vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.08.29 14:29:54
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.015
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 100
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 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| 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 H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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
-----------------------------------------------------------------------------
| |
| ----> 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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (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 0.661 0.659 0.003- 11 2.77 10 2.77 2 2.77 5 2.77 3 2.77 7 2.77 17 2.80 18 2.80
19 2.81
2 0.411 0.909 0.003- 4 2.77 3 2.77 1 2.77 8 2.77 15 2.77 11 2.78 21 2.79 23 2.80
19 2.81
3 0.411 0.659 0.003- 2 2.77 4 2.77 12 2.77 7 2.77 1 2.77 14 2.77 19 2.79 26 2.80
25 2.81
4 0.161 0.909 0.003- 2 2.77 3 2.77 12 2.77 8 2.77 9 2.77 6 2.78 32 2.79 23 2.79
26 2.82
5 0.911 0.409 0.002- 10 2.77 6 2.77 1 2.77 16 2.77 7 2.77 8 2.77 24 2.80 20 2.80
18 2.81
6 0.911 0.159 0.002- 8 2.77 13 2.77 5 2.77 7 2.77 9 2.77 4 2.78 24 2.79 32 2.80
29 2.82
7 0.661 0.409 0.003- 14 2.77 3 2.77 6 2.77 1 2.77 5 2.77 13 2.77 18 2.79 29 2.80
25 2.81
8 0.161 0.159 0.002- 6 2.77 4 2.77 2 2.77 16 2.77 15 2.77 5 2.77 22 2.79 24 2.80
23 2.82
9 0.911 0.909 0.002- 13 2.77 11 2.77 12 2.77 10 2.77 6 2.77 4 2.77 32 2.80 30 2.80
28 2.80
10 0.911 0.659 0.002- 5 2.77 11 2.77 1 2.77 16 2.77 9 2.77 12 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.909 0.002- 10 2.77 1 2.77 9 2.77 15 2.77 13 2.77 2 2.78 21 2.79 17 2.80
30 2.80
12 0.161 0.659 0.003- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.78 28 2.79 27 2.79
26 2.81
13 0.661 0.159 0.003- 6 2.77 9 2.77 7 2.77 15 2.77 14 2.77 11 2.77 30 2.79 31 2.80
29 2.80
14 0.411 0.409 0.003- 7 2.77 3 2.77 12 2.77 13 2.77 16 2.77 15 2.77 31 2.79 27 2.79
25 2.81
15 0.411 0.159 0.002- 11 2.77 2 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.79 21 2.80
31 2.81
16 0.161 0.409 0.002- 10 2.77 5 2.77 8 2.77 14 2.77 12 2.77 15 2.77 22 2.79 20 2.80
27 2.81
17 0.744 0.742 0.082- 40 2.77 36 2.77 18 2.77 21 2.77 19 2.77 30 2.77 38 2.77 20 2.77
28 2.77 1 2.80 11 2.80 10 2.80
18 0.744 0.493 0.082- 36 2.76 19 2.76 44 2.77 17 2.77 20 2.77 24 2.77 25 2.77 29 2.77
41 2.79 7 2.79 1 2.80 5 2.81
19 0.495 0.742 0.082- 38 2.76 18 2.76 26 2.77 25 2.77 23 2.77 17 2.77 21 2.77 41 2.78
45 2.78 3 2.79 1 2.81 2 2.81
20 0.994 0.492 0.081- 35 2.76 24 2.77 36 2.77 34 2.77 18 2.77 17 2.77 28 2.77 22 2.77
27 2.78 16 2.80 10 2.80 5 2.80
21 0.494 0.992 0.081- 39 2.76 37 2.77 17 2.77 22 2.77 30 2.77 19 2.77 23 2.77 31 2.78
38 2.78 2 2.79 11 2.79 15 2.80
22 0.244 0.242 0.081- 33 2.76 35 2.77 39 2.77 21 2.77 31 2.77 24 2.77 20 2.77 27 2.78
23 2.78 8 2.79 16 2.79 15 2.79
23 0.244 0.991 0.082- 39 2.74 46 2.76 26 2.77 32 2.77 19 2.77 21 2.77 22 2.78 24 2.78
4 2.79 2 2.80 45 2.80 8 2.82
24 0.994 0.242 0.081- 35 2.75 20 2.77 32 2.77 18 2.77 22 2.77 44 2.77 29 2.78 23 2.78
46 2.78 6 2.79 8 2.80 5 2.80
25 0.494 0.492 0.083- 26 2.76 29 2.77 27 2.77 41 2.77 43 2.77 19 2.77 31 2.77 42 2.77
18 2.77 3 2.81 7 2.81 14 2.81
26 0.245 0.741 0.083- 47 2.75 25 2.76 27 2.77 23 2.77 19 2.77 45 2.77 43 2.77 28 2.78
32 2.78 3 2.80 12 2.81 4 2.82
27 0.245 0.492 0.082- 33 2.75 34 2.76 26 2.77 25 2.77 31 2.77 28 2.77 20 2.78 22 2.78
12 2.79 14 2.79 43 2.80 16 2.81
28 0.994 0.742 0.082- 34 2.76 40 2.76 30 2.77 32 2.77 27 2.77 20 2.77 17 2.77 26 2.78
47 2.78 12 2.79 9 2.80 10 2.80
29 0.744 0.243 0.082- 44 2.75 48 2.76 25 2.77 31 2.77 18 2.77 30 2.77 24 2.78 32 2.78
42 2.79 7 2.80 13 2.80 6 2.82
30 0.744 0.992 0.082- 37 2.76 40 2.76 48 2.77 28 2.77 17 2.77 32 2.77 21 2.77 29 2.77
31 2.77 13 2.79 9 2.80 11 2.80
31 0.494 0.242 0.082- 33 2.75 37 2.76 29 2.77 27 2.77 25 2.77 22 2.77 30 2.77 21 2.78
42 2.79 14 2.79 13 2.80 15 2.81
32 0.994 0.992 0.082- 46 2.76 48 2.77 23 2.77 30 2.77 24 2.77 47 2.77 28 2.77 29 2.78
26 2.78 4 2.79 9 2.80 6 2.80
33 0.327 0.325 0.159- 27 2.75 31 2.75 22 2.76 42 2.77 34 2.77 35 2.78 37 2.78 43 2.78
39 2.78 51 2.79 50 2.80 49 2.82
34 0.078 0.576 0.159- 27 2.76 28 2.76 40 2.77 20 2.77 33 2.77 47 2.77 51 2.77 36 2.78
43 2.78 35 2.79 53 2.80 55 2.81
35 0.077 0.324 0.159- 24 2.75 20 2.76 22 2.77 44 2.77 51 2.77 46 2.77 39 2.77 36 2.77
33 2.78 34 2.79 57 2.81 58 2.82
36 0.828 0.575 0.159- 18 2.76 17 2.77 44 2.77 20 2.77 41 2.77 38 2.77 35 2.77 34 2.78
40 2.78 55 2.80 58 2.81 64 2.81
37 0.578 0.075 0.159- 30 2.76 31 2.76 21 2.77 40 2.77 50 2.77 48 2.77 38 2.77 42 2.77
33 2.78 39 2.79 56 2.81 52 2.81
38 0.578 0.825 0.159- 19 2.76 39 2.77 41 2.77 37 2.77 17 2.77 45 2.77 36 2.77 40 2.78
21 2.78 56 2.80 61 2.81 64 2.81
39 0.327 0.074 0.159- 23 2.74 21 2.76 46 2.76 38 2.77 50 2.77 22 2.77 45 2.77 35 2.77
33 2.78 37 2.79 57 2.81 61 2.83
40 0.828 0.825 0.159- 28 2.76 30 2.76 17 2.77 34 2.77 37 2.77 47 2.77 48 2.77 38 2.78
36 2.78 55 2.80 56 2.80 54 2.80
41 0.577 0.575 0.160- 45 2.76 43 2.76 25 2.77 38 2.77 44 2.77 36 2.77 42 2.77 19 2.78
18 2.79 64 2.80 60 2.81 62 2.84
42 0.576 0.326 0.161- 43 2.76 33 2.77 25 2.77 41 2.77 37 2.77 44 2.78 48 2.78 29 2.79
31 2.79 49 2.79 52 2.79 60 2.80
43 0.329 0.575 0.161- 45 2.75 42 2.76 41 2.76 25 2.77 26 2.77 34 2.78 33 2.78 47 2.78
49 2.79 53 2.79 27 2.80 62 2.85
44 0.827 0.325 0.159- 29 2.75 18 2.77 48 2.77 35 2.77 36 2.77 41 2.77 24 2.77 46 2.78
42 2.78 58 2.80 59 2.81 60 2.81
45 0.329 0.823 0.161- 43 2.75 41 2.76 47 2.77 26 2.77 39 2.77 38 2.77 46 2.78 19 2.78
61 2.79 63 2.80 23 2.80 62 2.85
46 0.078 0.074 0.159- 47 2.75 23 2.76 32 2.76 39 2.76 48 2.77 35 2.77 44 2.78 45 2.78
24 2.78 57 2.79 59 2.80 63 2.84
47 0.078 0.826 0.160- 26 2.75 46 2.75 45 2.77 48 2.77 32 2.77 40 2.77 34 2.77 28 2.78
43 2.78 53 2.80 54 2.80 63 2.82
48 0.828 0.076 0.159- 29 2.76 44 2.77 46 2.77 30 2.77 32 2.77 37 2.77 47 2.77 40 2.77
42 2.78 59 2.80 52 2.81 54 2.81
49 0.409 0.408 0.239- 67 2.71 51 2.78 53 2.79 43 2.79 62 2.79 50 2.79 42 2.79 52 2.79
60 2.81 33 2.82
50 0.411 0.155 0.237- 61 2.74 56 2.76 57 2.77 39 2.77 37 2.77 52 2.79 49 2.79 33 2.80
51 2.81
51 0.158 0.408 0.237- 58 2.74 55 2.76 35 2.77 57 2.77 34 2.77 49 2.78 33 2.79 53 2.80
50 2.81
52 0.662 0.157 0.239- 54 2.76 56 2.76 59 2.77 60 2.78 50 2.79 49 2.79 42 2.79 48 2.81
37 2.81
53 0.159 0.660 0.239- 54 2.75 55 2.76 63 2.76 49 2.79 43 2.79 47 2.80 51 2.80 34 2.80
62 2.81
54 0.911 0.909 0.238- 53 2.75 52 2.76 59 2.76 56 2.77 63 2.77 55 2.77 47 2.80 40 2.80
48 2.81
55 0.911 0.659 0.238- 64 2.75 56 2.76 51 2.76 53 2.76 54 2.77 58 2.78 40 2.80 36 2.80
34 2.81
56 0.662 0.908 0.238- 55 2.76 50 2.76 52 2.76 64 2.76 54 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.161 0.157 0.238- 59 2.76 63 2.76 50 2.77 51 2.77 61 2.77 58 2.78 46 2.79 39 2.81
35 2.81
58 0.911 0.408 0.238- 51 2.74 60 2.75 64 2.77 59 2.77 57 2.78 55 2.78 44 2.80 36 2.81
35 2.82
59 0.912 0.157 0.238- 60 2.76 57 2.76 54 2.76 63 2.77 58 2.77 52 2.77 48 2.80 46 2.80
44 2.81
60 0.663 0.407 0.239- 58 2.75 59 2.76 62 2.76 52 2.78 64 2.78 42 2.80 41 2.81 44 2.81
49 2.81
61 0.412 0.908 0.239- 50 2.74 64 2.77 56 2.77 62 2.77 57 2.77 63 2.78 45 2.79 38 2.81
39 2.83
62 0.414 0.656 0.242- 66 2.69 64 2.76 60 2.76 61 2.77 49 2.79 63 2.80 53 2.81 41 2.84
45 2.85 43 2.85
63 0.161 0.908 0.240- 66 2.40 53 2.76 57 2.76 59 2.77 54 2.77 61 2.78 62 2.80 45 2.80
47 2.82 46 2.84
64 0.662 0.658 0.239- 55 2.75 62 2.76 56 2.76 58 2.77 61 2.77 60 2.78 41 2.80 36 2.81
38 2.81
65 0.598 0.647 0.367- 72 0.98 73 2.09
66 0.240 0.788 0.312- 69 1.00 73 2.08 63 2.40 62 2.69
67 0.448 0.305 0.326- 70 0.98 68 1.55 49 2.71
68 0.342 0.459 0.337- 70 0.98 67 1.55
69 0.270 0.764 0.345- 66 1.00
70 0.356 0.381 0.317- 67 0.98 68 0.98
71 0.443 0.542 0.379-
72 0.502 0.721 0.361- 65 0.98
73 0.427 0.638 0.341- 66 2.08 65 2.09
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 29.052400830 0.000000000 0.000000000 0.034420563
length of vectors
11.086900000 11.086900001 29.052400830 0.104149991 0.104149991 0.034420563
position of ions in fractional coordinates (direct lattice)
0.660938890 0.658931270 0.002550350
0.410875250 0.908682420 0.002611980
0.411041790 0.658885070 0.003282410
0.161328290 0.908646610 0.002858350
0.910871120 0.409024460 0.002061090
0.910944030 0.159073310 0.002448130
0.660932090 0.408955330 0.003035990
0.160990850 0.158728070 0.002311940
0.911010920 0.908863180 0.002496320
0.910890800 0.658795280 0.002362660
0.661174270 0.908692320 0.002472730
0.161109170 0.659005860 0.003026140
0.661174540 0.158831350 0.002864170
0.411031510 0.408955200 0.002880000
0.411153100 0.158641730 0.002245200
0.160851630 0.408911350 0.002351740
0.744267510 0.742057010 0.081546580
0.744051710 0.492500730 0.081691840
0.494522270 0.741718610 0.082224710
0.994304150 0.492033620 0.081262410
0.494461770 0.991801700 0.081331300
0.244431400 0.241811980 0.081045920
0.244462500 0.991238020 0.081852620
0.993989110 0.242357970 0.081197000
0.494172830 0.492105200 0.082590870
0.245074920 0.741457690 0.082639290
0.244651450 0.492240680 0.081804810
0.994359280 0.742094210 0.081567670
0.743516100 0.242607870 0.082044790
0.744463040 0.991884850 0.081610630
0.494260350 0.242271040 0.081698430
0.994235810 0.992225910 0.081516660
0.327227770 0.325172090 0.158598530
0.077715260 0.575856460 0.158991950
0.077355570 0.324325680 0.158577240
0.827737340 0.574932940 0.159136440
0.578218250 0.074890730 0.159017860
0.577764870 0.825180640 0.159469500
0.327286180 0.074109120 0.158687730
0.828063140 0.825241140 0.159135030
0.577470620 0.575419860 0.160355760
0.576491950 0.325821000 0.160500780
0.328694610 0.575019250 0.160648350
0.827385440 0.325285370 0.159212380
0.328529730 0.823488370 0.160822370
0.077790700 0.074418560 0.159270580
0.077828490 0.825993050 0.159547510
0.827653330 0.075659830 0.159242910
0.409314490 0.407728690 0.238988200
0.411416820 0.155273120 0.236790860
0.157928040 0.408337550 0.236786410
0.661920630 0.156884770 0.238776310
0.159033790 0.659907630 0.238580930
0.911201390 0.908518720 0.238481690
0.910528850 0.658804380 0.238333750
0.661755080 0.907817550 0.238461990
0.161047320 0.157174680 0.238143940
0.910802720 0.407879670 0.238424950
0.911735700 0.157445060 0.238404960
0.663186060 0.406999610 0.239269850
0.411847340 0.907647610 0.239094890
0.414360860 0.656367560 0.241811950
0.161468410 0.907767380 0.239833980
0.662393820 0.658263060 0.239024750
0.597641670 0.647290370 0.367461560
0.239751080 0.788462200 0.312155340
0.447730110 0.304780780 0.325773490
0.342339370 0.459471550 0.336729840
0.270335870 0.763551160 0.345014510
0.356007340 0.381397990 0.317173800
0.442556630 0.542115140 0.378575920
0.501953230 0.721170390 0.361295120
0.426587180 0.637877900 0.341383490
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 4 1
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 = 0.0150 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.42E+48 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 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 29.052400830 0.000000000 0.000000000 0.034420563
length of vectors
11.086900000 11.086900001 29.052400830 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)
0.66093889 0.65893127 0.00255035
0.41087525 0.90868242 0.00261198
0.41104179 0.65888507 0.00328241
0.16132829 0.90864661 0.00285835
0.91087112 0.40902446 0.00206109
0.91094403 0.15907331 0.00244813
0.66093209 0.40895533 0.00303599
0.16099085 0.15872807 0.00231194
0.91101092 0.90886318 0.00249632
0.91089080 0.65879528 0.00236266
0.66117427 0.90869232 0.00247273
0.16110917 0.65900586 0.00302614
0.66117454 0.15883135 0.00286417
0.41103151 0.40895520 0.00288000
0.41115310 0.15864173 0.00224520
0.16085163 0.40891135 0.00235174
0.74426751 0.74205701 0.08154658
0.74405171 0.49250073 0.08169184
0.49452227 0.74171861 0.08222471
0.99430415 0.49203362 0.08126241
0.49446177 0.99180170 0.08133130
0.24443140 0.24181198 0.08104592
0.24446250 0.99123802 0.08185262
0.99398911 0.24235797 0.08119700
0.49417283 0.49210520 0.08259087
0.24507492 0.74145769 0.08263929
0.24465145 0.49224068 0.08180481
0.99435928 0.74209421 0.08156767
0.74351610 0.24260787 0.08204479
0.74446304 0.99188485 0.08161063
0.49426035 0.24227104 0.08169843
0.99423581 0.99222591 0.08151666
0.32722777 0.32517209 0.15859853
0.07771526 0.57585646 0.15899195
0.07735557 0.32432568 0.15857724
0.82773734 0.57493294 0.15913644
0.57821825 0.07489073 0.15901786
0.57776487 0.82518064 0.15946950
0.32728618 0.07410912 0.15868773
0.82806314 0.82524114 0.15913503
0.57747062 0.57541986 0.16035576
0.57649195 0.32582100 0.16050078
0.32869461 0.57501925 0.16064835
0.82738544 0.32528537 0.15921238
0.32852973 0.82348837 0.16082237
0.07779070 0.07441856 0.15927058
0.07782849 0.82599305 0.15954751
0.82765333 0.07565983 0.15924291
0.40931449 0.40772869 0.23898820
0.41141682 0.15527312 0.23679086
0.15792804 0.40833755 0.23678641
0.66192063 0.15688477 0.23877631
0.15903379 0.65990763 0.23858093
0.91120139 0.90851872 0.23848169
0.91052885 0.65880438 0.23833375
0.66175508 0.90781755 0.23846199
0.16104732 0.15717468 0.23814394
0.91080272 0.40787967 0.23842495
0.91173570 0.15744506 0.23840496
0.66318606 0.40699961 0.23926985
0.41184734 0.90764761 0.23909489
0.41436086 0.65636756 0.24181195
0.16146841 0.90776738 0.23983398
0.66239382 0.65826306 0.23902475
0.59764167 0.64729037 0.36746156
0.23975108 0.78846220 0.31215534
0.44773011 0.30478078 0.32577349
0.34233937 0.45947155 0.33672984
0.27033587 0.76355116 0.34501451
0.35600734 0.38139799 0.31717380
0.44255663 0.54211514 0.37857592
0.50195323 0.72117039 0.36129512
0.42658718 0.63787790 0.34138349
position of ions in cartesian coordinates (Angst):
10.98051593 6.32675300 0.07409379
9.59256837 8.72474792 0.07588429
8.20967566 6.32630941 0.09536189
6.82566767 8.72440409 0.08304193
12.36614366 3.92726351 0.05987961
10.98136031 1.52734828 0.07112405
9.59471141 3.92659975 0.08820280
2.66479057 1.52403344 0.06716741
15.13852456 8.72648350 0.07252409
13.75095391 6.32544729 0.06864095
12.36766346 8.72484298 0.07183874
5.43936729 6.32746918 0.08791663
8.21084965 1.52502509 0.08321101
6.82408795 3.92659850 0.08367091
5.43783580 1.52320445 0.06522845
4.05012556 3.92617748 0.06832369
12.36517539 7.12488787 2.36912393
10.97938008 4.72876401 2.37334408
9.59439898 7.12163871 2.38882523
13.75131445 4.72427903 2.36086811
10.98005133 9.52282077 2.36286953
4.05045911 2.32176669 2.35457855
8.20520969 9.51740857 2.37801513
12.36375715 2.32700903 2.35896779
8.20680532 4.72496631 2.39946306
6.82735476 7.11913348 2.40086978
5.44113776 4.72626713 2.37662613
15.13812405 7.12524505 2.36973664
9.58817325 2.32940845 2.38359813
13.75225135 9.52361914 2.37098473
6.82283247 2.32617437 2.37353554
16.52334772 9.52689384 2.36825468
5.43051679 3.12215187 4.60766806
4.05385281 5.52910714 4.61909786
2.65551666 3.11402503 4.60704954
12.36415312 5.52023992 4.62329564
6.82580093 0.71906612 4.61985061
10.97996896 7.92300249 4.63297183
4.03940935 0.71156146 4.61025954
13.75533622 7.92358338 4.62325468
9.59217024 5.52491511 4.65871981
8.19768102 3.12838240 4.66293299
6.83179473 5.52106863 4.66722026
10.97634282 3.12323953 4.62550188
8.20734287 7.90675409 4.67227596
1.27499328 0.71453256 4.62719273
5.44172786 7.93080287 4.63523821
9.59552619 0.72645066 4.62638885
6.79825243 3.91482212 6.94318098
5.42208592 1.49086061 6.87934298
4.01453118 3.92066812 6.87921369
8.20833071 1.50633493 6.93702507
5.42135668 6.33612756 6.93134881
15.13872679 8.72317615 6.92846565
13.74699145 6.32553466 6.92416764
12.36925359 8.71644384 6.92789332
2.65680551 1.50911851 6.91865320
12.35903923 3.91627176 6.92681722
10.98111135 1.51171458 6.92623646
9.60885952 3.90782183 6.95136359
9.59760942 8.71481216 6.94628058
8.23251817 6.30213745 7.02521770
6.82234720 8.71596213 6.96775292
10.99294240 6.32033716 6.94424285
10.21421523 6.21498247 10.67564053
7.02889703 7.57044903 9.06886206
6.65347597 2.92636395 9.46450201
6.34253993 4.41163311 9.78281028
7.22989444 7.33126475 10.02349984
6.06127847 3.66200693 9.21466037
7.91176927 5.20513860 10.99853937
9.56287726 6.92434422 10.49649064
8.26557365 6.12460829 9.91800999
--------------------------------------------------------------------------------------------------------
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 4630 (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 : 8984
total energy-change (2. order) : 0.4235154E+04 (-0.2539467E+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 = 1353.65260749
Ewald energy TEWEN = 356021.70319114
-Hartree energ DENC = -406506.11520246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15228129
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00042964
eigenvalues EBANDS = 2477.95770227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.15356640 eV
energy without entropy = 4235.15313676 energy(sigma->0) = 4235.15342319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4339625E+04 (-0.3939058E+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 = 1353.65260749
Ewald energy TEWEN = 356021.70319114
-Hartree energ DENC = -406506.11520246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15228129
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00272745
eigenvalues EBANDS = -1861.66960022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.47143829 eV
energy without entropy = -104.47416574 energy(sigma->0) = -104.47234744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.3220531E+03 (-0.3013023E+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 = 1353.65260749
Ewald energy TEWEN = 356021.70319114
-Hartree energ DENC = -406506.11520246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15228129
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00460485
eigenvalues EBANDS = -2183.72458596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.52454663 eV
energy without entropy = -426.52915148 energy(sigma->0) = -426.52608158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.8415479E+01 (-0.8315253E+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 = 1353.65260749
Ewald energy TEWEN = 356021.70319114
-Hartree energ DENC = -406506.11520246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15228129
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00907914
eigenvalues EBANDS = -2192.14453933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.94002571 eV
energy without entropy = -434.94910485 energy(sigma->0) = -434.94305209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11920
total energy-change (2. order) :-0.3109772E+00 (-0.3097711E+00)
number of electron 674.0000010 magnetization 69.7791078
augmentation part 188.7769632 magnetization 54.6733754
Broyden mixing:
rms(total) = 0.10005E+02 rms(broyden)= 0.10005E+02
rms(prec ) = 0.10071E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65260749
Ewald energy TEWEN = 356021.70319114
-Hartree energ DENC = -406506.11520246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15228129
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00921045
eigenvalues EBANDS = -2192.45564785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.25100292 eV
energy without entropy = -435.26021337 energy(sigma->0) = -435.25407307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9677
total energy-change (2. order) : 0.5655097E+02 (-0.1127168E+02)
number of electron 674.0000010 magnetization 66.4469175
augmentation part 198.5828302 magnetization 48.0151874
Broyden mixing:
rms(total) = 0.66916E+01 rms(broyden)= 0.66914E+01
rms(prec ) = 0.68773E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0602
1.0602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65260749
Ewald energy TEWEN = 356021.70319114
-Hartree energ DENC = -405769.24528058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.42604075
PAW double counting = 52129.56371486 -50420.55155067
entropy T*S EENTRO = 0.00023995
eigenvalues EBANDS = -2791.19962690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.70003065 eV
energy without entropy = -378.70027060 energy(sigma->0) = -378.70011064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9859
total energy-change (2. order) :-0.1138653E+03 (-0.1510755E+02)
number of electron 674.0000010 magnetization 63.3377197
augmentation part 194.5896938 magnetization 52.7323713
Broyden mixing:
rms(total) = 0.89168E+01 rms(broyden)= 0.89166E+01
rms(prec ) = 0.98942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8835
1.4121 0.3548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65260749
Ewald energy TEWEN = 356021.70319114
-Hartree energ DENC = -406615.37996249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92542411
PAW double counting = 57267.91351411 -55604.85649304
entropy T*S EENTRO = -0.00901777
eigenvalues EBANDS = -1997.46522076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.56532390 eV
energy without entropy = -492.55630614 energy(sigma->0) = -492.56231798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9721
total energy-change (2. order) : 0.1146893E+03 (-0.5636803E+01)
number of electron 674.0000010 magnetization 60.5573230
augmentation part 201.6503972 magnetization 44.7828652
Broyden mixing:
rms(total) = 0.21299E+01 rms(broyden)= 0.21296E+01
rms(prec ) = 0.21987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9860
1.9797 0.6520 0.3263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65260749
Ewald energy TEWEN = 356021.70319114
-Hartree energ DENC = -405993.85444067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.37485449
PAW double counting = 60478.24852182 -58849.79461149
entropy T*S EENTRO = -0.00845480
eigenvalues EBANDS = -2475.14837016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.87606886 eV
energy without entropy = -377.86761406 energy(sigma->0) = -377.87325060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10004
total energy-change (2. order) :-0.4299842E+01 (-0.1391551E+01)
number of electron 674.0000010 magnetization 59.5646062
augmentation part 201.2488591 magnetization 43.4723763
Broyden mixing:
rms(total) = 0.26401E+01 rms(broyden)= 0.26400E+01
rms(prec ) = 0.32095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8788
2.0484 0.7439 0.3873 0.3357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65260749
Ewald energy TEWEN = 356021.70319114
-Hartree energ DENC = -406043.35791355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.92288899
PAW double counting = 61558.02026314 -59933.41330704
entropy T*S EENTRO = 0.00125789
eigenvalues EBANDS = -2425.65553233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.17591096 eV
energy without entropy = -382.17716885 energy(sigma->0) = -382.17633025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) :-0.9073215E+01 (-0.6084423E+00)
number of electron 674.0000010 magnetization 58.0236783
augmentation part 200.9784049 magnetization 41.8541034
Broyden mixing:
rms(total) = 0.38544E+01 rms(broyden)= 0.38543E+01
rms(prec ) = 0.51649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8041
2.1393 0.9470 0.4893 0.3371 0.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65260749
Ewald energy TEWEN = 356021.70319114
-Hartree energ DENC = -406086.75369386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.81055356
PAW double counting = 61759.11263259 -60135.04277492
entropy T*S EENTRO = -0.00121283
eigenvalues EBANDS = -2390.68106196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.24912547 eV
energy without entropy = -391.24791264 energy(sigma->0) = -391.24872119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10190
total energy-change (2. order) : 0.1258032E+02 (-0.3353439E+00)
number of electron 674.0000010 magnetization 56.2906858
augmentation part 200.8911265 magnetization 39.4480976
Broyden mixing:
rms(total) = 0.14398E+01 rms(broyden)= 0.14395E+01
rms(prec ) = 0.16326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7672
2.1839 1.0636 0.6082 0.3344 0.3163 0.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65260749
Ewald energy TEWEN = 356021.70319114
-Hartree energ DENC = -406101.30631521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.25741870
PAW double counting = 62055.81646290 -60433.16118287
entropy T*S EENTRO = 0.00903278
eigenvalues EBANDS = -2362.59064937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.66880113 eV
energy without entropy = -378.67783391 energy(sigma->0) = -378.67181205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9961
total energy-change (2. order) :-0.2327473E+01 (-0.1168176E+00)
number of electron 674.0000010 magnetization 54.5745977
augmentation part 200.6848993 magnetization 38.2285693
Broyden mixing:
rms(total) = 0.11220E+01 rms(broyden)= 0.11219E+01
rms(prec ) = 0.11683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7383
2.1919 1.1173 0.7978 0.3895 0.3243 0.2507 0.0965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65260749
Ewald energy TEWEN = 356021.70319114
-Hartree energ DENC = -406135.31274828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.65304567
PAW double counting = 62219.16652831 -60597.42014036
entropy T*S EENTRO = -0.00763611
eigenvalues EBANDS = -2327.38175482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.99627364 eV
energy without entropy = -380.98863753 energy(sigma->0) = -380.99372827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10018
total energy-change (2. order) :-0.1830490E+01 (-0.5419269E-01)
number of electron 674.0000010 magnetization 52.4087021
augmentation part 200.5878046 magnetization 36.0643805
Broyden mixing:
rms(total) = 0.90956E+00 rms(broyden)= 0.90953E+00
rms(prec ) = 0.93686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
2.1878 1.0623 1.0623 0.4246 0.3403 0.3403 0.2375 0.0967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65260749
Ewald energy TEWEN = 356021.70319114
-Hartree energ DENC = -406154.75563699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.38003382
PAW double counting = 62239.68752101 -60618.19264162
entropy T*S EENTRO = -0.00002364
eigenvalues EBANDS = -2308.25244806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82676353 eV
energy without entropy = -382.82673989 energy(sigma->0) = -382.82675565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10316
total energy-change (2. order) :-0.2554137E+01 (-0.4921104E-01)
number of electron 674.0000010 magnetization 48.2574820
augmentation part 200.5393210 magnetization 32.4705364
Broyden mixing:
rms(total) = 0.79598E+00 rms(broyden)= 0.79597E+00
rms(prec ) = 0.81721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7704
2.0670 1.6430 1.2008 0.6464 0.3890 0.3890 0.2906 0.0967 0.2114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65260749
Ewald energy TEWEN = 356021.70319114
-Hartree energ DENC = -406170.90597008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93526310
PAW double counting = 62196.83410569 -60575.31426846
entropy T*S EENTRO = -0.00489272
eigenvalues EBANDS = -2293.23157037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.38090090 eV
energy without entropy = -385.37600818 energy(sigma->0) = -385.37926999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11555
total energy-change (2. order) :-0.5071204E+01 (-0.1164814E+00)
number of electron 674.0000010 magnetization 44.1018692
augmentation part 200.3977162 magnetization 29.0852092
Broyden mixing:
rms(total) = 0.69535E+00 rms(broyden)= 0.69534E+00
rms(prec ) = 0.72503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7976
2.1518 2.1518 1.1195 0.7933 0.4297 0.4297 0.0967 0.3081 0.2848 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65260749
Ewald energy TEWEN = 356021.70319114
-Hartree energ DENC = -406203.30066689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.87478909
PAW double counting = 62054.85807467 -60432.74374636
entropy T*S EENTRO = -0.01058627
eigenvalues EBANDS = -2263.43640103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.45210484 eV
energy without entropy = -390.44151857 energy(sigma->0) = -390.44857609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11747
total energy-change (2. order) :-0.4470256E+01 (-0.1428402E+00)
number of electron 674.0000010 magnetization 39.7083933
augmentation part 200.2592757 magnetization 25.7902141
Broyden mixing:
rms(total) = 0.56715E+00 rms(broyden)= 0.56713E+00
rms(prec ) = 0.58402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8685
2.5578 2.5578 1.0260 1.0260 0.5737 0.5737 0.0967 0.3331 0.3331 0.2667
0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65260749
Ewald energy TEWEN = 356021.70319114
-Hartree energ DENC = -406232.73122759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.09227742
PAW double counting = 61916.49655567 -60293.74949827
entropy T*S EENTRO = -0.02052922
eigenvalues EBANDS = -2236.31637056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.92236061 eV
energy without entropy = -394.90183138 energy(sigma->0) = -394.91551753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12221
total energy-change (2. order) :-0.4963834E+01 (-0.1902601E+00)
number of electron 674.0000010 magnetization 33.1906982
augmentation part 200.1777280 magnetization 20.9504953
Broyden mixing:
rms(total) = 0.55487E+00 rms(broyden)= 0.55485E+00
rms(prec ) = 0.56939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9833
4.3055 2.3861 1.0714 1.0714 0.7752 0.5993 0.0967 0.3490 0.3490 0.3280
0.2097 0.2587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65260749
Ewald energy TEWEN = 356021.70319114
-Hartree energ DENC = -406248.27656134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.79580734
PAW double counting = 61796.48481955 -60173.38025900
entropy T*S EENTRO = -0.02014446
eigenvalues EBANDS = -2222.79628847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.88619445 eV
energy without entropy = -399.86604999 energy(sigma->0) = -399.87947963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12784
total energy-change (2. order) :-0.5794615E+01 (-0.3138755E+00)
number of electron 674.0000010 magnetization 28.4188077
augmentation part 200.1655783 magnetization 18.5049756
Broyden mixing:
rms(total) = 0.54746E+00 rms(broyden)= 0.54744E+00
rms(prec ) = 0.56892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0691
5.7562 2.3436 1.0755 1.0755 0.9496 0.7252 0.0967 0.3773 0.3773 0.3625
0.2094 0.2883 0.2607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65260749
Ewald energy TEWEN = 356021.70319114
-Hartree energ DENC = -406255.88385866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.85219562
PAW double counting = 61667.70033885 -60044.41918114
entropy T*S EENTRO = -0.00807947
eigenvalues EBANDS = -2217.22865631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.68080917 eV
energy without entropy = -405.67272969 energy(sigma->0) = -405.67811601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12219
total energy-change (2. order) :-0.3929290E+01 (-0.1712524E+00)
number of electron 674.0000010 magnetization 23.9970017
augmentation part 200.0691525 magnetization 15.9576058
Broyden mixing:
rms(total) = 0.59661E+00 rms(broyden)= 0.59660E+00
rms(prec ) = 0.62382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1160
6.9304 2.3253 1.1494 1.1494 1.0467 0.7519 0.4054 0.4054 0.0967 0.3571
0.2811 0.2811 0.2099 0.2338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65260749
Ewald energy TEWEN = 356021.70319114
-Hartree energ DENC = -406245.04044658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.86169831
PAW double counting = 61603.94598673 -59980.52924354
entropy T*S EENTRO = -0.01713797
eigenvalues EBANDS = -2229.13738796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.61009908 eV
energy without entropy = -409.59296111 energy(sigma->0) = -409.60438642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11830
total energy-change (2. order) :-0.2545240E+01 (-0.1038338E+00)
number of electron 674.0000010 magnetization 21.1908429
augmentation part 200.0618071 magnetization 15.0140642
Broyden mixing:
rms(total) = 0.57940E+00 rms(broyden)= 0.57939E+00
rms(prec ) = 0.59540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1175
7.6050 2.3157 1.1881 1.1881 1.0667 0.7663 0.4569 0.4569 0.0967 0.3526
0.3135 0.3135 0.2525 0.2099 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65260749
Ewald energy TEWEN = 356021.70319114
-Hartree energ DENC = -406224.33392169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.68009127
PAW double counting = 61559.21322990 -59935.78137670
entropy T*S EENTRO = -0.02595254
eigenvalues EBANDS = -2250.21384167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.15533949 eV
energy without entropy = -412.12938695 energy(sigma->0) = -412.14668864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11007
total energy-change (2. order) :-0.1203187E+01 (-0.3442422E-01)
number of electron 674.0000010 magnetization 19.9672277
augmentation part 200.0766559 magnetization 15.1824779
Broyden mixing:
rms(total) = 0.58482E+00 rms(broyden)= 0.58482E+00
rms(prec ) = 0.59504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0505
7.5710 2.3149 1.1915 1.1915 1.0645 0.7648 0.4578 0.4578 0.0967 0.3527
0.3135 0.3135 0.2534 0.2098 0.1810 0.0743
Free energy of the ion-electron system (eV)
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alpha Z PSCENC = 1353.65260749
Ewald energy TEWEN = 356021.70319114
-Hartree energ DENC = -406206.26282999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.53494481
PAW double counting = 61538.50382513 -59915.11817855
entropy T*S EENTRO = -0.02616763
eigenvalues EBANDS = -2268.29655173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
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free energy TOTEN = -413.35852602 eV
energy without entropy = -413.33235839 energy(sigma->0) = -413.34980348
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