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 14:26:40
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 0.662 0.660 0.002- 2 2.77 3 2.77 11 2.77 10 2.77 5 2.77 7 2.77 17 2.80 19 2.80
18 2.80
2 0.412 0.910 0.002- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 21 2.80 23 2.80
19 2.80
3 0.412 0.660 0.002- 2 2.77 1 2.77 4 2.77 7 2.77 14 2.77 12 2.77 26 2.80 19 2.80
25 2.80
4 0.162 0.910 0.002- 12 2.77 2 2.77 8 2.77 3 2.77 9 2.77 6 2.78 23 2.80 32 2.80
26 2.80
5 0.912 0.410 0.002- 6 2.77 10 2.77 7 2.77 1 2.77 16 2.77 8 2.77 20 2.80 18 2.80
24 2.80
6 0.912 0.161 0.002- 7 2.77 5 2.77 13 2.77 8 2.77 9 2.77 4 2.78 32 2.80 24 2.80
29 2.80
7 0.662 0.410 0.002- 6 2.77 14 2.77 13 2.77 5 2.77 3 2.77 1 2.77 25 2.80 18 2.80
29 2.80
8 0.162 0.160 0.002- 4 2.77 6 2.77 15 2.77 2 2.77 16 2.77 5 2.77 22 2.79 23 2.80
24 2.80
9 0.912 0.910 0.002- 12 2.77 11 2.77 13 2.77 10 2.77 4 2.77 6 2.77 30 2.80 32 2.80
28 2.80
10 0.912 0.660 0.002- 11 2.77 5 2.77 1 2.77 16 2.77 9 2.77 12 2.77 20 2.80 17 2.80
28 2.80
11 0.662 0.910 0.002- 10 2.77 1 2.77 15 2.77 9 2.77 2 2.77 13 2.77 21 2.80 30 2.80
17 2.80
12 0.162 0.661 0.002- 4 2.77 9 2.77 16 2.77 14 2.77 3 2.77 10 2.77 27 2.79 28 2.80
26 2.80
13 0.662 0.160 0.002- 6 2.77 7 2.77 9 2.77 14 2.77 15 2.77 11 2.77 31 2.79 30 2.80
29 2.80
14 0.412 0.410 0.002- 7 2.77 3 2.77 13 2.77 12 2.77 16 2.77 15 2.77 27 2.79 31 2.80
25 2.80
15 0.412 0.160 0.002- 11 2.77 8 2.77 2 2.77 13 2.77 16 2.77 14 2.77 22 2.80 31 2.80
21 2.80
16 0.162 0.410 0.002- 10 2.77 5 2.77 12 2.77 14 2.77 8 2.77 15 2.77 27 2.80 22 2.80
20 2.80
17 0.745 0.744 0.081- 40 2.77 19 2.77 38 2.77 18 2.77 21 2.77 36 2.77 30 2.77 28 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.746 0.494 0.081- 41 2.76 36 2.77 20 2.77 17 2.77 24 2.77 19 2.77 44 2.77 29 2.77
25 2.77 7 2.80 5 2.80 1 2.80
19 0.496 0.744 0.081- 38 2.76 45 2.77 41 2.77 17 2.77 21 2.77 18 2.77 25 2.77 23 2.77
26 2.77 3 2.80 1 2.80 2 2.80
20 0.995 0.494 0.081- 34 2.76 18 2.77 24 2.77 35 2.77 27 2.77 36 2.77 28 2.77 17 2.77
22 2.77 5 2.80 10 2.80 16 2.80
21 0.496 0.993 0.081- 39 2.76 37 2.77 19 2.77 17 2.77 31 2.77 30 2.77 22 2.77 23 2.77
38 2.78 2 2.80 11 2.80 15 2.80
22 0.245 0.243 0.081- 33 2.75 24 2.77 23 2.77 39 2.77 27 2.77 35 2.77 20 2.77 21 2.77
31 2.77 8 2.79 15 2.80 16 2.80
23 0.245 0.994 0.081- 39 2.76 45 2.76 22 2.77 26 2.77 32 2.77 46 2.77 24 2.77 21 2.77
19 2.77 4 2.80 8 2.80 2 2.80
24 0.995 0.244 0.081- 35 2.76 22 2.77 20 2.77 18 2.77 46 2.77 44 2.77 23 2.77 32 2.77
29 2.77 6 2.80 8 2.80 5 2.80
25 0.496 0.493 0.081- 43 2.75 41 2.77 29 2.77 42 2.77 31 2.77 19 2.77 26 2.77 18 2.77
27 2.78 7 2.80 3 2.80 14 2.80
26 0.245 0.744 0.081- 43 2.75 47 2.76 45 2.76 23 2.77 32 2.77 28 2.77 25 2.77 19 2.77
27 2.78 3 2.80 12 2.80 4 2.80
27 0.245 0.493 0.081- 33 2.75 43 2.76 34 2.77 20 2.77 28 2.77 22 2.77 31 2.77 25 2.78
26 2.78 12 2.79 14 2.79 16 2.80
28 0.995 0.744 0.081- 34 2.76 40 2.76 47 2.77 30 2.77 17 2.77 20 2.77 27 2.77 26 2.77
32 2.77 12 2.80 10 2.80 9 2.80
29 0.745 0.244 0.081- 42 2.76 48 2.76 44 2.76 25 2.77 31 2.77 32 2.77 24 2.77 18 2.77
30 2.77 7 2.80 6 2.80 13 2.80
30 0.746 0.993 0.081- 37 2.76 40 2.77 28 2.77 48 2.77 32 2.77 17 2.77 21 2.77 31 2.77
29 2.77 13 2.80 9 2.80 11 2.80
31 0.496 0.243 0.081- 33 2.75 37 2.77 29 2.77 21 2.77 30 2.77 25 2.77 27 2.77 22 2.77
42 2.78 13 2.79 14 2.80 15 2.80
32 0.995 0.994 0.081- 47 2.76 46 2.77 48 2.77 23 2.77 30 2.77 29 2.77 26 2.77 24 2.77
28 2.77 6 2.80 4 2.80 9 2.80
33 0.329 0.326 0.158- 31 2.75 22 2.75 27 2.75 35 2.77 39 2.77 34 2.78 37 2.78 42 2.78
43 2.78 49 2.79 51 2.80 50 2.80
34 0.079 0.577 0.158- 28 2.76 20 2.76 27 2.77 40 2.77 36 2.77 43 2.77 35 2.77 33 2.78
47 2.78 53 2.79 51 2.79 55 2.81
35 0.079 0.326 0.159- 24 2.76 44 2.77 20 2.77 46 2.77 33 2.77 36 2.77 22 2.77 39 2.77
34 2.77 51 2.78 57 2.81 58 2.81
36 0.829 0.577 0.159- 41 2.76 18 2.77 34 2.77 38 2.77 17 2.77 20 2.77 40 2.77 44 2.77
35 2.77 55 2.80 58 2.81 64 2.81
37 0.580 0.076 0.158- 30 2.76 48 2.77 40 2.77 21 2.77 31 2.77 38 2.77 50 2.77 42 2.77
33 2.78 39 2.78 52 2.81 56 2.81
38 0.579 0.826 0.159- 19 2.76 17 2.77 41 2.77 36 2.77 39 2.77 45 2.77 40 2.77 37 2.77
21 2.78 56 2.80 61 2.80 64 2.81
39 0.329 0.076 0.158- 23 2.76 45 2.76 21 2.76 22 2.77 38 2.77 46 2.77 50 2.77 33 2.77
35 2.77 37 2.78 57 2.80 61 2.82
40 0.829 0.827 0.159- 28 2.76 37 2.77 17 2.77 30 2.77 34 2.77 36 2.77 48 2.77 47 2.77
38 2.77 56 2.80 54 2.80 55 2.80
41 0.580 0.576 0.159- 18 2.76 36 2.76 44 2.76 25 2.77 62 2.77 19 2.77 38 2.77 42 2.77
43 2.78 45 2.78 64 2.81 60 2.82
42 0.579 0.327 0.159- 49 2.76 29 2.76 44 2.77 25 2.77 41 2.77 48 2.77 37 2.77 43 2.78
31 2.78 33 2.78 52 2.81 60 2.82
43 0.329 0.577 0.158- 26 2.75 25 2.75 27 2.76 34 2.77 45 2.77 47 2.78 42 2.78 33 2.78
41 2.78 49 2.79 62 2.79 53 2.80
44 0.829 0.327 0.159- 29 2.76 41 2.76 35 2.77 46 2.77 42 2.77 24 2.77 36 2.77 48 2.77
18 2.77 58 2.80 59 2.80 60 2.81
45 0.329 0.827 0.159- 39 2.76 26 2.76 23 2.76 19 2.77 47 2.77 46 2.77 62 2.77 38 2.77
43 2.77 41 2.78 61 2.81 63 2.81
46 0.078 0.077 0.159- 47 2.76 48 2.77 32 2.77 44 2.77 45 2.77 35 2.77 24 2.77 23 2.77
39 2.77 57 2.80 59 2.80 63 2.81
47 0.079 0.828 0.159- 46 2.76 26 2.76 32 2.76 48 2.77 28 2.77 45 2.77 40 2.77 43 2.78
34 2.78 53 2.79 54 2.80 63 2.81
48 0.829 0.077 0.159- 29 2.76 47 2.77 37 2.77 46 2.77 32 2.77 30 2.77 42 2.77 44 2.77
40 2.77 54 2.80 59 2.80 52 2.80
49 0.413 0.409 0.236- 67 2.71 42 2.76 52 2.77 60 2.77 51 2.78 43 2.79 62 2.79 53 2.79
50 2.79 33 2.79
50 0.413 0.157 0.236- 61 2.75 56 2.76 39 2.77 57 2.77 37 2.77 52 2.77 51 2.79 49 2.79
33 2.80
51 0.162 0.409 0.237- 58 2.77 57 2.77 55 2.78 35 2.78 49 2.78 53 2.78 50 2.79 34 2.79
33 2.80
52 0.663 0.159 0.238- 54 2.77 59 2.77 49 2.77 56 2.77 50 2.77 60 2.78 48 2.80 42 2.81
37 2.81
53 0.161 0.661 0.237- 54 2.76 55 2.77 63 2.77 51 2.78 47 2.79 49 2.79 34 2.79 62 2.80
43 2.80
54 0.912 0.910 0.238- 53 2.76 52 2.77 59 2.77 56 2.77 63 2.77 55 2.77 48 2.80 47 2.80
40 2.80
55 0.912 0.660 0.238- 56 2.76 64 2.77 53 2.77 58 2.77 54 2.77 51 2.78 36 2.80 40 2.80
34 2.81
56 0.663 0.909 0.238- 50 2.76 55 2.76 64 2.77 54 2.77 52 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.163 0.159 0.238- 63 2.76 59 2.77 61 2.77 51 2.77 50 2.77 58 2.78 46 2.80 39 2.80
35 2.81
58 0.912 0.410 0.238- 60 2.76 64 2.77 51 2.77 59 2.77 55 2.77 57 2.78 44 2.80 36 2.81
35 2.81
59 0.913 0.160 0.238- 54 2.77 63 2.77 57 2.77 60 2.77 52 2.77 58 2.77 46 2.80 48 2.80
44 2.80
60 0.663 0.410 0.239- 58 2.76 64 2.77 59 2.77 62 2.77 49 2.77 52 2.78 44 2.81 42 2.82
41 2.82
61 0.413 0.909 0.238- 50 2.75 62 2.76 64 2.77 57 2.77 56 2.77 63 2.77 38 2.80 45 2.81
39 2.82
62 0.414 0.660 0.236- 66 2.38 65 2.73 61 2.76 64 2.76 41 2.77 45 2.77 60 2.77 63 2.78
49 2.79 43 2.79 53 2.80
63 0.162 0.910 0.238- 57 2.76 53 2.77 59 2.77 54 2.77 61 2.77 62 2.78 47 2.81 45 2.81
46 2.81
64 0.663 0.660 0.238- 62 2.76 55 2.77 56 2.77 60 2.77 58 2.77 61 2.77 36 2.81 38 2.81
41 2.81
65 0.433 0.578 0.326- 69 0.99 66 1.53 68 2.31 62 2.73
66 0.302 0.709 0.310- 69 0.99 65 1.53 62 2.38
67 0.409 0.326 0.324- 70 0.98 68 1.56 49 2.71
68 0.292 0.480 0.331- 70 0.98 67 1.56 65 2.31
69 0.336 0.642 0.336- 65 0.99 66 0.99
70 0.308 0.387 0.322- 67 0.98 68 0.98
71 0.487 0.571 0.415-
72 0.453 0.800 0.390-
73 0.526 0.651 0.386-
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 29.052400500 0.000000000 0.000000000 0.034420564
length of vectors
11.086900000 11.086900001 29.052400500 0.104149991 0.104149991 0.034420564
position of ions in fractional coordinates (direct lattice)
0.662020620 0.660390060 0.001866910
0.412126580 0.910161680 0.001868700
0.412185210 0.660393640 0.002201390
0.162221950 0.910247280 0.001954540
0.911966490 0.410439540 0.001847150
0.911910530 0.160591820 0.002068540
0.662077020 0.410343530 0.002126680
0.162102650 0.160209540 0.001898970
0.912035630 0.910317840 0.001907770
0.911958800 0.660331790 0.001879050
0.662104570 0.910234260 0.001818660
0.162001740 0.660506270 0.002063240
0.662122260 0.160389280 0.002073260
0.412144580 0.410414690 0.001934090
0.412134010 0.160184460 0.001687360
0.162011470 0.410421060 0.001771950
0.745431730 0.743535720 0.081010460
0.745777680 0.493611950 0.081057770
0.495775710 0.743529660 0.081124000
0.995441890 0.493537840 0.080904690
0.495628910 0.993318810 0.080803990
0.245426390 0.243335860 0.080663020
0.245318900 0.993612230 0.080983120
0.995459760 0.243777910 0.081028770
0.495605470 0.493468240 0.081107040
0.245398590 0.743722960 0.081106020
0.245327520 0.493424120 0.080769550
0.995387490 0.743540010 0.081016620
0.745400360 0.243667550 0.081328060
0.745685860 0.993343660 0.080930040
0.495576480 0.243390860 0.080820770
0.995402940 0.993729410 0.080941220
0.328920810 0.326189090 0.157765900
0.078703370 0.576715430 0.158453620
0.078771410 0.326458720 0.158605830
0.828919260 0.576708560 0.158809050
0.579825910 0.076214140 0.158377160
0.578977520 0.826494130 0.158839380
0.328786050 0.076108350 0.158344480
0.829062360 0.826602510 0.158651360
0.579885760 0.576244910 0.158689870
0.579242650 0.326751770 0.158903270
0.328677150 0.576938580 0.158126150
0.829044500 0.326657920 0.158926090
0.328609010 0.827243950 0.158657230
0.078467020 0.076763200 0.158781250
0.078659650 0.827516000 0.158650410
0.829013600 0.076676270 0.158777900
0.413017900 0.409430940 0.236396550
0.413472220 0.157419420 0.236423130
0.162337520 0.409088090 0.236930240
0.662800420 0.159243060 0.238099460
0.161410150 0.660569050 0.237082340
0.912375850 0.909863130 0.237864510
0.912216830 0.659722950 0.237863760
0.662978220 0.909065260 0.237861210
0.162581660 0.159017610 0.237741450
0.912231460 0.409603330 0.238005420
0.912514050 0.159560500 0.237996780
0.663045450 0.409822570 0.238596160
0.412727150 0.909366010 0.238222960
0.413640530 0.660349470 0.236495200
0.162370370 0.909845230 0.238330480
0.662805890 0.659655140 0.238411870
0.432609090 0.577658270 0.325903720
0.302416070 0.709076010 0.309598270
0.409390060 0.325890490 0.323748120
0.291571080 0.479745310 0.331408800
0.335628780 0.642443270 0.335639150
0.308319630 0.387006510 0.322440620
0.486837040 0.570958250 0.414929560
0.453233020 0.800415200 0.389783970
0.526333300 0.650556450 0.385776030
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 0.034420564 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420564
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 29.052400500 0.000000000 0.000000000 0.034420564
length of vectors
11.086900000 11.086900001 29.052400500 0.104149991 0.104149991 0.034420564
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)
0.66202062 0.66039006 0.00186691
0.41212658 0.91016168 0.00186870
0.41218521 0.66039364 0.00220139
0.16222195 0.91024728 0.00195454
0.91196649 0.41043954 0.00184715
0.91191053 0.16059182 0.00206854
0.66207702 0.41034353 0.00212668
0.16210265 0.16020954 0.00189897
0.91203563 0.91031784 0.00190777
0.91195880 0.66033179 0.00187905
0.66210457 0.91023426 0.00181866
0.16200174 0.66050627 0.00206324
0.66212226 0.16038928 0.00207326
0.41214458 0.41041469 0.00193409
0.41213401 0.16018446 0.00168736
0.16201147 0.41042106 0.00177195
0.74543173 0.74353572 0.08101046
0.74577768 0.49361195 0.08105777
0.49577571 0.74352966 0.08112400
0.99544189 0.49353784 0.08090469
0.49562891 0.99331881 0.08080399
0.24542639 0.24333586 0.08066302
0.24531890 0.99361223 0.08098312
0.99545976 0.24377791 0.08102877
0.49560547 0.49346824 0.08110704
0.24539859 0.74372296 0.08110602
0.24532752 0.49342412 0.08076955
0.99538749 0.74354001 0.08101662
0.74540036 0.24366755 0.08132806
0.74568586 0.99334366 0.08093004
0.49557648 0.24339086 0.08082077
0.99540294 0.99372941 0.08094122
0.32892081 0.32618909 0.15776590
0.07870337 0.57671543 0.15845362
0.07877141 0.32645872 0.15860583
0.82891926 0.57670856 0.15880905
0.57982591 0.07621414 0.15837716
0.57897752 0.82649413 0.15883938
0.32878605 0.07610835 0.15834448
0.82906236 0.82660251 0.15865136
0.57988576 0.57624491 0.15868987
0.57924265 0.32675177 0.15890327
0.32867715 0.57693858 0.15812615
0.82904450 0.32665792 0.15892609
0.32860901 0.82724395 0.15865723
0.07846702 0.07676320 0.15878125
0.07865965 0.82751600 0.15865041
0.82901360 0.07667627 0.15877790
0.41301790 0.40943094 0.23639655
0.41347222 0.15741942 0.23642313
0.16233752 0.40908809 0.23693024
0.66280042 0.15924306 0.23809946
0.16141015 0.66056905 0.23708234
0.91237585 0.90986313 0.23786451
0.91221683 0.65972295 0.23786376
0.66297822 0.90906526 0.23786121
0.16258166 0.15901761 0.23774145
0.91223146 0.40960333 0.23800542
0.91251405 0.15956050 0.23799678
0.66304545 0.40982257 0.23859616
0.41272715 0.90936601 0.23822296
0.41364053 0.66034947 0.23649520
0.16237037 0.90984523 0.23833048
0.66280589 0.65965514 0.23841187
0.43260909 0.57765827 0.32590372
0.30241607 0.70907601 0.30959827
0.40939006 0.32589049 0.32374812
0.29157108 0.47974531 0.33140880
0.33562878 0.64244327 0.33563915
0.30831963 0.38700651 0.32244062
0.48683704 0.57095825 0.41492956
0.45323302 0.80041520 0.38978397
0.52633330 0.65055645 0.38577603
position of ions in cartesian coordinates (Angst):
11.00059569 6.34075963 0.05423822
9.61464194 8.73895109 0.05429022
8.23071533 6.34079400 0.06395566
6.84444882 8.73977298 0.05678408
12.38613235 3.94085045 0.05366414
11.00049358 1.54192831 0.06009605
9.61510055 3.93992861 0.06178516
2.68532944 1.53825783 0.05516964
15.15794926 8.74045047 0.05542530
13.77131228 6.34020015 0.05459091
12.38652527 8.73964797 0.05283644
5.45758057 6.34187542 0.05994207
8.22999324 1.53998361 0.06023318
6.84451906 3.94061185 0.05618996
5.45726310 1.53801703 0.04902186
4.07135359 3.94067301 0.05147940
12.38628013 7.13908576 2.35354833
11.00467572 4.73943343 2.35492280
9.61833521 7.13902758 2.35684694
13.77226703 4.73872186 2.35047546
11.00140132 9.53738736 2.34754988
4.06993802 2.33639828 2.34345436
8.22786583 9.54020464 2.35275404
12.38793347 2.34064263 2.35408028
8.23024480 4.73805359 2.35635421
6.84350067 7.14088356 2.35632458
5.45519362 4.73762997 2.34654931
15.15753843 7.13912695 2.35372729
9.61493813 2.33958301 2.36277537
13.77389547 9.53762595 2.35121193
6.84363194 2.33692636 2.34803738
16.54462215 9.54132975 2.35153674
5.45492504 3.13191663 4.58347811
4.06956954 5.53735457 4.60345803
2.68303834 3.13450550 4.60788009
12.38710001 5.53728861 4.61378412
6.85096116 0.73177289 4.60123668
11.00069475 7.93561401 4.61466528
4.06712089 0.73075714 4.60028725
13.77396116 7.93665463 4.60920285
9.62352028 5.53283685 4.61032166
8.23333744 3.13731923 4.61652144
6.84224087 5.53949715 4.59394424
11.00234531 3.13641812 4.61718442
8.22904071 7.94281344 4.60937339
1.29548897 0.73704471 4.61297647
5.45938524 7.94542553 4.60917525
9.61624195 0.73621005 4.61287914
6.84874810 3.93116634 6.86788725
5.45677184 1.51146839 6.86865946
4.06757922 3.92787445 6.88339222
8.23115792 1.52897814 6.91736087
5.45136969 6.34247821 6.88781109
15.15920058 8.73608455 6.91053501
13.77079796 6.33435435 6.91051322
12.38973104 8.72842377 6.91043914
2.68403278 1.52681347 6.90695982
12.38443455 3.93282155 6.91462878
11.00146767 1.53202605 6.91437777
9.62294953 3.93492659 6.93179120
9.61688965 8.73131144 6.92094884
8.24660546 6.34036990 6.87075327
6.84386560 8.73591269 6.92407256
11.00522791 6.33370327 6.92643713
7.99851346 5.54640728 9.46828540
7.28358413 6.80821958 8.99457293
6.34542429 3.12904961 9.40566004
5.89206355 4.60629237 9.62822119
7.28243487 6.16844286 9.75112301
5.56366014 3.71585734 9.36767403
8.56259209 5.48207679 12.05469976
9.46201081 7.68521620 11.32416000
9.44173182 6.24634186 11.20771973
--------------------------------------------------------------------------------------------------------
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 4636 (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) : 0.4217386E+04 (-0.2538435E+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 = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -402112.27915097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20082868
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00264889
eigenvalues EBANDS = 2462.95646118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.38632684 eV
energy without entropy = 4217.38897573 energy(sigma->0) = 4217.38720981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.4324337E+04 (-0.3921937E+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 = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -402112.27915097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20082868
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00051891
eigenvalues EBANDS = -1861.38239283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.95039718 eV
energy without entropy = -106.94987827 energy(sigma->0) = -106.95022421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3209457E+03 (-0.2999817E+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 = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -402112.27915097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20082868
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01091618
eigenvalues EBANDS = -2182.33956878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.89613804 eV
energy without entropy = -427.90705422 energy(sigma->0) = -427.89977677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.8398021E+01 (-0.8298832E+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 = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -402112.27915097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20082868
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01108386
eigenvalues EBANDS = -2190.73775712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.29415871 eV
energy without entropy = -436.30524257 energy(sigma->0) = -436.29785333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.2936858E+00 (-0.2929927E+00)
number of electron 674.0000012 magnetization 69.8627507
augmentation part 188.2794391 magnetization 53.7195754
Broyden mixing:
rms(total) = 0.99745E+01 rms(broyden)= 0.99741E+01
rms(prec ) = 0.10053E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -402112.27915097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20082868
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01097324
eigenvalues EBANDS = -2191.03133232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.58784452 eV
energy without entropy = -436.59881776 energy(sigma->0) = -436.59150227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9695
total energy-change (2. order) : 0.5124642E+02 (-0.1140617E+02)
number of electron 674.0000012 magnetization 67.0180709
augmentation part 199.2359889 magnetization 48.7343211
Broyden mixing:
rms(total) = 0.71085E+01 rms(broyden)= 0.71081E+01
rms(prec ) = 0.74723E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9543
0.9543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -401233.10880300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54978694
PAW double counting = 52087.85875203 -50379.86860834
entropy T*S EENTRO = -0.00641873
eigenvalues EBANDS = -2934.42504393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.34142188 eV
energy without entropy = -385.33500315 energy(sigma->0) = -385.33928230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10259
total energy-change (2. order) :-0.1680083E+03 (-0.1935104E+02)
number of electron 674.0000012 magnetization 64.4063577
augmentation part 191.8941441 magnetization 50.8611406
Broyden mixing:
rms(total) = 0.10040E+02 rms(broyden)= 0.10040E+02
rms(prec ) = 0.12187E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7869
1.2762 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -402068.11723456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.46673204
PAW double counting = 56440.39486380 -54769.15454319
entropy T*S EENTRO = -0.00053541
eigenvalues EBANDS = -2219.59792271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -553.34972689 eV
energy without entropy = -553.34919148 energy(sigma->0) = -553.34954842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10071
total energy-change (2. order) : 0.8964934E+02 (-0.7271202E+01)
number of electron 674.0000013 magnetization 62.3959141
augmentation part 198.8109861 magnetization 50.3208455
Broyden mixing:
rms(total) = 0.76837E+01 rms(broyden)= 0.76834E+01
rms(prec ) = 0.90753E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7384
1.5671 0.4016 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -401845.46653896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.35903692
PAW double counting = 59443.62614039 -57806.21871917
entropy T*S EENTRO = -0.01022834
eigenvalues EBANDS = -2320.64899510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.70039111 eV
energy without entropy = -463.69016277 energy(sigma->0) = -463.69698166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) : 0.6434840E+02 (-0.6110145E+01)
number of electron 674.0000013 magnetization 59.4310429
augmentation part 201.4002904 magnetization 48.5295186
Broyden mixing:
rms(total) = 0.48818E+01 rms(broyden)= 0.48816E+01
rms(prec ) = 0.65499E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8080
1.9866 0.7295 0.3469 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -401436.49599018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.36982624
PAW double counting = 61112.71142091 -59490.94802439
entropy T*S EENTRO = -0.00521053
eigenvalues EBANDS = -2653.64292408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.35198889 eV
energy without entropy = -399.34677835 energy(sigma->0) = -399.35025204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10490
total energy-change (2. order) :-0.2271335E+02 (-0.4737488E+01)
number of electron 674.0000013 magnetization 57.9046288
augmentation part 199.8522352 magnetization 43.9960122
Broyden mixing:
rms(total) = 0.62181E+01 rms(broyden)= 0.62179E+01
rms(prec ) = 0.78923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7337
2.1813 0.7539 0.2921 0.2921 0.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -401687.18418440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.04667728
PAW double counting = 62180.47391168 -60561.35131870
entropy T*S EENTRO = -0.00381284
eigenvalues EBANDS = -2425.70552974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.06534358 eV
energy without entropy = -422.06153074 energy(sigma->0) = -422.06407263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9576
total energy-change (2. order) : 0.5479655E+02 (-0.1151952E+01)
number of electron 674.0000013 magnetization 57.4816266
augmentation part 201.2293880 magnetization 40.9415254
Broyden mixing:
rms(total) = 0.25314E+01 rms(broyden)= 0.25313E+01
rms(prec ) = 0.27989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6785
1.9944 0.6656 0.6656 0.2965 0.2965 0.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -401654.86949595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.95012019
PAW double counting = 62779.45856797 -61166.69220418
entropy T*S EENTRO = -0.01810861
eigenvalues EBANDS = -2399.75658495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.26879239 eV
energy without entropy = -367.25068378 energy(sigma->0) = -367.26275619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) :-0.8632516E+01 (-0.1113377E+01)
number of electron 674.0000013 magnetization 56.0305277
augmentation part 201.0599744 magnetization 39.8508185
Broyden mixing:
rms(total) = 0.24136E+01 rms(broyden)= 0.24135E+01
rms(prec ) = 0.28658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6844
2.1065 0.7178 0.6270 0.6270 0.2812 0.2812 0.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -401612.81704107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.43161592
PAW double counting = 61970.10730441 -60347.37043618
entropy T*S EENTRO = -0.00429299
eigenvalues EBANDS = -2455.90737203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.90130880 eV
energy without entropy = -375.89701581 energy(sigma->0) = -375.89987781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10061
total energy-change (2. order) :-0.4902863E+00 (-0.3307947E+00)
number of electron 674.0000013 magnetization 54.8977182
augmentation part 200.8531750 magnetization 39.0161137
Broyden mixing:
rms(total) = 0.15228E+01 rms(broyden)= 0.15227E+01
rms(prec ) = 0.16121E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6552
2.1227 0.6968 0.6968 0.7334 0.2978 0.2978 0.1504 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -401642.14897871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.69929806
PAW double counting = 62290.86025517 -60671.17376365
entropy T*S EENTRO = -0.01345196
eigenvalues EBANDS = -2421.27386715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.39159511 eV
energy without entropy = -376.37814315 energy(sigma->0) = -376.38711112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10210
total energy-change (2. order) :-0.1575914E+01 (-0.1348311E+00)
number of electron 674.0000013 magnetization 53.1022297
augmentation part 200.7602368 magnetization 36.6602379
Broyden mixing:
rms(total) = 0.13612E+01 rms(broyden)= 0.13611E+01
rms(prec ) = 0.15274E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6296
2.0679 0.7723 0.7723 0.5534 0.5534 0.2729 0.2729 0.1507 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -401667.88027060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.36857334
PAW double counting = 62387.49963625 -60768.84077120
entropy T*S EENTRO = 0.00971618
eigenvalues EBANDS = -2394.78330645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.96750934 eV
energy without entropy = -377.97722552 energy(sigma->0) = -377.97074807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10403
total energy-change (2. order) :-0.3691594E+01 (-0.1272483E+00)
number of electron 674.0000013 magnetization 50.7582741
augmentation part 200.4762920 magnetization 34.8792172
Broyden mixing:
rms(total) = 0.12873E+01 rms(broyden)= 0.12873E+01
rms(prec ) = 0.15188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6600
1.7715 1.1294 1.1294 0.5754 0.5754 0.4952 0.2817 0.2817 0.1505 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -401704.42931844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.68597663
PAW double counting = 62214.00090969 -60593.10872447
entropy T*S EENTRO = 0.00531616
eigenvalues EBANDS = -2362.47217618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.65910346 eV
energy without entropy = -381.66441963 energy(sigma->0) = -381.66087552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10589
total energy-change (2. order) :-0.4183193E+01 (-0.1426394E+00)
number of electron 674.0000013 magnetization 48.2017128
augmentation part 200.2274625 magnetization 32.4968351
Broyden mixing:
rms(total) = 0.88478E+00 rms(broyden)= 0.88475E+00
rms(prec ) = 0.99619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6888
1.8312 1.8312 0.9510 0.5799 0.5799 0.6208 0.2840 0.2840 0.1505 0.2605
0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -401728.98554252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.58476650
PAW double counting = 62015.71114776 -60392.17410518
entropy T*S EENTRO = 0.00751710
eigenvalues EBANDS = -2341.64499343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.84229662 eV
energy without entropy = -385.84981372 energy(sigma->0) = -385.84480232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10459
total energy-change (2. order) :-0.4285690E+01 (-0.8794833E-01)
number of electron 674.0000013 magnetization 46.1928059
augmentation part 200.2078745 magnetization 30.9425901
Broyden mixing:
rms(total) = 0.66243E+00 rms(broyden)= 0.66240E+00
rms(prec ) = 0.68298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6991
1.9411 1.9411 1.0099 0.5845 0.5845 0.5709 0.5709 0.2833 0.2833 0.1505
0.2701 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -401730.27289237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.34550123
PAW double counting = 61972.44670943 -60348.33781480
entropy T*S EENTRO = 0.00142107
eigenvalues EBANDS = -2341.96982391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.12798621 eV
energy without entropy = -390.12940728 energy(sigma->0) = -390.12845990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10625
total energy-change (2. order) :-0.2662104E+01 (-0.6221925E-01)
number of electron 674.0000013 magnetization 43.0011746
augmentation part 200.2317866 magnetization 28.4254228
Broyden mixing:
rms(total) = 0.64057E+00 rms(broyden)= 0.64056E+00
rms(prec ) = 0.65280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7217
2.0323 2.0323 1.0110 0.8001 0.8001 0.6028 0.6028 0.2825 0.2825 0.3330
0.1505 0.2522 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -401725.53248965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.65101306
PAW double counting = 62021.46312091 -60397.97878528
entropy T*S EENTRO = -0.00848177
eigenvalues EBANDS = -2347.04338070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.79009028 eV
energy without entropy = -392.78160851 energy(sigma->0) = -392.78726303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11527
total energy-change (2. order) :-0.3616180E+01 (-0.1158866E+00)
number of electron 674.0000013 magnetization 40.1495561
augmentation part 200.2739494 magnetization 26.8398316
Broyden mixing:
rms(total) = 0.62396E+00 rms(broyden)= 0.62395E+00
rms(prec ) = 0.63785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7506
2.2096 2.2096 1.1139 1.1139 0.7318 0.5930 0.5930 0.4539 0.2827 0.2827
0.3272 0.1505 0.2475 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -401715.82480404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.40479102
PAW double counting = 62066.95074263 -60444.15436100
entropy T*S EENTRO = -0.02274095
eigenvalues EBANDS = -2357.41881098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.40627018 eV
energy without entropy = -396.38352923 energy(sigma->0) = -396.39868986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11642
total energy-change (2. order) :-0.2942559E+01 (-0.9283425E-01)
number of electron 674.0000013 magnetization 36.1653395
augmentation part 200.3021214 magnetization 24.2003093
Broyden mixing:
rms(total) = 0.66289E+00 rms(broyden)= 0.66288E+00
rms(prec ) = 0.68905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7683
2.4257 2.4257 1.2628 1.2628 0.7004 0.5908 0.5908 0.4988 0.3731 0.2831
0.2831 0.1505 0.2501 0.1994 0.2279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -401704.66988147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.53181423
PAW double counting = 62037.52679346 -60414.56230240
entropy T*S EENTRO = -0.02241042
eigenvalues EBANDS = -2369.81175537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.34882883 eV
energy without entropy = -399.32641840 energy(sigma->0) = -399.34135869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12236
total energy-change (2. order) :-0.3636980E+01 (-0.1348926E+00)
number of electron 674.0000013 magnetization 29.9194787
augmentation part 200.2881166 magnetization 19.5363287
Broyden mixing:
rms(total) = 0.61886E+00 rms(broyden)= 0.61886E+00
rms(prec ) = 0.65049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8468
3.4379 2.5164 1.3843 1.3843 0.6049 0.6049 0.7470 0.5895 0.5895 0.2830
0.2830 0.1505 0.3159 0.2530 0.1992 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -401690.83972787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.02765109
PAW double counting = 61972.85826492 -60349.33118647
entropy T*S EENTRO = -0.00394389
eigenvalues EBANDS = -2385.35577978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.98580885 eV
energy without entropy = -402.98186495 energy(sigma->0) = -402.98449422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13065
total energy-change (2. order) :-0.4192640E+01 (-0.2316869E+00)
number of electron 674.0000013 magnetization 23.3140919
augmentation part 200.1394299 magnetization 14.5938096
Broyden mixing:
rms(total) = 0.54922E+00 rms(broyden)= 0.54921E+00
rms(prec ) = 0.59358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0245
6.7297 2.2276 1.4948 1.4948 0.8738 0.6017 0.6017 0.6715 0.6715 0.2829
0.2829 0.3706 0.3159 0.1505 0.2491 0.2000 0.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -401676.19652486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.05704420
PAW double counting = 61876.75031980 -60252.30674558
entropy T*S EENTRO = 0.00220052
eigenvalues EBANDS = -2402.14365622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.17844901 eV
energy without entropy = -407.18064952 energy(sigma->0) = -407.17918251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12820
total energy-change (2. order) :-0.3197201E+01 (-0.1980756E+00)
number of electron 674.0000013 magnetization 21.4312740
augmentation part 199.9995921 magnetization 15.4936187
Broyden mixing:
rms(total) = 0.52390E+00 rms(broyden)= 0.52388E+00
rms(prec ) = 0.55539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0128
7.2488 2.2818 1.5163 1.5163 0.6015 0.6015 0.8007 0.7094 0.7094 0.2829
0.2829 0.3678 0.3284 0.1505 0.2478 0.2031 0.1963 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65262287
Ewald energy TEWEN = 351626.05565696
-Hartree energ DENC = -401661.75814254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.47184529
PAW double counting = 61831.98708600 -60207.46586717
entropy T*S EENTRO = -0.02987623
eigenvalues EBANDS = -2417.23960866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.37565015 eV
energy without entropy = -410.34577393 energy(sigma->0) = -410.36569141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------