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 2024.06.05 06:20:49
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 = 0.5
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 = 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 0.73 1.02 0.32
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 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
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
-----------------------------------------------------------------------------
| |
| ----> 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 O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 3 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.669 0.665 0.998- 7 2.75 3 2.76 11 2.78 17 2.78 18 2.79 2 2.79 10 2.81 5 2.84
19 2.89
2 0.418 0.917 0.001- 4 2.72 8 2.77 11 2.78 3 2.78 15 2.78 1 2.79 23 2.80 21 2.81
19 2.84
3 0.421 0.665 0.003- 14 2.72 19 2.74 12 2.76 1 2.76 7 2.77 2 2.78 4 2.80 26 2.81
25 2.85
4 0.171 0.920 0.001- 2 2.72 32 2.73 6 2.73 23 2.75 8 2.77 12 2.79 3 2.80 9 2.80
26 2.91
5 0.926 0.409 0.995- 6 2.70 8 2.71 16 2.74 7 2.80 10 2.80 1 2.84 24 2.84 18 2.86
20 2.87
6 0.926 0.166 0.998- 5 2.70 4 2.73 8 2.75 24 2.77 7 2.80 13 2.80 29 2.81 9 2.82
32 2.85
7 0.671 0.416 0.000- 18 2.72 14 2.75 1 2.75 29 2.75 13 2.77 3 2.77 6 2.80 5 2.80
25 2.95
8 0.173 0.168 0.991- 5 2.71 16 2.72 15 2.74 6 2.75 2 2.77 4 2.77 24 2.95 23 3.01
22 3.10
9 0.922 0.914 0.000- 12 2.73 13 2.77 30 2.77 10 2.77 32 2.79 11 2.79 4 2.80 6 2.82
28 2.83
10 0.924 0.663 0.998- 12 2.76 16 2.77 9 2.77 17 2.79 5 2.80 20 2.81 1 2.81 11 2.81
28 2.84
11 0.669 0.916 1.000- 30 2.77 17 2.77 2 2.78 1 2.78 15 2.79 13 2.79 9 2.79 10 2.81
21 2.84
12 0.170 0.669 0.001- 9 2.73 10 2.76 3 2.76 14 2.78 28 2.79 4 2.79 16 2.83 27 2.86
26 2.89
13 0.674 0.165 0.999- 7 2.77 9 2.77 29 2.78 11 2.79 6 2.80 30 2.80 14 2.81 15 2.81
31 2.84
14 0.421 0.419 0.001- 3 2.72 7 2.75 31 2.76 12 2.78 15 2.80 16 2.80 13 2.81 27 2.81
25 2.94
15 0.419 0.168 0.001- 16 2.72 8 2.74 31 2.75 2 2.78 11 2.79 21 2.80 14 2.80 13 2.81
22 2.85
16 0.172 0.412 0.999- 8 2.72 15 2.72 5 2.74 20 2.75 10 2.77 14 2.80 12 2.83 27 2.88
22 2.89
17 0.755 0.745 0.076- 36 2.67 40 2.76 38 2.76 18 2.76 11 2.77 28 2.78 1 2.78 30 2.79
10 2.79 19 2.79 20 2.81 21 2.83
18 0.755 0.497 0.076- 44 2.65 7 2.72 36 2.73 29 2.75 17 2.76 25 2.76 1 2.79 19 2.79
20 2.81 24 2.81 5 2.86 41 2.97
19 0.502 0.747 0.080- 38 2.67 25 2.71 26 2.72 3 2.74 18 2.79 41 2.79 17 2.79 21 2.81
23 2.83 2 2.84 45 2.88 1 2.89
20 0.010 0.494 0.077- 22 2.71 36 2.73 16 2.75 24 2.76 28 2.76 35 2.77 27 2.77 34 2.77
10 2.81 17 2.81 18 2.81 5 2.87
21 0.500 0.001 0.080- 37 2.56 38 2.66 22 2.75 23 2.76 30 2.78 31 2.79 15 2.80 39 2.81
19 2.81 2 2.81 17 2.83 11 2.84
22 0.253 0.250 0.083- 35 2.55 20 2.71 24 2.73 23 2.74 21 2.75 31 2.77 27 2.77 39 2.82
15 2.85 16 2.89 33 2.95 8 3.10
23 0.249 0.004 0.079- 46 2.63 24 2.66 32 2.71 22 2.74 4 2.75 21 2.76 2 2.80 26 2.81
39 2.81 19 2.83 8 3.01 45 3.04
24 0.010 0.245 0.077- 44 2.54 23 2.66 22 2.73 35 2.73 20 2.76 6 2.77 32 2.77 29 2.79
18 2.81 46 2.83 5 2.84 8 2.95
25 0.504 0.502 0.085- 41 2.65 42 2.69 19 2.71 26 2.74 27 2.76 18 2.76 31 2.79 29 2.82
3 2.85 43 2.92 14 2.94 7 2.95
26 0.256 0.748 0.084- 47 2.63 19 2.72 32 2.74 25 2.74 45 2.75 27 2.77 28 2.80 23 2.81
3 2.81 12 2.89 4 2.91 43 2.97
27 0.258 0.497 0.081- 34 2.67 31 2.71 25 2.76 28 2.77 22 2.77 20 2.77 26 2.77 14 2.81
12 2.86 16 2.88 33 2.95 43 3.07
28 0.006 0.744 0.080- 40 2.70 34 2.74 20 2.76 47 2.76 27 2.77 17 2.78 12 2.79 26 2.80
32 2.81 30 2.81 9 2.83 10 2.84
29 0.757 0.248 0.077- 44 2.54 48 2.73 18 2.75 7 2.75 13 2.78 30 2.79 24 2.79 31 2.80
32 2.80 6 2.81 25 2.82 42 2.88
30 0.753 0.998 0.078- 48 2.70 40 2.74 37 2.75 11 2.77 9 2.77 21 2.78 17 2.79 29 2.79
31 2.80 13 2.80 28 2.81 32 2.84
31 0.501 0.252 0.078- 37 2.71 27 2.71 15 2.75 42 2.76 14 2.76 22 2.77 21 2.79 25 2.79
30 2.80 29 2.80 13 2.84 33 3.04
32 0.010 0.995 0.078- 48 2.70 23 2.71 46 2.71 4 2.73 26 2.74 24 2.77 9 2.79 29 2.80
28 2.81 47 2.82 30 2.84 6 2.85
33 0.338 0.336 0.167- 49 2.18 34 2.68 42 2.69 37 2.77 43 2.77 35 2.78 51 2.80 39 2.91
22 2.95 27 2.95 31 3.04 50 3.06
34 0.096 0.573 0.155- 27 2.67 33 2.68 28 2.74 47 2.77 20 2.77 35 2.78 36 2.81 43 2.82
40 2.86 55 2.89 53 2.89 51 3.02
35 0.096 0.322 0.154- 22 2.55 39 2.73 24 2.73 20 2.77 58 2.77 34 2.78 33 2.78 44 2.79
46 2.79 36 2.89 60 2.89 51 2.91 57 3.09
36 0.837 0.584 0.152- 17 2.67 40 2.72 20 2.73 18 2.73 38 2.78 64 2.78 34 2.81 41 2.85
44 2.88 35 2.89 55 2.90 58 3.01
37 0.575 0.081 0.152- 21 2.56 52 2.64 39 2.68 38 2.69 31 2.71 30 2.75 33 2.77 42 2.78
40 2.84 48 2.91 56 3.00
38 0.586 0.833 0.153- 21 2.66 19 2.67 37 2.69 39 2.71 17 2.76 40 2.76 36 2.78 64 2.78
41 2.80 56 2.82 45 2.84 61 3.07
39 0.338 0.074 0.160- 37 2.68 46 2.69 38 2.71 35 2.73 21 2.81 23 2.81 22 2.82 45 2.83
57 2.85 50 2.86 33 2.91 61 2.94
40 0.836 0.830 0.154- 28 2.70 36 2.72 30 2.74 17 2.76 38 2.76 48 2.77 56 2.78 37 2.84
47 2.84 54 2.85 34 2.86 55 2.88
41 0.581 0.584 0.160- 45 2.64 25 2.65 43 2.67 64 2.74 19 2.79 38 2.80 42 2.84 36 2.85
18 2.97 44 2.98 62 3.02
42 0.583 0.327 0.158- 25 2.69 33 2.69 52 2.76 31 2.76 37 2.78 43 2.79 48 2.80 41 2.84
29 2.88 44 2.91 49 2.96 60 3.10
43 0.342 0.584 0.170- 53 2.55 45 2.59 41 2.67 47 2.71 33 2.77 42 2.79 49 2.80 34 2.82
25 2.92 26 2.97 62 3.07 27 3.07
44 0.847 0.319 0.146- 60 1.23 29 2.54 24 2.54 18 2.65 48 2.72 35 2.79 46 2.80 36 2.88
42 2.91 41 2.98
45 0.339 0.818 0.164- 43 2.59 41 2.64 63 2.67 47 2.68 46 2.74 26 2.75 61 2.76 39 2.83
38 2.84 19 2.88 62 2.94 23 3.04
46 0.099 0.069 0.155- 23 2.63 60 2.68 39 2.69 32 2.71 59 2.72 45 2.74 47 2.75 35 2.79
44 2.80 24 2.83 48 2.83 57 2.97 63 3.06
47 0.096 0.822 0.157- 26 2.63 45 2.68 43 2.71 46 2.75 28 2.76 34 2.77 54 2.79 32 2.82
40 2.84 48 2.85 63 2.88 53 2.92
48 0.839 0.078 0.152- 30 2.70 32 2.70 60 2.72 44 2.72 29 2.73 52 2.74 40 2.77 42 2.80
46 2.83 47 2.85 37 2.91 59 2.93 54 2.99
49 0.391 0.378 0.235- 33 2.18 51 2.49 50 2.62 53 2.74 43 2.80 52 2.94 42 2.96
50 0.417 0.132 0.248- 67 2.24 70 2.38 57 2.58 61 2.61 49 2.62 56 2.82 39 2.86 52 2.88
51 2.96 33 3.06
51 0.156 0.403 0.242- 58 2.20 49 2.49 57 2.73 55 2.77 33 2.80 53 2.87 35 2.91 50 2.96
34 3.02
52 0.671 0.134 0.228- 56 2.60 37 2.64 48 2.74 42 2.76 54 2.77 50 2.88 49 2.94
53 0.180 0.649 0.240- 43 2.55 63 2.68 49 2.74 54 2.75 55 2.82 51 2.87 34 2.89 47 2.92
54 0.931 0.897 0.236- 59 2.57 55 2.66 53 2.75 56 2.77 52 2.77 47 2.79 63 2.81 40 2.85
48 2.99
55 0.919 0.663 0.236- 56 2.60 64 2.62 58 2.65 54 2.66 51 2.77 53 2.82 40 2.88 34 2.89
36 2.90
56 0.682 0.895 0.235- 64 2.51 55 2.60 52 2.60 54 2.77 40 2.78 50 2.82 38 2.82 61 2.93
37 3.00
57 0.178 0.147 0.243- 50 2.58 59 2.59 58 2.71 61 2.72 51 2.73 63 2.83 39 2.85 46 2.97
35 3.09
58 0.955 0.408 0.236- 51 2.20 60 2.45 55 2.65 57 2.71 35 2.77 64 2.99 36 3.01
59 0.967 0.109 0.237- 60 2.26 63 2.48 54 2.57 57 2.59 46 2.72 48 2.93
60 0.868 0.290 0.187- 44 1.23 59 2.26 58 2.45 46 2.68 48 2.72 35 2.89 42 3.10
61 0.418 0.897 0.243- 65 2.00 62 2.28 63 2.60 50 2.61 57 2.72 64 2.74 45 2.76 56 2.93
39 2.94 38 3.07
62 0.442 0.682 0.253- 65 2.19 61 2.28 63 2.60 66 2.61 64 2.64 45 2.94 41 3.02 43 3.07
63 0.190 0.886 0.241- 59 2.48 61 2.60 62 2.60 45 2.67 53 2.68 54 2.81 57 2.83 47 2.88
46 3.06
64 0.680 0.670 0.232- 69 1.70 65 1.97 56 2.51 55 2.62 62 2.64 41 2.74 61 2.74 38 2.78
36 2.78 58 2.99
65 0.564 0.763 0.286- 64 1.97 61 2.00 62 2.19
66 0.615 0.417 0.266- 62 2.61
67 0.387 0.153 0.324- 70 1.14 71 1.92 50 2.24
68 0.124 0.804 0.477- 72 1.90
69 0.767 0.520 0.263- 64 1.70
70 0.466 0.191 0.322- 67 1.14 50 2.38
71 0.342 0.194 0.388- 67 1.92
72 0.247 0.664 0.435- 73 1.63 68 1.90
73 0.321 0.758 0.431- 72 1.63
-----------------------------------------------------------------------------
| |
| 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 distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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 : 3092.6653
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 29.052401000 0.000000000 0.000000000 0.034420563
length of vectors
11.086900000 11.086900001 29.052401000 0.104149991 0.104149991 0.034420563
position of ions in fractional coordinates (direct lattice)
0.669455510 0.664827930 0.997817580
0.418055560 0.916992760 0.000567950
0.420548520 0.664756180 0.003340040
0.171433580 0.919764190 0.001131590
0.926230510 0.409136120 0.995220650
0.925830020 0.166339060 0.998093810
0.671064540 0.415746120 0.000000290
0.172718280 0.167737710 0.990624650
0.922055070 0.914186560 0.000187270
0.923784420 0.663090980 0.998353900
0.669167730 0.915848140 0.999771560
0.169568870 0.668831430 0.000586350
0.673621360 0.164973680 0.998515700
0.421281370 0.419013910 0.000501200
0.418627060 0.167867120 0.001243170
0.172109470 0.412053850 0.999205290
0.754897860 0.745186580 0.076464590
0.755054500 0.496503470 0.075988450
0.502369160 0.746650590 0.080492320
0.009736430 0.493651530 0.077091240
0.500413930 0.000682100 0.080127880
0.253140810 0.249685090 0.082885800
0.249492180 0.004463980 0.079082390
0.010099800 0.244788210 0.076696780
0.504331430 0.501885540 0.085414210
0.256177020 0.748191210 0.083565240
0.257858750 0.497190500 0.080860060
0.005871090 0.744142610 0.079848860
0.756525870 0.247778920 0.076838450
0.752955910 0.997708980 0.077626900
0.501480720 0.251983190 0.077955570
0.009942720 0.995293870 0.078428510
0.337660830 0.335884640 0.167382890
0.095756320 0.572841350 0.155442750
0.096351970 0.322066150 0.153539460
0.837021650 0.583921700 0.151513390
0.574961350 0.080975420 0.151909800
0.585660540 0.833210550 0.153079310
0.338375010 0.073789510 0.160431950
0.836220100 0.830025190 0.153798690
0.580572410 0.584210060 0.160247610
0.583179160 0.327022550 0.157572970
0.341717520 0.583931710 0.170274790
0.847154150 0.319381460 0.145739050
0.339185290 0.817839600 0.163568600
0.098941270 0.068716670 0.154674800
0.096460050 0.822042210 0.156921680
0.839100160 0.078469040 0.152342530
0.391054470 0.378421040 0.235373660
0.417475410 0.132118550 0.247783400
0.156218810 0.403026840 0.242238370
0.671268700 0.134116970 0.227711050
0.179844700 0.649434410 0.239673600
0.931069230 0.896863070 0.235857230
0.918889010 0.663414820 0.236050540
0.682158940 0.895229170 0.234667490
0.177969090 0.147084750 0.242823200
0.955460920 0.408104090 0.236483750
0.966641480 0.109039990 0.236764630
0.868148830 0.290164170 0.186938630
0.418414890 0.896612490 0.242776050
0.442215630 0.681558390 0.253053070
0.189699320 0.886086580 0.241099280
0.679502440 0.670198420 0.231858810
0.564241820 0.762959900 0.286262480
0.614958730 0.416522320 0.266208720
0.387194400 0.153350850 0.324188540
0.124075370 0.803639160 0.477033890
0.767104150 0.519908670 0.262719650
0.465709350 0.190570780 0.321685490
0.341507860 0.193938390 0.388029510
0.246912350 0.663686010 0.435388920
0.321195740 0.758020560 0.430711570
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 0.034420563 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420563
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 = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 1 4
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 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 47.38*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 = 0.5000 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= -0.281E-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 16.00 32.07 1.00
Ionic Valenz
ZVAL = 10.00 6.00 6.00 1.00
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. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985184 1.861727 13.205633 0.970587
Thomas-Fermi vector in A = 2.116472
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 : 3092.67
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 29.052401000 0.000000000 0.000000000 0.034420563
length of vectors
11.086900000 11.086900001 29.052401000 0.104149991 0.104149991 0.034420563
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)
0.66945551 0.66482793 0.99781758
0.41805556 0.91699276 0.00056795
0.42054852 0.66475618 0.00334004
0.17143358 0.91976419 0.00113159
0.92623051 0.40913612 0.99522065
0.92583002 0.16633906 0.99809381
0.67106454 0.41574612 0.00000029
0.17271828 0.16773771 0.99062465
0.92205507 0.91418656 0.00018727
0.92378442 0.66309098 0.99835390
0.66916773 0.91584814 0.99977156
0.16956887 0.66883143 0.00058635
0.67362136 0.16497368 0.99851570
0.42128137 0.41901391 0.00050120
0.41862706 0.16786712 0.00124317
0.17210947 0.41205385 0.99920529
0.75489786 0.74518658 0.07646459
0.75505450 0.49650347 0.07598845
0.50236916 0.74665059 0.08049232
0.00973643 0.49365153 0.07709124
0.50041393 0.00068210 0.08012788
0.25314081 0.24968509 0.08288580
0.24949218 0.00446398 0.07908239
0.01009980 0.24478821 0.07669678
0.50433143 0.50188554 0.08541421
0.25617702 0.74819121 0.08356524
0.25785875 0.49719050 0.08086006
0.00587109 0.74414261 0.07984886
0.75652587 0.24777892 0.07683845
0.75295591 0.99770898 0.07762690
0.50148072 0.25198319 0.07795557
0.00994272 0.99529387 0.07842851
0.33766083 0.33588464 0.16738289
0.09575632 0.57284135 0.15544275
0.09635197 0.32206615 0.15353946
0.83702165 0.58392170 0.15151339
0.57496135 0.08097542 0.15190980
0.58566054 0.83321055 0.15307931
0.33837501 0.07378951 0.16043195
0.83622010 0.83002519 0.15379869
0.58057241 0.58421006 0.16024761
0.58317916 0.32702255 0.15757297
0.34171752 0.58393171 0.17027479
0.84715415 0.31938146 0.14573905
0.33918529 0.81783960 0.16356860
0.09894127 0.06871667 0.15467480
0.09646005 0.82204221 0.15692168
0.83910016 0.07846904 0.15234253
0.39105447 0.37842104 0.23537366
0.41747541 0.13211855 0.24778340
0.15621881 0.40302684 0.24223837
0.67126870 0.13411697 0.22771105
0.17984470 0.64943441 0.23967360
0.93106923 0.89686307 0.23585723
0.91888901 0.66341482 0.23605054
0.68215894 0.89522917 0.23466749
0.17796909 0.14708475 0.24282320
0.95546092 0.40810409 0.23648375
0.96664148 0.10903999 0.23676463
0.86814883 0.29016417 0.18693863
0.41841489 0.89661249 0.24277605
0.44221563 0.68155839 0.25305307
0.18969932 0.88608658 0.24109928
0.67950244 0.67019842 0.23185881
0.56424182 0.76295990 0.28626248
0.61495873 0.41652232 0.26620872
0.38719440 0.15335085 0.32418854
0.12407537 0.80363916 0.47703389
0.76710415 0.51990867 0.26271965
0.46570935 0.19057078 0.32168549
0.34150786 0.19393839 0.38802951
0.24691235 0.66368601 0.43538892
0.32119574 0.75802056 0.43071157
position of ions in cartesian coordinates (Angst):
11.10762668 6.38337000 28.98899646
9.71824370 8.80453996 0.01650031
8.34762203 6.38268109 0.09703618
6.99933376 8.83114995 0.03287541
12.53705067 3.92833561 28.91354941
11.18667711 1.59711065 28.99702160
9.74469328 3.99180177 0.00000843
2.84475591 1.61053984 28.78002457
15.29047984 8.77759613 0.00544064
13.91771718 6.36669261 29.00457784
12.49595408 8.79354985 29.04576427
5.58762670 6.42180976 0.01703488
8.38289600 1.58400090 29.00927852
6.99348708 4.02317758 0.01456106
5.57183934 1.61178237 0.03611707
4.19236040 3.95635031 29.02931277
12.50038163 7.15493656 2.22147993
11.12355590 4.76719646 2.20764692
9.70873685 7.16899330 2.33849516
2.84447940 4.73981346 2.23968562
5.55182039 0.00654921 2.32790730
4.19066366 2.39736064 2.40803150
2.79084070 0.04286107 2.29753331
1.46894668 2.35034307 2.22822561
8.37364953 4.81887261 2.48148788
6.98776957 7.18378562 2.42777086
5.61500485 4.77379301 2.34917889
4.19020954 7.14491284 2.31980110
9.76107672 2.37905848 2.23234146
13.87869672 9.57953974 2.25524783
6.95672281 2.41942593 2.26479648
5.62759575 9.55635097 2.27853652
5.60557156 3.22500882 4.86287484
4.23715813 5.50015745 4.51598511
2.85360226 3.09233007 4.46068996
12.51691608 5.60654584 4.40182776
6.82342218 0.77748850 4.41334443
11.11202086 8.00010197 4.44732150
4.16057836 0.70849271 4.66093334
13.87229177 7.96951761 4.46822122
9.67528751 5.60931454 4.65557783
8.27848218 3.13991913 4.57787311
7.02558421 5.60664195 4.94689148
11.16278850 3.06655292 4.23406932
8.29416632 7.85251722 4.75206056
1.47787939 0.65978565 4.49367431
5.62639282 7.89286874 4.55895157
9.73800876 0.75342339 4.42591627
6.43333992 3.63342364 6.83816996
5.36090070 1.26854115 7.19870270
3.96614146 3.86967714 7.03760626
8.18575967 1.28772906 6.61555274
5.59402738 6.23556855 6.96309354
15.29438703 8.61126400 6.85221882
13.86523745 6.36980197 6.85783494
12.52568609 8.59557604 6.81765402
2.78848246 1.41223968 7.05459698
12.85540429 3.91842654 6.87042073
11.32151516 1.04695150 6.87858097
11.23358983 2.78602203 5.43101604
9.60925055 8.60885804 7.05322716
8.68098533 6.54400813 7.35179926
7.01515404 8.50779313 7.00451296
11.24878703 6.43493496 6.73605512
10.48512269 7.32558775 8.31661236
9.12695660 3.99925449 7.73400248
5.14287836 1.47240387 9.41845546
5.83054472 7.71617117 13.85897986
11.38689472 4.99192236 7.63263662
6.21969258 1.82977240 9.34573585
4.86135126 1.86210664 11.27318892
6.41660275 6.37240581 12.64909349
7.76311412 7.27816249 12.51320525
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
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 192
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 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 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 5010 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
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 : 9008
total energy-change (2. order) : 0.4307165E+04 (-0.2547492E+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 = 1353.65259957
Ewald energy TEWEN = 360107.12284669
-Hartree energ DENC = -410415.75852228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.44741038
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00248677
eigenvalues EBANDS = 2371.90092503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4307.16532964 eV
energy without entropy = 4307.16781641 energy(sigma->0) = 4307.16615856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.4332429E+04 (-0.3935850E+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 = 1353.65259957
Ewald energy TEWEN = 360107.12284669
-Hartree energ DENC = -410415.75852228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.44741038
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00002435
eigenvalues EBANDS = -1960.53087236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.26400533 eV
energy without entropy = -25.26398098 energy(sigma->0) = -25.26399722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.3280074E+03 (-0.3051049E+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 = 1353.65259957
Ewald energy TEWEN = 360107.12284669
-Hartree energ DENC = -410415.75852228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.44741038
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00195027
eigenvalues EBANDS = -2288.54026456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.27142291 eV
energy without entropy = -353.27337318 energy(sigma->0) = -353.27207300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.9307734E+01 (-0.9201091E+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 = 1353.65259957
Ewald energy TEWEN = 360107.12284669
-Hartree energ DENC = -410415.75852228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.44741038
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00154091
eigenvalues EBANDS = -2297.84758943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.57915713 eV
energy without entropy = -362.58069805 energy(sigma->0) = -362.57967077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.3007767E+00 (-0.2999894E+00)
number of electron 674.0000010 magnetization 69.7633751
augmentation part 188.4447912 magnetization 53.1119428
Broyden mixing:
rms(total) = 0.17958E+02 rms(broyden)= 0.17958E+02
rms(prec ) = 0.18026E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 360107.12284669
-Hartree energ DENC = -410415.75852228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.44741038
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00151719
eigenvalues EBANDS = -2298.14834236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.87993380 eV
energy without entropy = -362.88145099 energy(sigma->0) = -362.88043953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9533
total energy-change (2. order) :-0.7433811E+00 (-0.1081980E+02)
number of electron 674.0000011 magnetization 66.2526059
augmentation part 203.3503254 magnetization 54.5080060
Broyden mixing:
rms(total) = 0.11166E+02 rms(broyden)= 0.11165E+02
rms(prec ) = 0.11979E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9883
0.9883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 360107.12284669
-Hartree energ DENC = -409267.18842349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.23256326
PAW double counting = 58840.82391775 -57137.51331797
entropy T*S EENTRO = -0.00018695
eigenvalues EBANDS = -3358.70394708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.62331490 eV
energy without entropy = -363.62312795 energy(sigma->0) = -363.62325258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12178
total energy-change (2. order) :-0.4031376E+03 (-0.7056209E+02)
number of electron 674.0000010 magnetization 63.4438000
augmentation part 182.2827140 magnetization 38.7309697
Broyden mixing:
rms(total) = 0.19757E+02 rms(broyden)= 0.19756E+02
rms(prec ) = 0.23169E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9061
1.5682 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 360107.12284669
-Hartree energ DENC = -411114.84866206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.99756128
PAW double counting = 68191.61540630 -66515.74673704
entropy T*S EENTRO = 0.00059664
eigenvalues EBANDS = -1874.50516141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -766.76091672 eV
energy without entropy = -766.76151336 energy(sigma->0) = -766.76111560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10451
total energy-change (2. order) : 0.1609681E+03 (-0.2430195E+02)
number of electron 674.0000010 magnetization 59.4610223
augmentation part 192.6002031 magnetization 42.5386048
Broyden mixing:
rms(total) = 0.14296E+02 rms(broyden)= 0.14295E+02
rms(prec ) = 0.16289E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9297
2.2338 0.2889 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 360107.12284669
-Hartree energ DENC = -410917.79359149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.26731356
PAW double counting = 77805.38710127 -76173.24145788
entropy T*S EENTRO = -0.00214556
eigenvalues EBANDS = -1867.13615548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -605.79285601 eV
energy without entropy = -605.79071045 energy(sigma->0) = -605.79214082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10508
total energy-change (2. order) : 0.1854397E+03 (-0.2191825E+02)
number of electron 674.0000011 magnetization 57.4773555
augmentation part 198.9075431 magnetization 44.2015150
Broyden mixing:
rms(total) = 0.80841E+01 rms(broyden)= 0.80838E+01
rms(prec ) = 0.96980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8603
2.3608 0.4510 0.4510 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 360107.12284669
-Hartree energ DENC = -409938.56689509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.70829969
PAW double counting = 90843.27684653 -89259.30964983
entropy T*S EENTRO = -0.00225416
eigenvalues EBANDS = -2621.18559462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.35316791 eV
energy without entropy = -420.35091375 energy(sigma->0) = -420.35241652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) : 0.8504125E+02 (-0.7279639E+01)
number of electron 674.0000011 magnetization 56.8099561
augmentation part 200.3335991 magnetization 42.3689634
Broyden mixing:
rms(total) = 0.54137E+01 rms(broyden)= 0.54133E+01
rms(prec ) = 0.58573E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7586
2.3269 0.4819 0.4819 0.3229 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 360107.12284669
-Hartree energ DENC = -409968.01553106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.70056466
PAW double counting = 92219.33459246 -90632.44163744
entropy T*S EENTRO = -0.00286666
eigenvalues EBANDS = -2511.61311456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.31191304 eV
energy without entropy = -335.30904637 energy(sigma->0) = -335.31095748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10000
total energy-change (2. order) : 0.2544531E+02 (-0.2962760E+01)
number of electron 674.0000011 magnetization 56.3053846
augmentation part 200.4087988 magnetization 42.0801789
Broyden mixing:
rms(total) = 0.41011E+01 rms(broyden)= 0.41009E+01
rms(prec ) = 0.44530E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6867
2.1922 0.5749 0.5749 0.1794 0.2994 0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 360107.12284669
-Hartree energ DENC = -409921.30357006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.77683768
PAW double counting = 91762.13057300 -90172.18839984
entropy T*S EENTRO = 0.00367845
eigenvalues EBANDS = -2534.01180476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.86660595 eV
energy without entropy = -309.87028441 energy(sigma->0) = -309.86783211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10281
total energy-change (2. order) : 0.1515637E+02 (-0.1167821E+01)
number of electron 674.0000011 magnetization 55.6512250
augmentation part 200.9439846 magnetization 42.1035168
Broyden mixing:
rms(total) = 0.30469E+01 rms(broyden)= 0.30467E+01
rms(prec ) = 0.32536E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6450
2.1831 0.6011 0.6011 0.3466 0.3466 0.1773 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 360107.12284669
-Hartree energ DENC = -409801.27828827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.25203863
PAW double counting = 90079.70098060 -88482.64125371
entropy T*S EENTRO = -0.00488406
eigenvalues EBANDS = -2646.46490479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.71023203 eV
energy without entropy = -294.70534797 energy(sigma->0) = -294.70860401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10226
total energy-change (2. order) : 0.3854121E+01 (-0.4578842E+00)
number of electron 674.0000011 magnetization 54.6012231
augmentation part 200.6475063 magnetization 41.3315747
Broyden mixing:
rms(total) = 0.26766E+01 rms(broyden)= 0.26766E+01
rms(prec ) = 0.28979E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6331
2.1749 0.7010 0.7010 0.4006 0.4006 0.1778 0.2761 0.2324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 360107.12284669
-Hartree energ DENC = -409810.27092867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.92604323
PAW double counting = 89905.42718788 -88305.95814169
entropy T*S EENTRO = 0.00341292
eigenvalues EBANDS = -2635.70976426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -290.85611102 eV
energy without entropy = -290.85952394 energy(sigma->0) = -290.85724866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10422
total energy-change (2. order) : 0.5874647E+01 (-0.3878119E+00)
number of electron 674.0000011 magnetization 52.9237586
augmentation part 200.9673287 magnetization 38.5150256
Broyden mixing:
rms(total) = 0.19997E+01 rms(broyden)= 0.19992E+01
rms(prec ) = 0.21271E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6515
2.1714 0.9047 0.9047 0.4441 0.4441 0.3238 0.2985 0.1771 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 360107.12284669
-Hartree energ DENC = -409747.49415633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.73405996
PAW double counting = 89693.73669076 -88091.36012124
entropy T*S EENTRO = -0.00019310
eigenvalues EBANDS = -2696.32382316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -284.98146354 eV
energy without entropy = -284.98127044 energy(sigma->0) = -284.98139917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11071
total energy-change (2. order) :-0.1705036E+01 (-0.3667693E+00)
number of electron 674.0000011 magnetization 52.7352249
augmentation part 202.1684921 magnetization 38.6398204
Broyden mixing:
rms(total) = 0.26762E+01 rms(broyden)= 0.26734E+01
rms(prec ) = 0.29308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6002
2.1973 0.8703 0.8703 0.4219 0.4219 0.3820 0.2476 0.1795 0.2057 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 360107.12284669
-Hartree energ DENC = -409706.99864524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68749251
PAW double counting = 89620.24417487 -88014.55803611
entropy T*S EENTRO = 0.01046741
eigenvalues EBANDS = -2739.79803280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -286.68649979 eV
energy without entropy = -286.69696720 energy(sigma->0) = -286.68998893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10513
total energy-change (2. order) :-0.8752618E+00 (-0.2042430E+00)
number of electron 674.0000011 magnetization 50.6601959
augmentation part 200.7361773 magnetization 36.8706596
Broyden mixing:
rms(total) = 0.16746E+01 rms(broyden)= 0.16723E+01
rms(prec ) = 0.17756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6212
2.2353 1.0528 1.0528 0.4952 0.4952 0.4070 0.2944 0.2944 0.1769 0.1954
0.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 360107.12284669
-Hartree energ DENC = -409776.91361998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24183655
PAW double counting = 89803.14080152 -88197.58797932
entropy T*S EENTRO = 0.00196473
eigenvalues EBANDS = -2670.17084468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -287.56176161 eV
energy without entropy = -287.56372634 energy(sigma->0) = -287.56241652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11766
total energy-change (2. order) :-0.2656615E+01 (-0.1857423E+00)
number of electron 674.0000011 magnetization 49.1236713
augmentation part 201.6468141 magnetization 34.6219468
Broyden mixing:
rms(total) = 0.21686E+01 rms(broyden)= 0.21663E+01
rms(prec ) = 0.23068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5923
2.2172 1.0988 1.0988 0.5015 0.5015 0.4117 0.3056 0.3056 0.2121 0.1779
0.1858 0.0911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 360107.12284669
-Hartree energ DENC = -409694.18070596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.70286081
PAW double counting = 89888.35331602 -88281.04899105
entropy T*S EENTRO = 0.00700059
eigenvalues EBANDS = -2754.77793655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -290.21837657 eV
energy without entropy = -290.22537716 energy(sigma->0) = -290.22071010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------