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 2024.07.28 04:22:33
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 = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
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 0.672 0.663 0.965- 10 2.75 11 2.85 7 2.91 5 2.93 3 2.94 2 2.97
2 0.403 0.929 0.960- 11 2.89 15 2.90 3 2.91 4 2.93 8 2.95 1 2.97
3 0.404 0.666 0.963- 12 2.79 14 2.86 2 2.91 1 2.94 4 2.96 7 2.98
4 0.147 0.930 0.985- 6 2.63 9 2.69 8 2.83 12 2.90 2 2.93 3 2.96
5 0.928 0.405 0.987- 8 2.47 16 2.62 6 2.68 10 2.72 7 2.87 1 2.93
6 0.917 0.171 0.995- 4 2.63 8 2.67 5 2.68 7 2.70 9 2.83 13 2.85 24 2.92
7 0.673 0.401 0.975- 13 2.65 6 2.70 5 2.87 1 2.91 14 2.91 3 2.98
8 0.150 0.183 0.992- 5 2.47 16 2.59 6 2.67 15 2.72 4 2.83 2 2.95 22 3.03 24 3.04
9 0.908 0.927 0.972- 4 2.69 13 2.71 11 2.72 6 2.83 12 2.87 10 2.97
10 0.918 0.655 0.984- 12 2.71 16 2.71 5 2.72 1 2.75 11 2.90 9 2.97
11 0.665 0.922 0.974- 9 2.72 13 2.73 1 2.85 2 2.89 10 2.90 15 2.96
12 0.159 0.663 0.980- 10 2.71 14 2.78 3 2.79 16 2.81 9 2.87 4 2.90
13 0.663 0.168 0.982- 7 2.65 9 2.71 11 2.73 14 2.77 6 2.85 15 2.90
14 0.407 0.410 0.977- 15 2.65 13 2.77 16 2.78 12 2.78 3 2.86 7 2.91
15 0.398 0.179 0.993- 16 2.60 14 2.65 8 2.72 13 2.90 2 2.90 11 2.96 22 2.98
16 0.160 0.411 0.996- 8 2.59 15 2.60 5 2.62 10 2.71 14 2.78 12 2.81 22 2.91 20 3.04
17 0.755 0.751 0.105- 40 2.01 36 2.20 38 2.36 28 2.62 30 2.75 20 2.87 18 2.95 19 2.97
21 3.00
18 0.758 0.484 0.102- 44 2.09 36 2.15 24 2.70 41 2.72 29 2.75 20 2.77 25 2.93 17 2.95
19 2.97
19 0.495 0.745 0.123- 38 1.89 41 1.98 45 2.14 25 2.88 26 2.93 17 2.97 18 2.97
20 0.002 0.489 0.086- 34 2.40 35 2.44 22 2.61 27 2.62 36 2.66 28 2.77 18 2.77 24 2.77
17 2.87 16 3.04
21 0.489 0.026 0.101- 37 2.00 39 2.23 31 2.43 38 2.50 30 2.64 22 2.73 17 3.00 23 3.05
22 0.238 0.256 0.081- 35 2.58 20 2.61 27 2.62 33 2.65 39 2.65 31 2.69 21 2.73 23 2.77
24 2.78 16 2.91 15 2.98 8 3.03
23 0.215 0.023 0.099- 46 2.06 39 2.25 24 2.50 32 2.52 22 2.77 26 2.91 21 3.05 45 3.08
24 0.994 0.243 0.083- 23 2.50 35 2.54 46 2.57 32 2.58 44 2.68 18 2.70 29 2.73 20 2.77
22 2.78 6 2.92 8 3.04
25 0.494 0.487 0.113- 42 1.95 43 2.18 41 2.27 31 2.82 29 2.85 19 2.88 27 2.89 18 2.93
26 2.95
26 0.229 0.754 0.109- 47 2.00 43 2.34 45 2.46 28 2.68 32 2.77 23 2.91 27 2.92 19 2.93
25 2.95
27 0.237 0.491 0.091- 34 2.37 33 2.39 22 2.62 20 2.62 28 2.72 43 2.73 31 2.74 25 2.89
26 2.92
28 0.996 0.739 0.098- 34 2.20 40 2.31 47 2.33 17 2.62 26 2.68 27 2.72 20 2.77 30 2.94
32 3.02
29 0.751 0.240 0.094- 48 2.28 44 2.38 42 2.58 32 2.61 30 2.67 24 2.73 18 2.75 25 2.85
31 2.93
30 0.736 0.009 0.101- 37 2.17 48 2.17 40 2.30 21 2.64 29 2.67 31 2.72 17 2.75 32 2.89
28 2.94
31 0.485 0.244 0.090- 21 2.43 37 2.43 33 2.48 42 2.58 22 2.69 30 2.72 27 2.74 25 2.82
29 2.93
32 0.994 0.013 0.095- 46 2.21 48 2.39 23 2.52 47 2.53 24 2.58 29 2.61 26 2.77 30 2.89
28 3.02
33 0.321 0.335 0.155- 27 2.39 31 2.48 22 2.65 51 2.71 42 2.72 34 2.73 43 2.75 35 2.79
39 2.80 37 2.82 50 2.87 49 2.89
34 0.070 0.576 0.151- 28 2.20 27 2.37 20 2.40 51 2.69 35 2.73 33 2.73 40 2.76 36 2.76
47 2.81 53 2.86 55 2.91 43 2.91
35 0.072 0.329 0.151- 20 2.44 24 2.54 51 2.56 22 2.58 34 2.73 39 2.74 46 2.74 44 2.76
33 2.79 36 2.80 57 2.85 58 2.88
36 0.818 0.581 0.155- 18 2.15 17 2.20 20 2.66 44 2.71 34 2.76 38 2.77 58 2.78 40 2.80
64 2.80 35 2.80 55 2.81 41 2.89
37 0.572 0.079 0.153- 21 2.00 30 2.17 31 2.43 38 2.74 39 2.77 48 2.79 40 2.79 33 2.82
42 2.82 50 2.84 56 2.89 52 3.01
38 0.572 0.832 0.159- 19 1.89 17 2.36 21 2.50 56 2.73 37 2.74 64 2.75 36 2.77 61 2.77
41 2.79 39 2.79 40 2.80 45 2.82
39 0.320 0.083 0.153- 21 2.23 23 2.25 22 2.65 46 2.72 35 2.74 37 2.77 38 2.79 33 2.80
57 2.84 50 2.87 61 2.92 45 3.12
40 0.825 0.829 0.154- 17 2.01 30 2.30 28 2.31 34 2.76 47 2.78 37 2.79 36 2.80 38 2.80
54 2.81 55 2.83 48 2.83 56 2.90
41 0.555 0.591 0.168- 19 1.98 25 2.27 45 2.36 64 2.53 60 2.59 43 2.59 18 2.72 42 2.78
38 2.79 36 2.89 44 2.91
42 0.565 0.337 0.158- 25 1.95 31 2.58 29 2.58 43 2.65 33 2.72 41 2.78 48 2.80 37 2.82
44 2.82 60 2.87 49 2.91 52 3.02
43 0.329 0.578 0.164- 25 2.18 67 2.20 26 2.34 45 2.53 41 2.59 42 2.65 27 2.73 33 2.75
47 2.76 53 2.80 34 2.91 49 3.02
44 0.820 0.335 0.155- 18 2.09 29 2.38 24 2.68 36 2.71 48 2.75 35 2.76 58 2.82 42 2.82
46 2.84 59 2.86 60 2.88 41 2.91
45 0.339 0.799 0.175- 19 2.14 41 2.36 67 2.40 61 2.43 26 2.46 63 2.51 43 2.53 47 2.81
38 2.82 23 3.08 46 3.08 39 3.12
46 0.077 0.079 0.153- 23 2.06 32 2.21 24 2.57 39 2.72 35 2.74 48 2.81 47 2.82 44 2.84
59 2.86 63 2.86 57 2.86 45 3.08
47 0.079 0.824 0.156- 26 2.00 28 2.33 32 2.53 43 2.76 40 2.78 63 2.80 34 2.81 53 2.81
45 2.81 46 2.82 54 2.87 48 2.89
48 0.820 0.087 0.154- 30 2.17 29 2.28 32 2.39 44 2.75 37 2.79 42 2.80 46 2.81 40 2.83
59 2.87 47 2.89 54 2.92 52 2.95
49 0.415 0.376 0.243- 68 2.06 50 2.44 52 2.64 67 2.78 62 2.86 33 2.89 42 2.91 60 2.96
51 2.98 43 3.02
50 0.411 0.159 0.235- 49 2.44 56 2.71 52 2.78 57 2.79 61 2.82 37 2.84 39 2.87 33 2.87
51 2.94
51 0.135 0.410 0.225- 72 1.74 58 2.51 35 2.56 57 2.58 34 2.69 33 2.71 55 2.72 53 2.79
50 2.94 49 2.98
52 0.665 0.151 0.241- 71 1.87 49 2.64 54 2.64 56 2.71 50 2.78 59 2.84 48 2.95 60 2.97
37 3.01 42 3.02
53 0.136 0.660 0.236- 67 2.01 55 2.58 54 2.70 51 2.79 43 2.80 47 2.81 62 2.81 34 2.86
63 2.94
54 0.900 0.911 0.235- 52 2.64 53 2.70 56 2.73 55 2.73 40 2.81 63 2.85 59 2.87 47 2.87
48 2.92
55 0.902 0.664 0.234- 53 2.58 58 2.70 51 2.72 54 2.73 56 2.76 64 2.76 36 2.81 40 2.83
34 2.91
56 0.653 0.913 0.236- 50 2.71 52 2.71 38 2.73 54 2.73 55 2.76 64 2.80 61 2.82 37 2.89
40 2.90
57 0.154 0.170 0.234- 51 2.58 59 2.70 58 2.75 50 2.79 61 2.80 63 2.81 39 2.84 35 2.85
46 2.86
58 0.907 0.418 0.234- 51 2.51 55 2.70 64 2.75 57 2.75 60 2.76 36 2.78 59 2.79 44 2.82
35 2.88
59 0.914 0.162 0.235- 71 1.62 63 2.69 57 2.70 58 2.79 52 2.84 46 2.86 44 2.86 54 2.87
48 2.87 60 2.89
60 0.655 0.424 0.237- 68 2.07 41 2.59 64 2.62 58 2.76 42 2.87 44 2.88 59 2.89 49 2.96
52 2.97 62 3.05
61 0.400 0.910 0.236- 45 2.43 63 2.70 38 2.77 64 2.79 57 2.80 56 2.82 50 2.82 39 2.92
62 0.375 0.634 0.279- 67 1.43 68 2.08 70 2.35 53 2.81 49 2.86 60 3.05
63 0.154 0.916 0.235- 67 2.49 45 2.51 59 2.69 61 2.70 47 2.80 57 2.81 54 2.85 46 2.86
53 2.94
64 0.654 0.660 0.234- 41 2.53 60 2.62 58 2.75 38 2.75 55 2.76 61 2.79 56 2.80 36 2.80
65 0.513 0.533 0.410-
66 0.716 0.181 0.432-
67 0.317 0.660 0.234- 62 1.43 53 2.01 43 2.20 45 2.40 63 2.49 49 2.78
68 0.525 0.426 0.289- 49 2.06 60 2.07 62 2.08
69 0.560 0.846 0.279-
70 0.503 0.690 0.330- 62 2.35
71 0.800 0.173 0.272- 59 1.62 52 1.87
72 0.170 0.345 0.281- 51 1.74
73 0.131 0.471 0.338-
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 : 3092.6663
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 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.671615410 0.662944650 0.964637920
0.403093010 0.929463670 0.960343270
0.404422030 0.666378850 0.963283380
0.146770510 0.930310620 0.984983220
0.928345620 0.405435460 0.987240480
0.916585330 0.170672730 0.995289720
0.673390670 0.401385210 0.974783270
0.150377410 0.183175710 0.991755690
0.907783490 0.926994560 0.972374600
0.918452960 0.655402040 0.984041560
0.664708420 0.921884350 0.974043780
0.159183550 0.662588410 0.980441700
0.663121400 0.168041210 0.981586400
0.406729100 0.409502620 0.976803670
0.397774190 0.179391760 0.993289760
0.160303260 0.411428930 0.995690810
0.755448350 0.751091790 0.104928420
0.758279640 0.483565770 0.102203660
0.494834460 0.745276010 0.122887530
0.001675440 0.489211360 0.086134820
0.488984530 0.025677780 0.101211790
0.238335340 0.255584500 0.081438700
0.215227370 0.022542450 0.098917260
0.993993130 0.243241100 0.082618200
0.493757100 0.487138170 0.112527860
0.228712600 0.754447030 0.108559650
0.236927060 0.491040860 0.091096900
0.996331080 0.739367360 0.097955530
0.750931830 0.240253050 0.093561600
0.735506200 0.008690250 0.101466560
0.485254690 0.244282970 0.089557410
0.993636020 0.012617660 0.095154290
0.320586100 0.335354960 0.155090010
0.069650050 0.576274580 0.150983920
0.072285970 0.328822350 0.151151770
0.818412550 0.580617700 0.154589650
0.572269640 0.079176080 0.153003960
0.571806340 0.832388870 0.158788720
0.320245130 0.083261890 0.152846250
0.825417990 0.829311210 0.153815670
0.555456310 0.590649860 0.167651600
0.564906140 0.336870190 0.157501730
0.328822940 0.577793670 0.164004850
0.820478540 0.334821260 0.154681600
0.339302500 0.799223950 0.174865730
0.076776160 0.079129040 0.152669210
0.078630650 0.824396420 0.156215130
0.819581610 0.087190580 0.153540750
0.415164450 0.375619170 0.243347180
0.410903900 0.158943910 0.234807890
0.135468530 0.410233980 0.225082700
0.664839010 0.151061000 0.241202830
0.135858550 0.660466050 0.235875190
0.900043000 0.910833050 0.235470740
0.901801090 0.663826850 0.234182520
0.652929450 0.913020330 0.235873110
0.154418610 0.169612490 0.233792870
0.906724160 0.417808810 0.233843950
0.914326880 0.162108000 0.234983190
0.654718700 0.423812850 0.237294180
0.400169160 0.910264610 0.235522630
0.374998370 0.633537860 0.279266640
0.153989460 0.916196330 0.234921070
0.654282560 0.660278740 0.234252960
0.513079460 0.532597500 0.409737440
0.716015030 0.180743380 0.432226180
0.317083350 0.659573740 0.233874360
0.525327150 0.425967260 0.289014980
0.559800790 0.845717000 0.278505720
0.503102450 0.690433290 0.330268920
0.800482360 0.172948560 0.272239630
0.170432400 0.345199740 0.281125160
0.130520300 0.471182540 0.338237490
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 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
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 = 0.1000 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 = 0.63E+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 = 0.985183 1.861727 13.205630 0.970586
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 = T correct potential (dipole corrections)
IDIPOL = 3 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 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552
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)
0.67161541 0.66294465 0.96463792
0.40309301 0.92946367 0.96034327
0.40442203 0.66637885 0.96328338
0.14677051 0.93031062 0.98498322
0.92834562 0.40543546 0.98724048
0.91658533 0.17067273 0.99528972
0.67339067 0.40138521 0.97478327
0.15037741 0.18317571 0.99175569
0.90778349 0.92699456 0.97237460
0.91845296 0.65540204 0.98404156
0.66470842 0.92188435 0.97404378
0.15918355 0.66258841 0.98044170
0.66312140 0.16804121 0.98158640
0.40672910 0.40950262 0.97680367
0.39777419 0.17939176 0.99328976
0.16030326 0.41142893 0.99569081
0.75544835 0.75109179 0.10492842
0.75827964 0.48356577 0.10220366
0.49483446 0.74527601 0.12288753
0.00167544 0.48921136 0.08613482
0.48898453 0.02567778 0.10121179
0.23833534 0.25558450 0.08143870
0.21522737 0.02254245 0.09891726
0.99399313 0.24324110 0.08261820
0.49375710 0.48713817 0.11252786
0.22871260 0.75444703 0.10855965
0.23692706 0.49104086 0.09109690
0.99633108 0.73936736 0.09795553
0.75093183 0.24025305 0.09356160
0.73550620 0.00869025 0.10146656
0.48525469 0.24428297 0.08955741
0.99363602 0.01261766 0.09515429
0.32058610 0.33535496 0.15509001
0.06965005 0.57627458 0.15098392
0.07228597 0.32882235 0.15115177
0.81841255 0.58061770 0.15458965
0.57226964 0.07917608 0.15300396
0.57180634 0.83238887 0.15878872
0.32024513 0.08326189 0.15284625
0.82541799 0.82931121 0.15381567
0.55545631 0.59064986 0.16765160
0.56490614 0.33687019 0.15750173
0.32882294 0.57779367 0.16400485
0.82047854 0.33482126 0.15468160
0.33930250 0.79922395 0.17486573
0.07677616 0.07912904 0.15266921
0.07863065 0.82439642 0.15621513
0.81958161 0.08719058 0.15354075
0.41516445 0.37561917 0.24334718
0.41090390 0.15894391 0.23480789
0.13546853 0.41023398 0.22508270
0.66483901 0.15106100 0.24120283
0.13585855 0.66046605 0.23587519
0.90004300 0.91083305 0.23547074
0.90180109 0.66382685 0.23418252
0.65292945 0.91302033 0.23587311
0.15441861 0.16961249 0.23379287
0.90672416 0.41780881 0.23384395
0.91432688 0.16210800 0.23498319
0.65471870 0.42381285 0.23729418
0.40016916 0.91026461 0.23552263
0.37499837 0.63353786 0.27926664
0.15398946 0.91619633 0.23492107
0.65428256 0.66027874 0.23425296
0.51307946 0.53259750 0.40973744
0.71601503 0.18074338 0.43222618
0.31708335 0.65957374 0.23387436
0.52532715 0.42596726 0.28901498
0.55980079 0.84571700 0.27850572
0.50310245 0.69043329 0.33026892
0.80048236 0.17294856 0.27223963
0.17043240 0.34519974 0.28112516
0.13052030 0.47118254 0.33823749
position of ions in cartesian coordinates (Angst):
11.12113341 6.36528762 28.02505635
9.62148727 8.92427986 27.90028642
8.17782444 6.39826122 27.98570370
6.78436037 8.93241189 28.61613635
12.53998626 3.89280359 28.68171519
11.10820564 1.63872054 28.91556501
9.69087386 3.85391497 28.31980322
2.68264470 1.75876837 28.81289293
15.20325277 8.90057261 28.24982555
13.81598456 6.29286697 28.58877886
12.47997558 8.85150674 28.29831925
5.43787782 6.36186717 28.48419425
8.28348870 1.61345390 28.51745054
6.77942216 3.93185458 28.37850071
5.40453192 1.72243663 28.85746136
4.05800192 3.95035011 28.92721765
12.53922009 7.21163565 3.04842348
11.08759321 4.64297466 2.96926263
9.61758047 7.15579522 3.57017891
2.73049415 4.69718100 2.50242411
5.56366608 0.24654616 2.94044642
4.05921998 2.45400405 2.36599050
2.51116727 0.21644217 2.87378479
12.36869731 2.33548843 2.40025782
8.17466168 4.67727519 3.26920553
6.71795311 7.24385111 3.15391946
5.34884708 4.71474701 2.64658449
15.14486904 7.09906310 2.84584422
9.65733688 2.30679856 2.71818996
8.20265766 0.08343976 2.94784810
6.73414065 2.34549199 2.60185859
11.08628856 0.12114893 2.76446145
5.41332949 3.21992307 4.50573856
3.96675246 5.53312173 4.38644675
2.62423758 3.15719998 4.39132319
12.29228329 5.57482236 4.49120189
6.78360491 0.76021207 4.44513378
10.95386579 7.99221258 4.61319500
4.01208386 0.79944212 4.44055192
13.74857194 7.96266231 4.46871591
9.43252653 5.67114651 4.87068302
8.13048094 3.23447161 4.57580484
6.84859737 5.54770733 4.76473614
10.95262844 3.21479873 4.49387326
8.19227089 7.67377837 5.08027088
1.28985749 0.75976041 4.43540848
5.44177049 7.91547277 4.53842600
9.56995597 0.83716358 4.46072882
6.68511283 3.60652138 7.06982205
5.43674807 1.52610584 6.82173509
3.77603760 3.93887676 6.53919488
8.20840272 1.45041779 7.00752351
5.16751068 6.34148925 6.85274273
15.02784421 8.74539728 6.84099248
13.67806946 6.37375810 6.80356659
12.30024607 8.76639853 6.85268230
2.65226204 1.62854061 6.79224631
12.36886234 4.01160677 6.79373031
11.03568828 1.55648597 6.82682798
9.60818610 4.06925478 6.89396781
9.48264181 8.73993938 6.84250001
7.66955488 6.08293724 8.11336892
6.78615429 8.79689301 6.82502324
10.91418750 6.33969079 6.80561304
8.64088828 5.11375463 11.90386010
8.94032893 1.73541426 12.55721219
7.17178544 6.33292170 6.79461380
8.18557779 4.08994043 8.39658170
10.89464528 8.12018311 8.09126236
9.40522897 6.62922081 9.59510807
9.83359957 1.66057201 7.90921735
3.80316447 3.31444809 8.16736341
4.05904237 4.52407662 9.82661424
--------------------------------------------------------------------------------------------------------
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 4951 (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 : 8992
total energy-change (2. order) : 0.4351778E+04 (-0.2548373E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000213 electrons x Angstroem
Tr[quadrupol] -13991.195513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004152 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64802816
Ewald energy TEWEN = 343729.99182461
-Hartree energ DENC = -393961.17050903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70976294
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00061778
eigenvalues EBANDS = 2330.79555519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4351.77783668 eV
energy without entropy = 4351.77721889 energy(sigma->0) = 4351.77763075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4352167E+04 (-0.3971138E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000213 electrons x Angstroem
Tr[quadrupol] -13991.195513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004152 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64802816
Ewald energy TEWEN = 343729.99182461
-Hartree energ DENC = -393961.17050903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70976294
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00756488
eigenvalues EBANDS = -2021.37877950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.38955091 eV
energy without entropy = -0.39711579 energy(sigma->0) = -0.39207254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10424
total energy-change (2. order) :-0.3310758E+03 (-0.3099910E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000213 electrons x Angstroem
Tr[quadrupol] -13991.195513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004152 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64802816
Ewald energy TEWEN = 343729.99182461
-Hartree energ DENC = -393961.17050903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70976294
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00249153
eigenvalues EBANDS = -2352.44456659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.46539442 eV
energy without entropy = -331.46290288 energy(sigma->0) = -331.46456391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10736
total energy-change (2. order) :-0.8837237E+01 (-0.8737457E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000213 electrons x Angstroem
Tr[quadrupol] -13991.195513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004152 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64802816
Ewald energy TEWEN = 343729.99182461
-Hartree energ DENC = -393961.17050903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70976294
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00145977
eigenvalues EBANDS = -2361.28283533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.30263140 eV
energy without entropy = -340.30117162 energy(sigma->0) = -340.30214480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10496
total energy-change (2. order) :-0.2718568E+00 (-0.2710913E+00)
number of electron 674.0000010 magnetization 69.4477091
augmentation part 187.6679971 magnetization 55.2137450
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000213 electrons x Angstroem
Tr[quadrupol] -13991.195513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15471E+02 rms(broyden)= 0.15471E+02
rms(prec ) = 0.15615E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64802816
Ewald energy TEWEN = 343729.99182461
-Hartree energ DENC = -393961.17050903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70976294
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00146573
eigenvalues EBANDS = -2361.55468615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.57448818 eV
energy without entropy = -340.57302245 energy(sigma->0) = -340.57399960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9581
total energy-change (2. order) :-0.1516024E+03 (-0.1544191E+02)
number of electron 674.0000010 magnetization 69.4639428
augmentation part 196.8990200 magnetization 55.2047243
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.169570 electrons x Angstroem
Tr[quadrupol] -13943.444352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.040018 eV
added-field ion interaction -26.333690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21611E+02 rms(broyden)= 0.21610E+02
rms(prec ) = 0.24044E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0463
0.0463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.27847188
Ewald energy TEWEN = 343729.99182461
-Hartree energ DENC = -392235.21380479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 390.70252302
PAW double counting = 54424.62685717 -52732.34436277
entropy T*S EENTRO = 0.00479347
eigenvalues EBANDS = -4116.17382268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.17688678 eV
energy without entropy = -492.18168025 energy(sigma->0) = -492.17848461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10459
total energy-change (2. order) :-0.1774728E+02 (-0.2501577E+01)
number of electron 674.0000010 magnetization 68.1838430
augmentation part 196.8538336 magnetization 53.9313376
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -1.299739 electrons x Angstroem
Tr[quadrupol] -13942.760178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049421 eV
added-field ion interaction -25.386614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22408E+02 rms(broyden)= 0.22408E+02
rms(prec ) = 0.24980E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1302
0.1302 0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.21614432
Ewald energy TEWEN = 343729.99182461
-Hartree energ DENC = -392214.76169592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 389.84937900
PAW double counting = 54387.37616458 -52694.50830453
entropy T*S EENTRO = 0.00168189
eigenvalues EBANDS = -4155.03999198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -509.92416472 eV
energy without entropy = -509.92584661 energy(sigma->0) = -509.92472535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12413
total energy-change (2. order) :-0.2269422E+03 (-0.2474207E+02)
number of electron 674.0000010 magnetization 66.9804448
augmentation part 191.0331986 magnetization 47.7486678
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -6.289230 electrons x Angstroem
Tr[quadrupol] -13977.450862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.157173 eV
added-field ion interaction 8.511115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27131E+02 rms(broyden)= 0.27131E+02
rms(prec ) = 0.31796E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5024
0.0880 0.7096 0.7096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.00612289
Ewald energy TEWEN = 343729.99182461
-Hartree energ DENC = -392954.50465644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 395.03803947
PAW double counting = 57452.45695007 -55768.89515958
entropy T*S EENTRO = -0.00643326
eigenvalues EBANDS = -3670.90367979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -736.86635872 eV
energy without entropy = -736.85992546 energy(sigma->0) = -736.86421430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14068
total energy-change (2. order) : 0.8018223E+02 (-0.4906329E+02)
number of electron 674.0000010 magnetization 64.5289383
augmentation part 201.4626834 magnetization 53.4940650
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 8.283488 electrons x Angstroem
Tr[quadrupol] -13937.183067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2.007381 eV
added-field ion interaction 38.219709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23774E+02 rms(broyden)= 0.23773E+02
rms(prec ) = 0.26273E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4868
1.2032 0.4527 0.0845 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.86450866
Ewald energy TEWEN = 343729.99182461
-Hartree energ DENC = -392161.23910392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 413.22532693
PAW double counting = 60687.59901126 -59023.04288298
entropy T*S EENTRO = 0.00486820
eigenvalues EBANDS = -4412.03831974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.68413366 eV
energy without entropy = -656.68900186 energy(sigma->0) = -656.68575639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11980
total energy-change (2. order) : 0.1437894E+03 (-0.2976177E+02)
number of electron 674.0000010 magnetization 63.5021065
augmentation part 200.2456531 magnetization 51.5098747
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.214323 electrons x Angstroem
Tr[quadrupol] -13941.197087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001344 eV
added-field ion interaction 2.267802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21661E+02 rms(broyden)= 0.21660E+02
rms(prec ) = 0.22928E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4569
1.3361 0.3061 0.3061 0.0825 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.91863814
Ewald energy TEWEN = 343729.99182461
-Hartree energ DENC = -392414.30069970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.98788601
PAW double counting = 66348.96160092 -64716.69368163
entropy T*S EENTRO = -0.00482872
eigenvalues EBANDS = -3950.70606439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -512.89469144 eV
energy without entropy = -512.88986273 energy(sigma->0) = -512.89308187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10680
total energy-change (2. order) : 0.2281459E+03 (-0.1693513E+02)
number of electron 674.0000011 magnetization 62.7165624
augmentation part 207.9836862 magnetization 49.6203597
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 2.395248 electrons x Angstroem
Tr[quadrupol] -13940.931004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.167843 eV
added-field ion interaction 39.637659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16578E+02 rms(broyden)= 0.16577E+02
rms(prec ) = 0.16922E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4589
1.1286 0.6759 0.3495 0.3495 0.0829 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.12199598
Ewald energy TEWEN = 343729.99182461
-Hartree energ DENC = -392262.42488348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 416.68058497
PAW double counting = 67589.07769545 -65964.02854579
entropy T*S EENTRO = -0.00261626
eigenvalues EBANDS = -3906.11549855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -284.74880974 eV
energy without entropy = -284.74619348 energy(sigma->0) = -284.74793766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10509
total energy-change (2. order) :-0.2005042E+02 (-0.9908116E+01)
number of electron 674.0000010 magnetization 61.5212458
augmentation part 203.8149620 magnetization 45.1368917
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.015132 electrons x Angstroem
Tr[quadrupol] -13953.025683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.340708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17786E+02 rms(broyden)= 0.17785E+02
rms(prec ) = 0.18787E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4682
1.4007 0.6178 0.3855 0.3855 0.0828 0.2026 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.31146507
Ewald energy TEWEN = 343729.99182461
-Hartree energ DENC = -392543.01692885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.06766744
PAW double counting = 67460.19981266 -65823.33282078
entropy T*S EENTRO = 0.00059710
eigenvalues EBANDS = -3614.97148115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -304.79923058 eV
energy without entropy = -304.79982768 energy(sigma->0) = -304.79942961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10193
total energy-change (2. order) : 0.4648660E+02 (-0.4410849E+01)
number of electron 674.0000010 magnetization 60.7524777
augmentation part 202.5129476 magnetization 44.6415920
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 1.314428 electrons x Angstroem
Tr[quadrupol] -13954.974938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.050545 eV
added-field ion interaction 9.986482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14807E+02 rms(broyden)= 0.14807E+02
rms(prec ) = 0.15093E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4685
1.6240 0.5044 0.5044 0.3113 0.3113 0.0828 0.2466 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.58811724
Ewald energy TEWEN = 343729.99182461
-Hartree energ DENC = -392698.38640546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.36685782
PAW double counting = 68743.02672762 -67106.14524328
entropy T*S EENTRO = -0.00168797
eigenvalues EBANDS = -3428.70345729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.31263339 eV
energy without entropy = -258.31094543 energy(sigma->0) = -258.31207074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9783
total energy-change (2. order) : 0.1634993E+02 (-0.1629312E+01)
number of electron 674.0000010 magnetization 60.1659701
augmentation part 202.7010997 magnetization 43.7546829
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 1.239402 electrons x Angstroem
Tr[quadrupol] -13955.649670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.044939 eV
added-field ion interaction 16.812287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13087E+02 rms(broyden)= 0.13087E+02
rms(prec ) = 0.13328E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4658
1.6693 0.5796 0.5796 0.3203 0.3203 0.0828 0.2677 0.1864 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.41952751
Ewald energy TEWEN = 343729.99182461
-Hartree energ DENC = -392721.39134399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 420.98454044
PAW double counting = 69466.82944134 -67835.19712446
entropy T*S EENTRO = -0.00252176
eigenvalues EBANDS = -3392.54768390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -241.96270691 eV
energy without entropy = -241.96018515 energy(sigma->0) = -241.96186633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9945
total energy-change (2. order) : 0.4441925E+01 (-0.7692727E+00)
number of electron 674.0000010 magnetization 59.9426514
augmentation part 203.9695237 magnetization 43.5876627
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 1.194530 electrons x Angstroem
Tr[quadrupol] -13955.434881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.041744 eV
added-field ion interaction 19.767635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12533E+02 rms(broyden)= 0.12532E+02
rms(prec ) = 0.12804E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4435
1.6554 0.5919 0.5919 0.3110 0.3110 0.3468 0.0828 0.1970 0.1970 0.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.37807138
Ewald energy TEWEN = 343729.99182461
-Hartree energ DENC = -392711.94686075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.94634214
PAW double counting = 69644.38551019 -68016.08556154
entropy T*S EENTRO = 0.00206772
eigenvalues EBANDS = -3396.14280872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.52078165 eV
energy without entropy = -237.52284937 energy(sigma->0) = -237.52147089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10507
total energy-change (2. order) :-0.1949176E+01 (-0.3242893E+00)
number of electron 674.0000010 magnetization 58.9605080
augmentation part 203.9109737 magnetization 42.3615751
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 1.004588 electrons x Angstroem
Tr[quadrupol] -13956.314876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029524 eV
added-field ion interaction 19.621690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12334E+02 rms(broyden)= 0.12334E+02
rms(prec ) = 0.12622E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4538
1.6979 0.7110 0.7110 0.4705 0.3120 0.3120 0.2205 0.2205 0.1553 0.0828
0.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.24434609
Ewald energy TEWEN = 343729.99182461
-Hartree energ DENC = -392736.70554002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.16049986
PAW double counting = 69653.90338358 -68025.64770148
entropy T*S EENTRO = 0.00209317
eigenvalues EBANDS = -3372.36949660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239.46995747 eV
energy without entropy = -239.47205064 energy(sigma->0) = -239.47065520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
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| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR in EDDIAG: call to ZHEEV/ZHEEVX/DSYEV/DSYEVX failed! error |
| code was 1 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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