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 2023.12.08 16:33:23
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.015
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
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 S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
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 H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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
-----------------------------------------------------------------------------
| |
| ----> 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 Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 2 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
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 0.652 0.657 0.007- 17 2.77 10 2.77 3 2.77 7 2.77 2 2.77 11 2.77 5 2.77 19 2.77
18 2.77
2 0.402 0.907 0.007- 21 2.77 11 2.77 4 2.77 8 2.77 3 2.77 15 2.77 1 2.77 23 2.77
19 2.77
3 0.402 0.657 0.007- 19 2.77 12 2.77 1 2.77 7 2.77 2 2.77 14 2.77 4 2.77 26 2.77
25 2.77
4 0.152 0.907 0.007- 23 2.77 9 2.77 2 2.77 8 2.77 3 2.77 12 2.77 6 2.77 32 2.77
26 2.77
5 0.902 0.407 0.007- 20 2.77 16 2.77 7 2.77 8 2.77 10 2.77 6 2.77 1 2.77 18 2.77
24 2.77
6 0.902 0.157 0.007- 24 2.77 13 2.77 8 2.77 4 2.77 9 2.77 5 2.77 7 2.77 29 2.77
32 2.77
7 0.652 0.407 0.007- 18 2.77 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.77
29 2.77
8 0.152 0.157 0.007- 22 2.77 15 2.77 6 2.77 2 2.77 4 2.77 16 2.77 5 2.77 24 2.77
23 2.77
9 0.902 0.907 0.007- 32 2.77 11 2.77 4 2.77 6 2.77 12 2.77 13 2.77 10 2.77 30 2.77
28 2.77
10 0.902 0.657 0.007- 28 2.77 12 2.77 1 2.77 11 2.77 5 2.77 16 2.77 9 2.77 17 2.77
20 2.77
11 0.652 0.907 0.007- 30 2.77 9 2.77 2 2.77 10 2.77 13 2.77 15 2.77 1 2.77 21 2.77
17 2.77
12 0.152 0.657 0.007- 26 2.77 10 2.77 3 2.77 4 2.77 14 2.77 16 2.77 9 2.77 28 2.77
27 2.77
13 0.652 0.157 0.007- 29 2.77 15 2.77 6 2.77 11 2.77 14 2.77 7 2.77 9 2.77 31 2.77
30 2.77
14 0.402 0.407 0.007- 25 2.77 16 2.77 7 2.77 13 2.77 15 2.77 3 2.77 12 2.77 27 2.77
31 2.77
15 0.402 0.157 0.007- 31 2.77 13 2.77 8 2.77 2 2.77 14 2.77 16 2.77 11 2.77 22 2.77
21 2.77
16 0.152 0.407 0.007- 27 2.77 14 2.77 5 2.77 12 2.77 8 2.77 15 2.77 10 2.77 20 2.77
22 2.77
17 0.735 0.740 0.075- 38 2.76 36 2.77 1 2.77 19 2.77 28 2.77 18 2.77 30 2.77 20 2.77
21 2.77 10 2.77 11 2.77 40 2.79
18 0.735 0.490 0.075- 36 2.76 44 2.77 7 2.77 20 2.77 25 2.77 19 2.77 29 2.77 17 2.77
24 2.77 5 2.77 1 2.77 41 2.78
19 0.485 0.740 0.075- 38 2.76 3 2.77 26 2.77 17 2.77 23 2.77 25 2.77 18 2.77 21 2.77
1 2.77 2 2.77 45 2.77 41 2.78
20 0.985 0.490 0.075- 34 2.75 36 2.75 5 2.77 18 2.77 27 2.77 17 2.77 28 2.77 22 2.77
24 2.77 16 2.77 10 2.77 35 2.80
21 0.485 0.990 0.075- 37 2.76 38 2.77 2 2.77 23 2.77 30 2.77 19 2.77 31 2.77 22 2.77
17 2.77 11 2.77 15 2.77 39 2.79
22 0.235 0.240 0.075- 33 2.76 8 2.77 31 2.77 24 2.77 20 2.77 27 2.77 21 2.77 23 2.77
15 2.77 16 2.77 39 2.78 35 2.78
23 0.235 0.990 0.075- 39 2.77 4 2.77 32 2.77 21 2.77 24 2.77 26 2.77 19 2.77 22 2.77
2 2.77 8 2.77 46 2.78 45 2.78
24 0.985 0.240 0.075- 44 2.76 6 2.77 29 2.77 22 2.77 23 2.77 20 2.77 32 2.77 18 2.77
8 2.77 5 2.77 35 2.78 46 2.78
25 0.485 0.490 0.075- 14 2.77 18 2.77 27 2.77 26 2.77 19 2.77 29 2.77 31 2.77 7 2.77
3 2.77 43 2.77 41 2.78 42 2.78
26 0.235 0.740 0.075- 45 2.77 12 2.77 28 2.77 19 2.77 27 2.77 23 2.77 32 2.77 25 2.77
3 2.77 4 2.77 43 2.78 47 2.79
27 0.235 0.490 0.075- 34 2.76 33 2.77 16 2.77 20 2.77 25 2.77 28 2.77 31 2.77 22 2.77
26 2.77 14 2.77 12 2.77 43 2.77
28 0.985 0.740 0.075- 10 2.77 17 2.77 26 2.77 20 2.77 27 2.77 30 2.77 32 2.77 12 2.77
9 2.77 34 2.77 47 2.77 40 2.78
29 0.735 0.240 0.075- 44 2.75 42 2.76 13 2.77 24 2.77 31 2.77 18 2.77 32 2.77 25 2.77
30 2.77 6 2.77 7 2.77 48 2.80
30 0.735 0.990 0.075- 37 2.77 11 2.77 32 2.77 21 2.77 29 2.77 31 2.77 17 2.77 28 2.77
9 2.77 13 2.77 48 2.78 40 2.79
31 0.485 0.240 0.075- 33 2.76 42 2.76 15 2.77 22 2.77 29 2.77 21 2.77 30 2.77 25 2.77
27 2.77 13 2.77 14 2.77 37 2.77
32 0.985 0.990 0.075- 9 2.77 23 2.77 30 2.77 26 2.77 28 2.77 29 2.77 24 2.77 4 2.77
6 2.77 48 2.78 47 2.78 46 2.79
33 0.319 0.322 0.143- 22 2.76 31 2.76 34 2.77 27 2.77 37 2.77 39 2.77 35 2.77 42 2.78
43 2.78 49 2.79 51 2.80 50 2.81
34 0.069 0.571 0.143- 20 2.75 27 2.76 36 2.76 33 2.77 28 2.77 40 2.77 35 2.78 43 2.78
47 2.78 53 2.79 51 2.80 55 2.81
35 0.069 0.321 0.144- 46 2.74 39 2.75 44 2.77 33 2.77 36 2.78 24 2.78 34 2.78 51 2.78
58 2.78 22 2.78 20 2.80 57 2.89
36 0.819 0.572 0.143- 20 2.75 18 2.76 34 2.76 17 2.77 44 2.77 38 2.78 35 2.78 41 2.78
40 2.78 55 2.80 64 2.81 58 2.81
37 0.568 0.072 0.143- 21 2.76 38 2.76 30 2.77 42 2.77 33 2.77 31 2.77 40 2.78 48 2.78
39 2.78 50 2.79 52 2.80 56 2.82
38 0.569 0.823 0.143- 17 2.76 19 2.76 37 2.76 21 2.77 41 2.78 36 2.78 40 2.78 45 2.78
39 2.79 61 2.79 56 2.80 64 2.82
39 0.317 0.073 0.144- 46 2.74 35 2.75 23 2.77 33 2.77 45 2.78 61 2.78 37 2.78 22 2.78
38 2.79 50 2.79 21 2.79 57 2.89
40 0.820 0.823 0.144- 47 2.74 48 2.75 34 2.77 37 2.78 38 2.78 28 2.78 36 2.78 56 2.79
30 2.79 17 2.79 55 2.79 54 2.88
41 0.568 0.573 0.144- 45 2.76 43 2.76 25 2.78 38 2.78 42 2.78 44 2.78 36 2.78 18 2.78
19 2.78 64 2.80 60 2.80 62 2.82
42 0.570 0.321 0.143- 29 2.76 31 2.76 44 2.77 37 2.77 33 2.78 25 2.78 48 2.78 41 2.78
43 2.79 60 2.80 49 2.80 52 2.81
43 0.319 0.573 0.144- 45 2.75 41 2.76 25 2.77 27 2.77 26 2.78 34 2.78 33 2.78 47 2.78
42 2.79 53 2.79 49 2.81 62 2.82
44 0.819 0.322 0.143- 29 2.75 24 2.76 42 2.77 18 2.77 46 2.77 35 2.77 36 2.77 48 2.78
41 2.78 60 2.80 58 2.81 59 2.81
45 0.319 0.821 0.144- 43 2.75 41 2.76 26 2.77 19 2.77 46 2.78 39 2.78 47 2.78 38 2.78
23 2.78 63 2.79 61 2.79 62 2.83
46 0.070 0.073 0.144- 39 2.74 35 2.74 44 2.77 23 2.78 45 2.78 63 2.78 48 2.78 24 2.78
47 2.78 32 2.79 59 2.79 57 2.89
47 0.067 0.823 0.144- 48 2.74 40 2.74 63 2.77 28 2.77 45 2.78 32 2.78 34 2.78 46 2.78
43 2.78 53 2.79 26 2.79 54 2.90
48 0.820 0.070 0.144- 47 2.74 40 2.75 59 2.78 32 2.78 42 2.78 30 2.78 44 2.78 37 2.78
46 2.78 52 2.79 29 2.80 54 2.90
49 0.402 0.402 0.213- 50 2.75 52 2.76 51 2.76 53 2.78 33 2.79 60 2.79 62 2.79 42 2.80
43 2.81
50 0.403 0.154 0.213- 49 2.75 61 2.76 52 2.76 56 2.77 57 2.78 51 2.78 39 2.79 37 2.79
33 2.81
51 0.152 0.405 0.213- 53 2.76 49 2.76 55 2.77 58 2.77 57 2.78 35 2.78 50 2.78 33 2.80
34 2.80
52 0.652 0.154 0.213- 49 2.76 50 2.76 60 2.76 59 2.77 54 2.77 56 2.78 48 2.79 37 2.80
42 2.81
53 0.152 0.654 0.213- 51 2.76 55 2.77 54 2.78 63 2.78 62 2.78 49 2.78 43 2.79 34 2.79
47 2.79
54 0.902 0.904 0.217- 69 1.55 63 2.77 56 2.77 52 2.77 53 2.78 59 2.78 55 2.78 40 2.88
47 2.90 48 2.90
55 0.902 0.654 0.213- 64 2.75 58 2.76 51 2.77 56 2.77 53 2.77 54 2.78 40 2.79 36 2.80
34 2.81
56 0.653 0.904 0.213- 61 2.75 64 2.76 55 2.77 50 2.77 54 2.77 52 2.78 40 2.79 38 2.80
37 2.82
57 0.152 0.155 0.217- 67 1.56 51 2.78 63 2.78 58 2.78 50 2.78 61 2.78 59 2.78 46 2.89
39 2.89 35 2.89
58 0.902 0.405 0.213- 64 2.76 55 2.76 60 2.76 59 2.77 51 2.77 57 2.78 35 2.78 44 2.81
36 2.81
59 0.901 0.155 0.213- 60 2.75 52 2.77 63 2.77 58 2.77 48 2.78 54 2.78 57 2.78 46 2.79
44 2.81
60 0.654 0.403 0.213- 59 2.75 52 2.76 58 2.76 62 2.79 49 2.79 64 2.79 42 2.80 44 2.80
41 2.80
61 0.404 0.905 0.213- 56 2.75 50 2.76 64 2.77 57 2.78 39 2.78 62 2.79 38 2.79 45 2.79
63 2.80
62 0.402 0.654 0.214- 72 2.35 53 2.78 63 2.78 60 2.79 64 2.79 61 2.79 49 2.79 41 2.82
43 2.82 45 2.83
63 0.151 0.905 0.212- 47 2.77 54 2.77 59 2.77 57 2.78 46 2.78 53 2.78 62 2.78 45 2.79
61 2.80
64 0.654 0.654 0.213- 55 2.75 56 2.76 58 2.76 61 2.77 62 2.79 60 2.79 41 2.80 36 2.81
38 2.82
65 0.492 0.579 0.315- 71 1.42 72 1.47 73 1.58 70 1.58
66 0.557 0.400 0.277- 70 1.01
67 0.153 0.153 0.264- 57 1.56
68 0.641 0.600 0.278- 73 1.01
69 0.903 0.904 0.264- 54 1.55
70 0.542 0.420 0.306- 66 1.01 65 1.58
71 0.457 0.603 0.357- 65 1.42
72 0.386 0.666 0.285- 65 1.47 62 2.35
73 0.625 0.592 0.308- 68 1.01 65 1.58
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3518.4703
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 33.052400000 0.000000000 0.000000000 0.030254989
length of vectors
11.086900000 11.086900001 33.052400000 0.104149991 0.104149991 0.030254989
position of ions in fractional coordinates (direct lattice)
0.651740960 0.656621370 0.006630820
0.401740960 0.906621370 0.006630820
0.401740960 0.656621370 0.006630820
0.151740960 0.906621370 0.006630820
0.901740960 0.406621370 0.006630820
0.901740960 0.156621370 0.006630820
0.651740960 0.406621370 0.006630820
0.151740960 0.156621370 0.006630820
0.901740960 0.906621370 0.006630820
0.901740960 0.656621370 0.006630820
0.651740960 0.906621370 0.006630820
0.151740960 0.656621370 0.006630820
0.651740960 0.156621370 0.006630820
0.401740960 0.406621370 0.006630820
0.401740960 0.156621370 0.006630820
0.151740960 0.406621370 0.006630820
0.735070960 0.739951370 0.075100820
0.735070960 0.489951370 0.075100820
0.485070960 0.739951370 0.075100820
0.985070960 0.489951370 0.075100820
0.485070960 0.989951370 0.075100820
0.235070960 0.239951370 0.075100820
0.235070960 0.989951370 0.075100820
0.985070960 0.239951370 0.075100820
0.485070960 0.489951370 0.075100820
0.235070960 0.739951370 0.075100820
0.235070960 0.489951370 0.075100820
0.985070960 0.739951370 0.075100820
0.735070960 0.239951370 0.075100820
0.735070960 0.989951370 0.075100820
0.485070960 0.239951370 0.075100820
0.985070960 0.989951370 0.075100820
0.318600960 0.322121370 0.143170820
0.068850960 0.571341370 0.143200820
0.069100960 0.320661370 0.144170820
0.819280960 0.571781370 0.143120820
0.568380960 0.072011370 0.143380820
0.569120960 0.822501370 0.143190820
0.316990960 0.072751370 0.143920820
0.819650960 0.822681370 0.144220820
0.567890960 0.572711370 0.143930820
0.569530960 0.321211370 0.143340820
0.318690960 0.573011370 0.143680820
0.818770960 0.321751370 0.143120820
0.318710960 0.821361370 0.143660820
0.069550960 0.073041370 0.143930820
0.066860960 0.823351370 0.143980820
0.819960960 0.070491370 0.144080820
0.402370960 0.402431370 0.212670820
0.403130960 0.153761370 0.212880820
0.152170960 0.404741370 0.212880820
0.652070960 0.154311370 0.213140820
0.151520960 0.653951370 0.212600820
0.902020960 0.904361370 0.217330820
0.901920960 0.653721370 0.213040820
0.652550960 0.903651370 0.213110820
0.152330960 0.154521370 0.217120820
0.901930960 0.404761370 0.212960820
0.901350960 0.155021370 0.212880820
0.653680960 0.402721370 0.212920820
0.403720960 0.904821370 0.212530820
0.402420960 0.654071370 0.214300820
0.151160960 0.905021370 0.212450820
0.653700960 0.654271370 0.213160820
0.491870960 0.578851370 0.315130820
0.557280960 0.400151370 0.276560820
0.153030960 0.153481370 0.264170820
0.641090960 0.600351370 0.278480820
0.902900960 0.904391370 0.264360820
0.542310960 0.420441370 0.306490820
0.456830960 0.602561370 0.356730820
0.385630960 0.665541370 0.285250820
0.625340960 0.592491370 0.308330820
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.030254989 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.030254989
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 154385
dimension x,y,z NGX = 72 NGY = 72 NGZ = 216
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 432
support grid NGXF= 288 NGYF= 288 NGZF= 864
ions per type = 64 1 4 4
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.86 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.73 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 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 = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 53.90*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; 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
Ionic relaxation
EDIFFG = -.1E-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 = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.0150 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 = 0.42E+48 mass= -0.281E-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 = 195.08 32.07 1.00 16.00
Ionic Valenz
ZVAL = 10.00 6.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 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 = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 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 = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 48.20 325.26
Fermi-wavevector in a.u.,A,eV,Ry = 0.943721 1.783374 12.117469 0.890609
Thomas-Fermi vector in A = 2.071456
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 = PE 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
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
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 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3518.47
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 33.052400000 0.000000000 0.000000000 0.030254989
length of vectors
11.086900000 11.086900001 33.052400000 0.104149991 0.104149991 0.030254989
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.65174096 0.65662137 0.00663082
0.40174096 0.90662137 0.00663082
0.40174096 0.65662137 0.00663082
0.15174096 0.90662137 0.00663082
0.90174096 0.40662137 0.00663082
0.90174096 0.15662137 0.00663082
0.65174096 0.40662137 0.00663082
0.15174096 0.15662137 0.00663082
0.90174096 0.90662137 0.00663082
0.90174096 0.65662137 0.00663082
0.65174096 0.90662137 0.00663082
0.15174096 0.65662137 0.00663082
0.65174096 0.15662137 0.00663082
0.40174096 0.40662137 0.00663082
0.40174096 0.15662137 0.00663082
0.15174096 0.40662137 0.00663082
0.73507096 0.73995137 0.07510082
0.73507096 0.48995137 0.07510082
0.48507096 0.73995137 0.07510082
0.98507096 0.48995137 0.07510082
0.48507096 0.98995137 0.07510082
0.23507096 0.23995137 0.07510082
0.23507096 0.98995137 0.07510082
0.98507096 0.23995137 0.07510082
0.48507096 0.48995137 0.07510082
0.23507096 0.73995137 0.07510082
0.23507096 0.48995137 0.07510082
0.98507096 0.73995137 0.07510082
0.73507096 0.23995137 0.07510082
0.73507096 0.98995137 0.07510082
0.48507096 0.23995137 0.07510082
0.98507096 0.98995137 0.07510082
0.31860096 0.32212137 0.14317082
0.06885096 0.57134137 0.14320082
0.06910096 0.32066137 0.14417082
0.81928096 0.57178137 0.14312082
0.56838096 0.07201137 0.14338082
0.56912096 0.82250137 0.14319082
0.31699096 0.07275137 0.14392082
0.81965096 0.82268137 0.14422082
0.56789096 0.57271137 0.14393082
0.56953096 0.32121137 0.14334082
0.31869096 0.57301137 0.14368082
0.81877096 0.32175137 0.14312082
0.31871096 0.82136137 0.14366082
0.06955096 0.07304137 0.14393082
0.06686096 0.82335137 0.14398082
0.81996096 0.07049137 0.14408082
0.40237096 0.40243137 0.21267082
0.40313096 0.15376137 0.21288082
0.15217096 0.40474137 0.21288082
0.65207096 0.15431137 0.21314082
0.15152096 0.65395137 0.21260082
0.90202096 0.90436137 0.21733082
0.90192096 0.65372137 0.21304082
0.65255096 0.90365137 0.21311082
0.15233096 0.15452137 0.21712082
0.90193096 0.40476137 0.21296082
0.90135096 0.15502137 0.21288082
0.65368096 0.40272137 0.21292082
0.40372096 0.90482137 0.21253082
0.40242096 0.65407137 0.21430082
0.15116096 0.90502137 0.21245082
0.65370096 0.65427137 0.21316082
0.49187096 0.57885137 0.31513082
0.55728096 0.40015137 0.27656082
0.15303096 0.15348137 0.26417082
0.64109096 0.60035137 0.27848082
0.90290096 0.90439137 0.26436082
0.54231096 0.42044137 0.30649082
0.45683096 0.60256137 0.35673082
0.38563096 0.66554137 0.28525082
0.62534096 0.59249137 0.30833082
position of ions in cartesian coordinates (Angst):
10.86573458 6.30457441 0.21916451
9.47987208 8.70495867 0.21916451
8.09400958 6.30457441 0.21916451
6.70814708 8.70495867 0.21916451
12.25159708 3.90419015 0.21916451
10.86573458 1.50380589 0.21916451
9.47987208 3.90419015 0.21916451
2.55055958 1.50380589 0.21916451
15.02332208 8.70495867 0.21916451
13.63745958 6.30457441 0.21916451
12.25159708 8.70495867 0.21916451
5.32228458 6.30457441 0.21916451
8.09400958 1.50380589 0.21916451
6.70814708 3.90419015 0.21916451
5.32228458 1.50380589 0.21916451
3.93642208 3.90419015 0.21916451
12.25154165 7.10467049 2.48226234
10.86567915 4.70428623 2.48226234
9.47981665 7.10467049 2.48226234
13.63740415 4.70428623 2.48226234
10.86567915 9.50505476 2.48226234
3.93636665 2.30390197 2.48226234
8.09395415 9.50505476 2.48226234
12.25154165 2.30390197 2.48226234
8.09395415 4.70428623 2.48226234
6.70809165 7.10467049 2.48226234
5.32222915 4.70428623 2.48226234
15.02326665 7.10467049 2.48226234
9.47981665 2.30390197 2.48226234
13.63740415 9.50505476 2.48226234
6.70809165 2.30390197 2.48226234
16.40912915 9.50505476 2.48226234
5.31796069 3.09286027 4.73213921
3.93054603 5.48575533 4.73313078
2.54368570 3.07884202 4.76519161
12.25292751 5.48998001 4.73048659
6.70077429 0.69141984 4.73908021
10.86928239 7.89727738 4.73280026
3.91774066 0.69852497 4.75692851
13.64788127 7.89900565 4.76684423
9.47094713 5.49890944 4.75725903
8.09495197 3.08412287 4.73775812
6.70975468 5.50178990 4.74899593
10.86124439 3.08930770 4.73048659
8.08669223 7.88633163 4.74833489
1.17600572 0.70130942 4.75725903
5.30548793 7.90543868 4.75891165
9.48159055 0.67682550 4.76221689
6.69190477 3.86395971 7.02928101
5.32184111 1.47634549 7.03622201
3.93076776 3.88613926 7.03622201
8.08486289 1.48162634 7.04481564
5.30504445 6.27893831 7.02696734
15.01389822 8.68325920 7.18330519
13.62337922 6.27672995 7.04151040
12.24411343 8.67644211 7.04382407
2.54545961 1.48364266 7.17636419
12.24339278 3.88633129 7.03886621
10.85254117 1.48844343 7.03622201
9.47976121 3.86674415 7.03754411
9.49184593 8.68767591 7.02465367
8.08741288 6.28009049 7.08315642
6.69284716 8.68959622 7.02200948
10.87443780 6.28201080 7.04547669
8.66215777 5.55786288 10.41582991
8.39673739 3.84206820 9.14099885
2.54745525 1.47365706 8.73147961
10.43572917 5.76429592 9.20445945
15.02382099 8.68354725 8.73775957
8.34324309 4.03688339 10.13025718
8.40510800 5.78551532 11.79080975
7.96484720 6.39022012 9.42822420
10.21753897 5.68882784 10.19107359
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 63839
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 63913
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 63913
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 63913
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 63978
maximum and minimum number of plane-waves per node : 4025 3958
maximum number of plane-waves: 63978
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 53
IXMIN= -18 IYMIN= -18 IZMIN= -53
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
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 216
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 116658. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 16192. kBytes
fftplans : 15533. kBytes
grid : 18222. kBytes
one-center: 155. kBytes
wavefun : 36556. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ =107
(NGX =144 NGY =144 NGZ =432)
gives a total of 146483 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4348 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.117
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8984
total energy-change (2. order) : 0.4375021E+04 (-0.2464822E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1189.83366223
Ewald energy TEWEN = 472488.54644421
-Hartree energ DENC = -522350.83414139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.18182091
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00055626
eigenvalues EBANDS = 2157.49005363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4375.02095287 eV
energy without entropy = 4375.02039660 energy(sigma->0) = 4375.02076744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11304
total energy-change (2. order) :-0.4441278E+04 (-0.4013063E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1189.83366223
Ewald energy TEWEN = 472488.54644421
-Hartree energ DENC = -522350.83414139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.18182091
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00222254
eigenvalues EBANDS = -2283.78506162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.25694119 eV
energy without entropy = -66.25471864 energy(sigma->0) = -66.25620034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) :-0.3597823E+03 (-0.3376606E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1189.83366223
Ewald energy TEWEN = 472488.54644421
-Hartree energ DENC = -522350.83414139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.18182091
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00555472
eigenvalues EBANDS = -2643.57512866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.03923097 eV
energy without entropy = -426.04478569 energy(sigma->0) = -426.04108254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.9227543E+01 (-0.9097018E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1189.83366223
Ewald energy TEWEN = 472488.54644421
-Hartree energ DENC = -522350.83414139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.18182091
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00840189
eigenvalues EBANDS = -2652.80551897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.26677411 eV
energy without entropy = -435.27517600 energy(sigma->0) = -435.26957474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12080
total energy-change (2. order) :-0.3206466E+00 (-0.3184171E+00)
number of electron 674.0000011 magnetization 70.4759112
augmentation part 188.6010921 magnetization 55.2767921
Broyden mixing:
rms(total) = 0.10196E+02 rms(broyden)= 0.10196E+02
rms(prec ) = 0.10246E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1189.83366223
Ewald energy TEWEN = 472488.54644421
-Hartree energ DENC = -522350.83414139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.18182091
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00856872
eigenvalues EBANDS = -2653.12633239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.58742069 eV
energy without entropy = -435.59598941 energy(sigma->0) = -435.59027693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9711
total energy-change (2. order) : 0.5425191E+02 (-0.1092420E+02)
number of electron 674.0000011 magnetization 67.5679084
augmentation part 198.3087151 magnetization 50.0019136
Broyden mixing:
rms(total) = 0.67516E+01 rms(broyden)= 0.67515E+01
rms(prec ) = 0.69233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0881
1.0881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1189.83366223
Ewald energy TEWEN = 472488.54644421
-Hartree energ DENC = -521556.49494835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.44220388
PAW double counting = 52497.59384627 -50789.81187410
entropy T*S EENTRO = 0.00193650
eigenvalues EBANDS = -3307.39741634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.33551240 eV
energy without entropy = -381.33744890 energy(sigma->0) = -381.33615790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------