bi_d 06Sep2000 :
energy of atom 2 EATOM=-1959.2045
kinetic energy error for atom= 0.0049 (will be added to EATOM!!)
PAW_PBE Na_pv 19Sep2006 :
energy of atom 3 EATOM= -766.0439
kinetic energy error for atom= 0.0021 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 4 EATOM= -409.7259
kinetic energy error for atom= 0.0030 (will be added to EATOM!!)
PAW_PBE Y_sv 25May2007 :
energy of atom 5 EATOM=-1046.9140
kinetic energy error for atom= 0.0010 (will be added to EATOM!!)
PAW_PBE In_d 06Sep2000 :
energy of atom 6 EATOM=-1576.8302
kinetic energy error for atom= 0.0036 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 7 EATOM=-1037.2675
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
POSCAR: * Cs16Na7Y4AgIn3BiCl48 (P1) ~ ConfSearc
positions in direct lattice
No initial velocities read in
METAGGA = MBJ LMAXTAU = 6 LMIXTAU = T CMBJ = 1.0000
CMBJA = -0.0120
CMBJB = 1.0230
CMBJE = 0.5000
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.375 0.375 0.376- 41 3.74 36 3.74 50 3.74 38 3.74 51 3.74 31 3.74 37 3.74 34 3.74
52 3.75 29 3.76 27 3.77 30 3.77 22 4.56 20 4.56 19 4.57 75 4.59
2 0.127 0.127 0.123- 28 3.72 25 3.72 33 3.73 35 3.73 32 3.74 26 3.75 42 3.75 54 3.75
40 3.77 49 3.77 39 3.78 53 3.78 18 4.53 19 4.58 73 4.62 20 4.63
3 0.375 0.373 0.875- 35 3.72 56 3.73 36 3.73 25 3.73 33 3.74 57 3.74 58 3.74 43 3.75
30 3.75 28 3.75 47 3.76 44 3.76 19 4.49 21 4.55 18 4.56 76 4.60
4 0.124 0.125 0.625- 26 3.74 27 3.74 60 3.75 59 3.75 32 3.75 34 3.75 29 3.75 45 3.75
46 3.75 55 3.76 48 3.76 31 3.76 73 4.57 74 4.58 75 4.60 18 4.62
5 0.376 0.874 0.373- 42 3.72 64 3.73 41 3.74 63 3.74 62 3.74 39 3.74 25 3.74 29 3.76
48 3.76 43 3.77 26 3.77 46 3.77 20 4.52 23 4.53 21 4.59 18 4.60
6 0.124 0.624 0.124- 28 3.72 44 3.72 61 3.73 27 3.75 30 3.75 66 3.75 45 3.75 65 3.75
47 3.76 38 3.78 40 3.78 37 3.78 18 4.57 74 4.61 21 4.61 76 4.61
7 0.376 0.876 0.876- 69 3.72 42 3.72 35 3.73 70 3.74 40 3.75 68 3.75 32 3.75 31 3.75
37 3.75 48 3.78 45 3.78 47 3.79 24 4.57 75 4.60 20 4.61 76 4.61
8 0.126 0.624 0.627- 44 3.72 33 3.72 36 3.74 34 3.74 71 3.74 43 3.74 46 3.74 41 3.76
67 3.76 38 3.76 72 3.76 39 3.77 21 4.52 19 4.53 20 4.59 24 4.60
9 0.874 0.376 0.374- 62 3.73 51 3.73 65 3.73 61 3.73 54 3.74 53 3.74 58 3.75 60 3.75
28 3.75 55 3.75 27 3.76 26 3.76 22 4.52 23 4.53 74 4.59 73 4.59
10 0.624 0.124 0.123- 25 3.71 56 3.71 64 3.72 59 3.74 30 3.74 57 3.74 66 3.75 29 3.75
63 3.76 49 3.78 52 3.78 50 3.79 78 4.54 18 4.58 76 4.58 75 4.61
11 0.876 0.376 0.875- 71 3.73 33 3.73 54 3.73 68 3.74 67 3.74 32 3.75 49 3.75 34 3.75
52 3.75 60 3.77 59 3.77 57 3.78 24 4.58 74 4.59 76 4.59 22 4.61
12 0.624 0.126 0.628- 56 3.70 35 3.72 58 3.72 55 3.72 36 3.73 69 3.73 31 3.75 51 3.75
72 3.76 53 3.77 70 3.77 50 3.78 19 4.53 78 4.55 73 4.59 22 4.59
13 0.875 0.875 0.375- 70 3.75 67 3.75 72 3.75 50 3.75 38 3.75 66 3.75 40 3.75 49 3.75
63 3.75 39 3.76 65 3.76 53 3.76 75 4.59 74 4.60 73 4.60 24 4.62
14 0.626 0.626 0.125- 61 3.72 64 3.73 71 3.74 62 3.74 69 3.74 42 3.74 54 3.75 41 3.76
68 3.76 37 3.76 51 3.77 52 3.77 23 4.49 20 4.54 22 4.55 24 4.55
15 0.873 0.874 0.876- 69 3.71 64 3.72 71 3.73 61 3.73 72 3.74 56 3.74 66 3.74 44 3.76
59 3.76 55 3.77 45 3.77 46 3.78 24 4.54 23 4.58 73 4.60 21 4.64
16 0.625 0.623 0.625- 58 3.72 62 3.72 60 3.73 43 3.73 57 3.73 65 3.74 47 3.74 48 3.75
63 3.75 67 3.76 68 3.76 70 3.78 21 4.56 23 4.58 74 4.58 76 4.58
17 0.999 0.001 0.999- 45 2.67 49 2.67 66 2.68 32 2.68 40 2.68 59 2.70
18 0.250 0.250 0.247- 30 2.70 26 2.70 29 2.72 27 2.72 28 2.75 25 2.75 2 4.53 3 4.56
6 4.57 10 4.58 5 4.60 9 4.60 4 4.62 1 4.64
19 0.253 0.253 0.749- 32 2.70 36 2.71 31 2.72 34 2.72 35 2.75 33 2.75 3 4.49 8 4.53
12 4.53 1 4.57 2 4.58 7 4.62 11 4.62 4 4.66
20 0.255 0.748 0.252- 37 2.71 39 2.71 40 2.72 41 2.73 38 2.74 42 2.77 5 4.52 14 4.54
1 4.56 8 4.59 7 4.61 2 4.63 13 4.65
21 0.252 0.745 0.748- 45 2.69 47 2.70 46 2.70 43 2.72 48 2.73 44 2.76 8 4.52 3 4.55
16 4.56 5 4.59 6 4.61 15 4.64 4 4.65
22 0.748 0.255 0.252- 49 2.70 53 2.70 52 2.70 51 2.72 50 2.73 54 2.76 9 4.52 14 4.55
1 4.56 12 4.59 11 4.61 2 4.64 13 4.65
23 0.747 0.747 0.251- 66 2.69 62 2.71 65 2.72 63 2.72 64 2.75 61 2.75 14 4.49 5 4.53
9 4.53 16 4.58 15 4.58 6 4.62 10 4.62 13 4.66
24 0.750 0.750 0.753- 72 2.70 68 2.70 70 2.72 67 2.72 71 2.75 69 2.75 15 4.54 14 4.55
7 4.57 11 4.58 8 4.60 12 4.60 13 4.62 16 4.64
25 0.381 0.119 0.119- 78 2.52 18 2.75 10 3.71 2 3.72 3 3.73 5 3.74
26 0.122 0.123 0.378- 73 2.60 18 2.70 4 3.74 2 3.75 9 3.76 5 3.77
27 0.122 0.377 0.377- 74 2.60 18 2.72 4 3.74 6 3.75 9 3.76 1 3.77
28 0.119 0.381 0.119- 77 2.52 18 2.75 6 3.72 2 3.72 9 3.75 3 3.75
29 0.377 0.123 0.377- 75 2.60 18 2.72 4 3.75 10 3.75 5 3.76 1 3.76
30 0.378 0.377 0.122- 76 2.60 18 2.70 10 3.74 6 3.75 3 3.75 1 3.77
31 0.378 0.123 0.623- 75 2.60 19 2.72 1 3.74 12 3.75 7 3.75 4 3.76
32 0.126 0.126 0.874- 17 2.68 19 2.70 2 3.74 11 3.75 7 3.75 4 3.75
33 0.119 0.381 0.881- 77 2.52 19 2.75 8 3.72 2 3.73 11 3.73 3 3.74
34 0.123 0.378 0.623- 74 2.60 19 2.72 8 3.74 1 3.74 11 3.75 4 3.75
35 0.381 0.119 0.881- 78 2.52 19 2.75 3 3.72 12 3.72 7 3.73 2 3.73
36 0.382 0.381 0.619- 79 2.52 19 2.71 12 3.73 3 3.73 1 3.74 8 3.74
37 0.379 0.622 0.122- 76 2.60 20 2.71 1 3.74 7 3.75 14 3.76 6 3.78
38 0.123 0.622 0.378- 74 2.60 20 2.74 1 3.74 13 3.75 8 3.76 6 3.78
39 0.122 0.878 0.378- 73 2.60 20 2.71 5 3.74 13 3.76 8 3.77 2 3.78
40 0.125 0.875 0.125- 17 2.68 20 2.72 7 3.75 13 3.75 2 3.77 6 3.78
41 0.382 0.618 0.382- 79 2.52 20 2.73 1 3.74 5 3.74 8 3.76 14 3.76
42 0.382 0.882 0.118- 78 2.52 20 2.77 5 3.72 7 3.72 14 3.74 2 3.75
43 0.382 0.618 0.619- 79 2.51 21 2.72 16 3.73 8 3.74 3 3.75 5 3.77
44 0.119 0.618 0.881- 77 2.51 21 2.76 8 3.72 6 3.72 15 3.76 3 3.76
45 0.126 0.874 0.874- 17 2.67 21 2.69 6 3.75 4 3.75 15 3.77 7 3.78
46 0.123 0.877 0.623- 73 2.60 21 2.70 8 3.74 4 3.75 5 3.77 15 3.78
47 0.378 0.622 0.877- 76 2.60 21 2.70 16 3.74 6 3.76 3 3.76 7 3.79
48 0.378 0.877 0.622- 75 2.60 21 2.73 16 3.75 4 3.76 5 3.76 7 3.78
49 0.874 0.126 0.126- 17 2.67 22 2.70 11 3.75 13 3.75 2 3.77 10 3.78
50 0.622 0.123 0.378- 75 2.60 22 2.73 1 3.74 13 3.75 12 3.78 10 3.79
51 0.619 0.381 0.382- 79 2.51 22 2.72 9 3.73 1 3.74 12 3.75 14 3.77
52 0.623 0.378 0.123- 76 2.60 22 2.70 1 3.75 11 3.75 14 3.77 10 3.78
53 0.877 0.123 0.378- 73 2.60 22 2.70 9 3.74 13 3.76 12 3.77 2 3.78
54 0.881 0.382 0.119- 77 2.51 22 2.76 11 3.73 9 3.74 14 3.75 2 3.75
55 0.875 0.125 0.624- 73 2.62 80 2.66 12 3.72 9 3.75 4 3.76 15 3.77
56 0.620 0.121 0.879- 78 2.53 80 2.71 12 3.70 10 3.71 3 3.73 15 3.74
57 0.623 0.376 0.875- 76 2.62 80 2.66 16 3.73 3 3.74 10 3.74 11 3.78
58 0.621 0.379 0.621- 79 2.54 80 2.67 12 3.72 16 3.72 3 3.74 9 3.75
59 0.871 0.128 0.872- 80 2.64 17 2.70 10 3.74 4 3.75 15 3.76 11 3.77
60 0.876 0.377 0.623- 74 2.61 80 2.71 16 3.73 9 3.75 4 3.75 11 3.77
61 0.881 0.619 0.119- 77 2.52 23 2.75 14 3.72 6 3.73 15 3.73 9 3.73
62 0.619 0.618 0.382- 79 2.52 23 2.71 16 3.72 9 3.73 5 3.74 14 3.74
63 0.622 0.877 0.377- 75 2.60 23 2.72 5 3.74 16 3.75 13 3.75 10 3.76
64 0.619 0.881 0.119- 78 2.52 23 2.75 15 3.72 10 3.72 14 3.73 5 3.73
65 0.877 0.622 0.378- 74 2.60 23 2.72 9 3.73 16 3.74 6 3.75 13 3.76
66 0.874 0.874 0.126- 17 2.68 23 2.69 15 3.74 10 3.75 6 3.75 13 3.75
67 0.877 0.622 0.623- 74 2.60 24 2.72 11 3.74 13 3.75 8 3.76 16 3.76
68 0.623 0.622 0.877- 76 2.60 24 2.70 11 3.74 7 3.75 14 3.76 16 3.76
69 0.619 0.881 0.881- 78 2.52 24 2.75 15 3.71 7 3.72 12 3.73 14 3.74
70 0.623 0.877 0.623- 75 2.60 24 2.72 7 3.74 13 3.75 12 3.77 16 3.78
71 0.881 0.619 0.881- 77 2.52 24 2.75 11 3.73 15 3.73 14 3.74 8 3.74
72 0.877 0.878 0.623- 73 2.60 24 2.70 15 3.74 13 3.75 12 3.76 8 3.76
73 0.999 0.001 0.501- 53 2.60 46 2.60 72 2.60 26 2.60 39 2.60 55 2.62 4 4.57 12 4.59
9 4.59 15 4.60 13 4.60 8 4.62 5 4.62 2 4.62
74 0.999 0.499 0.501- 67 2.60 27 2.60 65 2.60 34 2.60 38 2.60 60 2.61 4 4.58 16 4.58
11 4.59 9 4.59 13 4.60 1 4.60 6 4.61 8 4.61
75 0.500 1.000 0.500- 50 2.60 48 2.60 70 2.60 29 2.60 31 2.60 63 2.60 13 4.59 1 4.59
4 4.60 7 4.60 5 4.60 16 4.61 10 4.61 12 4.62
76 0.501 0.499 0.999- 47 2.60 52 2.60 30 2.60 68 2.60 37 2.60 57 2.62 16 4.58 10 4.58
11 4.59 3 4.60 1 4.61 6 4.61 7 4.61 14 4.62
77 0.000 0.500 0.000- 44 2.51 54 2.51 28 2.52 71 2.52 61 2.52 33 2.52
78 0.501 0.001 0.999- 25 2.52 69 2.52 35 2.52 64 2.52 42 2.52 56 2.53 10 4.54 12 4.55
79 0.501 0.499 0.501- 51 2.51 43 2.51 36 2.52 62 2.52 41 2.52 58 2.54
80 0.745 0.251 0.749- 59 2.64 57 2.66 55 2.66 58 2.67 60 2.71 56 2.71
LATTYP: Found a triclinic cell.
ALAT = 25.9634785069
B/A-ratio = 0.5773060077
C/A-ratio = 0.8159429151
COS(alpha) = 0.0000180692
COS(beta) = 0.4080484117
COS(gamma) = 0.8661499604
Lattice vectors:
A1 = ( 7.5030070500, 4.3301186700, -24.4756445000)
A2 = ( 7.4967236800, -4.3227311700, -12.2384401300)
A3 = ( -14.9786357100, 8.6505176900, -12.2311578500)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.022242925 -0.012848197 -0.009073458 0.333333333 0.000000000 -0.000000000
-0.000007660 0.025685722 -0.009077129 0.000000000 0.333333333 0.000000000
0.000010992 0.000003751 0.027241995 -0.000000000 0.000000000 0.333333333
Length of vectors
0.027242458 0.027242442 0.027241997
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
-0.000000 0.333333 -0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 -0.000000 2.000000
-0.000000 0.000000 0.333333 2.000000
0.333333 0.000000 0.333333 2.000000
-0.333333 -0.000000 0.333333 2.000000
-0.000000 0.333333 0.333333 2.000000
0.333333 0.333333 0.333333 2.000000
-0.333333 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.333333 -0.333333 0.333333 2.000000
-0.333333 -0.333333 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.022243 -0.012848 -0.009073 2.000000
-0.000008 0.025686 -0.009077 2.000000
0.022235 0.012838 -0.018151 2.000000
-0.022251 0.038534 -0.000004 2.000000
0.000011 0.000004 0.027242 2.000000
0.022254 -0.012844 0.018169 2.000000
-0.022232 0.012852 0.036315 2.000000
0.000003 0.025689 0.018165 2.000000
0.022246 0.012841 0.009091 2.000000
-0.022240 0.038538 0.027238 2.000000
0.000019 -0.025682 0.036319 2.000000
0.022262 -0.038530 0.027246 2.000000
-0.022224 -0.012834 0.045393 2.000000
-----------------------------------------------------------------------------
| |
| 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 = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 576
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 7 non local SUM 2l+1 LMDIM = 25
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 42762
dimension x,y,z NGX = 112 NGY = 112 NGZ = 112
dimension x,y,z NGXF= 224 NGYF= 224 NGZF= 224
support grid NGXF= 224 NGYF= 224 NGZF= 224
ions per type = 16 1 7 48 4 3 1
NGX,Y,Z is equivalent to a cutoff of 12.43, 12.42, 12.43 a.u.
NGXF,Y,Z is equivalent to a cutoff of 24.85, 24.85, 24.86 a.u.
SYSTEM = unknown system
POSCAR = * Cs16Na7Y4AgIn3BiCl48 (P1) ~ ConfSearc
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 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 = -.2E-01 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 = 2 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 = 0; SIGMA = 0.05 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 = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = T write electronic localiz. function (ELF)
LORBIT = 12 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
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: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.02224293 -0.01284820 -0.00907346 0.074
-0.00000766 0.02568572 -0.00907713 0.074
0.02223526 0.01283753 -0.01815059 0.074
-0.02225059 0.03853392 -0.00000367 0.074
0.00001099 0.00000375 0.02724199 0.074
0.02225392 -0.01284445 0.01816854 0.074
-0.02223193 0.01285195 0.03631545 0.074
0.00000333 0.02568947 0.01816487 0.074
0.02224626 0.01284128 0.00909141 0.074
-0.02223959 0.03853767 0.02723832 0.074
0.00001865 -0.02568197 0.03631912 0.074
0.02226158 -0.03853017 0.02724567 0.074
-0.02222427 -0.01283377 0.04539258 0.074
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
-0.00000000 0.33333333 -0.00000000 0.074
0.33333333 0.33333333 0.00000000 0.074
-0.33333333 0.33333333 -0.00000000 0.074
-0.00000000 0.00000000 0.33333333 0.074
0.33333333 0.00000000 0.33333333 0.074
-0.33333333 -0.00000000 0.33333333 0.074
-0.00000000 0.33333333 0.33333333 0.074
0.33333333 0.33333333 0.33333333 0.074
-0.33333333 0.33333333 0.33333333 0.074
0.00000000 -0.33333333 0.33333333 0.074
0.33333333 -0.33333333 0.33333333 0.074
-0.33333333 -0.33333333 0.33333333 0.074
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
maximum and minimum number of plane-waves per node : 60485 60335
maximum number of plane-waves: 60485
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 1802825. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 1264158. kBytes
fftplans : 12293. kBytes
grid : 122385. kBytes
one-center: 2400. kBytes
wavefun : 371589. 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:
charge density of overlapping atoms calculated
number of electron 638.0000000 magnetization
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