iterations/neb0_image02_iter6_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.17 00:26:33
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 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 0.663 0.664 0.001- 11 2.77 3 2.77 2 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.413 0.914 0.001- 4 2.77 3 2.77 1 2.77 11 2.77 8 2.77 15 2.77 23 2.78 21 2.78
19 2.78
3 0.413 0.664 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.78 26 2.78
19 2.78
4 0.163 0.914 0.001- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.78 32 2.78
26 2.78
5 0.913 0.414 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.913 0.164 0.001- 9 2.77 13 2.77 5 2.77 8 2.77 4 2.77 7 2.77 29 2.78 32 2.78
24 2.78
7 0.663 0.414 0.001- 5 2.77 14 2.77 6 2.77 3 2.77 1 2.77 13 2.77 18 2.78 29 2.78
25 2.78
8 0.163 0.164 0.001- 4 2.77 6 2.77 5 2.77 2 2.77 16 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.913 0.914 0.001- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.913 0.664 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.663 0.914 0.001- 10 2.77 1 2.77 15 2.77 13 2.77 2 2.77 9 2.77 21 2.78 30 2.78
17 2.78
12 0.163 0.664 0.001- 16 2.77 10 2.77 3 2.77 9 2.77 14 2.77 4 2.77 28 2.78 26 2.78
27 2.78
13 0.663 0.164 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.78 30 2.78
31 2.78
14 0.413 0.414 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.413 0.164 0.001- 11 2.77 13 2.77 14 2.77 2 2.77 16 2.77 8 2.77 21 2.78 31 2.78
22 2.78
16 0.163 0.414 0.001- 12 2.77 15 2.77 5 2.77 8 2.77 14 2.77 10 2.77 22 2.78 20 2.78
27 2.78
17 0.746 0.747 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 1 2.78 10 2.78 11 2.78
18 0.746 0.497 0.079- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.496 0.747 0.079- 38 2.76 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 18 2.77 25 2.77
26 2.77 3 2.78 1 2.78 2 2.78
20 0.996 0.497 0.079- 36 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77 34 2.78
16 2.78 10 2.78 35 2.78 5 2.78
21 0.496 0.997 0.079- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.78 2 2.78 11 2.78
22 0.246 0.247 0.079- 39 2.77 27 2.77 24 2.77 20 2.77 31 2.77 23 2.77 21 2.77 35 2.77
33 2.77 16 2.78 15 2.78 8 2.78
23 0.246 0.997 0.079- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 26 2.77
22 2.77 2 2.78 8 2.78 4 2.78
24 0.996 0.247 0.079- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77
5 2.78 8 2.78 6 2.78 35 2.78
25 0.496 0.497 0.079- 41 2.76 42 2.77 43 2.77 26 2.77 19 2.77 31 2.77 27 2.77 29 2.77
18 2.77 14 2.78 3 2.78 7 2.78
26 0.246 0.747 0.079- 45 2.76 47 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77
43 2.77 12 2.78 3 2.78 4 2.78
27 0.246 0.497 0.079- 43 2.77 20 2.77 28 2.77 22 2.77 31 2.77 26 2.77 25 2.77 34 2.77
33 2.78 16 2.78 12 2.78 14 2.78
28 0.996 0.747 0.079- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77
12 2.78 10 2.78 9 2.78 34 2.78
29 0.746 0.247 0.079- 42 2.76 44 2.76 48 2.77 30 2.77 18 2.77 32 2.77 25 2.77 31 2.77
24 2.77 13 2.78 6 2.78 7 2.78
30 0.746 0.997 0.079- 37 2.76 40 2.77 48 2.77 32 2.77 29 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 11 2.78 13 2.78
31 0.496 0.247 0.079- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 30 2.77 29 2.77
33 2.78 15 2.78 14 2.78 13 2.78
32 0.996 0.997 0.079- 46 2.76 48 2.76 47 2.77 26 2.77 30 2.77 23 2.77 29 2.77 28 2.77
24 2.77 9 2.78 4 2.78 6 2.78
33 0.329 0.330 0.157- 35 2.76 34 2.76 22 2.77 43 2.77 39 2.77 31 2.78 37 2.78 27 2.78
42 2.78 49 2.79 50 2.80 51 2.81
34 0.080 0.580 0.157- 35 2.76 33 2.76 43 2.77 47 2.77 27 2.77 40 2.78 36 2.78 20 2.78
28 2.78 55 2.79 53 2.80 51 2.82
35 0.080 0.330 0.157- 33 2.76 34 2.76 36 2.77 22 2.77 39 2.77 20 2.78 44 2.78 46 2.78
24 2.78 58 2.80 57 2.80 51 2.80
36 0.830 0.580 0.157- 18 2.76 20 2.76 17 2.77 41 2.77 38 2.77 44 2.77 35 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.580 0.080 0.157- 30 2.76 21 2.76 31 2.77 42 2.77 48 2.77 40 2.77 38 2.78 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.580 0.830 0.157- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 45 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.330 0.080 0.157- 23 2.76 21 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.77
37 2.78 50 2.80 57 2.80 61 2.81
40 0.830 0.830 0.157- 28 2.76 17 2.76 30 2.77 47 2.77 37 2.77 48 2.77 38 2.77 36 2.78
34 2.78 55 2.80 54 2.80 56 2.81
41 0.580 0.580 0.157- 25 2.76 18 2.76 42 2.77 36 2.77 19 2.77 43 2.77 44 2.77 38 2.77
45 2.77 64 2.80 62 2.80 60 2.81
42 0.580 0.330 0.157- 29 2.76 31 2.76 25 2.77 41 2.77 48 2.77 37 2.77 44 2.77 43 2.78
33 2.78 49 2.78 60 2.82 52 2.82
43 0.329 0.580 0.157- 34 2.77 45 2.77 47 2.77 27 2.77 25 2.77 41 2.77 33 2.77 26 2.77
42 2.78 53 2.80 49 2.80 62 2.81
44 0.830 0.330 0.157- 24 2.76 29 2.76 46 2.77 48 2.77 18 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.80 60 2.81 59 2.81
45 0.329 0.830 0.157- 26 2.76 19 2.76 23 2.77 43 2.77 39 2.77 47 2.77 38 2.77 46 2.77
41 2.77 63 2.80 61 2.80 62 2.82
46 0.079 0.080 0.157- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.80 59 2.81 63 2.81
47 0.079 0.830 0.157- 28 2.76 26 2.77 40 2.77 43 2.77 32 2.77 34 2.77 45 2.77 48 2.77
46 2.77 53 2.80 54 2.80 63 2.80
48 0.830 0.080 0.157- 32 2.76 30 2.77 46 2.77 44 2.77 42 2.77 29 2.77 37 2.77 40 2.77
47 2.77 54 2.80 59 2.80 52 2.81
49 0.416 0.411 0.236- 60 2.76 52 2.76 62 2.78 42 2.78 50 2.79 33 2.79 43 2.80 51 2.80
53 2.80
50 0.415 0.161 0.236- 56 2.75 61 2.76 52 2.77 57 2.78 51 2.78 49 2.79 37 2.79 39 2.80
33 2.80
51 0.163 0.411 0.237- 57 2.78 58 2.78 50 2.78 55 2.80 49 2.80 53 2.80 35 2.80 33 2.81
34 2.82
52 0.664 0.162 0.236- 54 2.76 49 2.76 59 2.77 50 2.77 56 2.77 60 2.78 48 2.81 37 2.81
42 2.82
53 0.163 0.664 0.236- 68 2.75 63 2.76 54 2.77 62 2.78 55 2.79 34 2.80 47 2.80 43 2.80
51 2.80 49 2.80
54 0.912 0.913 0.236- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.78 63 2.78 48 2.80 40 2.80
47 2.80
55 0.911 0.664 0.236- 56 2.75 64 2.76 54 2.78 58 2.78 36 2.79 34 2.79 53 2.79 51 2.80
40 2.80
56 0.663 0.912 0.236- 55 2.75 50 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.164 0.161 0.236- 63 2.75 59 2.77 61 2.77 51 2.78 50 2.78 58 2.79 46 2.80 39 2.80
35 2.80
58 0.912 0.412 0.236- 60 2.75 59 2.76 64 2.77 51 2.78 55 2.78 57 2.79 44 2.80 35 2.80
36 2.81
59 0.913 0.162 0.236- 58 2.76 57 2.77 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.664 0.412 0.236- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 41 2.81
42 2.82
61 0.414 0.912 0.236- 62 2.76 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.414 0.663 0.237- 66 2.57 64 2.76 61 2.76 60 2.77 63 2.78 49 2.78 53 2.78 41 2.80
43 2.81 45 2.82
63 0.164 0.913 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80
46 2.81
64 0.663 0.663 0.236- 55 2.76 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.542 0.347 0.323- 69 1.56 66 1.95
66 0.427 0.548 0.315- 69 0.92 65 1.95 67 2.41 62 2.57
67 0.254 0.480 0.324- 70 0.98 68 1.49 66 2.41
68 0.110 0.602 0.323- 70 0.99 67 1.49 53 2.75
69 0.420 0.493 0.337- 66 0.92 65 1.56
70 0.161 0.503 0.314- 67 0.98 68 0.99
71 0.593 0.410 0.383-
72 0.292 0.552 0.396-
73 0.452 0.447 0.393-
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 : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.662569530 0.663917410 0.001148590
0.412571770 0.913902570 0.001139870
0.412583060 0.663908250 0.001153910
0.162576330 0.913926320 0.001131860
0.912575120 0.413890240 0.001148400
0.912573050 0.163905230 0.001137360
0.662581540 0.413905800 0.001137190
0.162563620 0.163901420 0.001143370
0.912566230 0.913928790 0.001148140
0.912562390 0.663919730 0.001147520
0.662571540 0.913905330 0.001143830
0.162571260 0.663911330 0.001150290
0.662594310 0.163892940 0.001141150
0.412590240 0.413903260 0.001151070
0.412586570 0.163900730 0.001150520
0.162576480 0.413904480 0.001143680
0.745924970 0.747200680 0.079258920
0.745923680 0.497230850 0.079251250
0.495922490 0.747224520 0.079275460
0.995989830 0.497227540 0.079296630
0.495903630 0.997213750 0.079257940
0.245892020 0.247293510 0.079285550
0.245938790 0.997227680 0.079244360
0.995972760 0.247296660 0.079291880
0.495877350 0.497246160 0.079266360
0.245911180 0.747209390 0.079270340
0.245868300 0.497221680 0.079305550
0.995969520 0.747127480 0.079277590
0.745919730 0.247221470 0.079253700
0.745918320 0.997224040 0.079260510
0.495825390 0.247267820 0.079278280
0.995940240 0.997176030 0.079263270
0.329137550 0.330205710 0.157339420
0.079966030 0.579689960 0.157472730
0.080046510 0.330330030 0.157405230
0.829520040 0.579777590 0.156850520
0.579806400 0.080091720 0.156802710
0.579680530 0.829839380 0.156878350
0.329611910 0.079723960 0.156842890
0.829614380 0.830053610 0.156755970
0.579669330 0.579630880 0.156937580
0.579852920 0.329823020 0.156733690
0.329430040 0.580155860 0.157174910
0.829798700 0.329679640 0.156810920
0.329489950 0.829916200 0.156876300
0.079287830 0.080058680 0.156731460
0.079469280 0.829851190 0.156942830
0.829593090 0.080100030 0.156928670
0.415783950 0.411486440 0.235765610
0.414614410 0.160594270 0.235929780
0.163128080 0.411458840 0.237167880
0.663796560 0.162053480 0.236470890
0.162810280 0.664398020 0.236233600
0.912467820 0.913323110 0.236064940
0.911128790 0.663650600 0.235811350
0.663202920 0.912420120 0.236158210
0.163524740 0.160964760 0.235980860
0.912088250 0.412417760 0.236066790
0.913406530 0.162379680 0.236256200
0.664040180 0.412301730 0.236469960
0.413636460 0.911975400 0.236192660
0.414357460 0.662774390 0.236530910
0.163582110 0.912861300 0.236099360
0.663124860 0.662507290 0.236282790
0.542125070 0.347119660 0.322535190
0.426928010 0.548269060 0.314803660
0.253778060 0.480075430 0.324329480
0.110124910 0.602244760 0.322956740
0.420499160 0.493050660 0.337269660
0.160725880 0.502590560 0.313876500
0.592722160 0.410077660 0.383361920
0.292495030 0.551517700 0.396144940
0.452186780 0.446746200 0.392882990
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)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
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 = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 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 = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
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 0.03471667 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)
0.66256953 0.66391741 0.00114859
0.41257177 0.91390257 0.00113987
0.41258306 0.66390825 0.00115391
0.16257633 0.91392632 0.00113186
0.91257512 0.41389024 0.00114840
0.91257305 0.16390523 0.00113736
0.66258154 0.41390580 0.00113719
0.16256362 0.16390142 0.00114337
0.91256623 0.91392879 0.00114814
0.91256239 0.66391973 0.00114752
0.66257154 0.91390533 0.00114383
0.16257126 0.66391133 0.00115029
0.66259431 0.16389294 0.00114115
0.41259024 0.41390326 0.00115107
0.41258657 0.16390073 0.00115052
0.16257648 0.41390448 0.00114368
0.74592497 0.74720068 0.07925892
0.74592368 0.49723085 0.07925125
0.49592249 0.74722452 0.07927546
0.99598983 0.49722754 0.07929663
0.49590363 0.99721375 0.07925794
0.24589202 0.24729351 0.07928555
0.24593879 0.99722768 0.07924436
0.99597276 0.24729666 0.07929188
0.49587735 0.49724616 0.07926636
0.24591118 0.74720939 0.07927034
0.24586830 0.49722168 0.07930555
0.99596952 0.74712748 0.07927759
0.74591973 0.24722147 0.07925370
0.74591832 0.99722404 0.07926051
0.49582539 0.24726782 0.07927828
0.99594024 0.99717603 0.07926327
0.32913755 0.33020571 0.15733942
0.07996603 0.57968996 0.15747273
0.08004651 0.33033003 0.15740523
0.82952004 0.57977759 0.15685052
0.57980640 0.08009172 0.15680271
0.57968053 0.82983938 0.15687835
0.32961191 0.07972396 0.15684289
0.82961438 0.83005361 0.15675597
0.57966933 0.57963088 0.15693758
0.57985292 0.32982302 0.15673369
0.32943004 0.58015586 0.15717491
0.82979870 0.32967964 0.15681092
0.32948995 0.82991620 0.15687630
0.07928783 0.08005868 0.15673146
0.07946928 0.82985119 0.15694283
0.82959309 0.08010003 0.15692867
0.41578395 0.41148644 0.23576561
0.41461441 0.16059427 0.23592978
0.16312808 0.41145884 0.23716788
0.66379656 0.16205348 0.23647089
0.16281028 0.66439802 0.23623360
0.91246782 0.91332311 0.23606494
0.91112879 0.66365060 0.23581135
0.66320292 0.91242012 0.23615821
0.16352474 0.16096476 0.23598086
0.91208825 0.41241776 0.23606679
0.91340653 0.16237968 0.23625620
0.66404018 0.41230173 0.23646996
0.41363646 0.91197540 0.23619266
0.41435746 0.66277439 0.23653091
0.16358211 0.91286130 0.23609936
0.66312486 0.66250729 0.23628279
0.54212507 0.34711966 0.32253519
0.42692801 0.54826906 0.31480366
0.25377806 0.48007543 0.32432948
0.11012491 0.60224476 0.32295674
0.42049916 0.49305066 0.33726966
0.16072588 0.50259056 0.31387650
0.59272216 0.41007766 0.38336192
0.29249503 0.55151770 0.39614494
0.45218678 0.44674620 0.39288299
position of ions in cartesian coordinates (Angst):
11.02623420 6.37462728 0.03336931
9.64031430 8.77486894 0.03311597
8.25460861 6.37453933 0.03352387
6.86877170 8.77509697 0.03288326
12.41200803 3.97398227 0.03336379
11.02620583 1.57374206 0.03304305
9.64044065 3.97413167 0.03303811
2.71090571 1.57370548 0.03321766
15.18384786 8.77512069 0.03335624
13.79789272 6.37464956 0.03333822
12.41205187 8.77489544 0.03323102
5.48277004 6.37456891 0.03341870
8.25464859 1.57362406 0.03315316
6.86879820 3.97410728 0.03344136
5.48288114 1.57369885 0.03342538
4.09692759 3.97411900 0.03322666
12.41206416 7.17427465 2.30266275
11.02635476 4.77418019 2.30243992
9.64044400 7.17450355 2.30314328
13.79879462 4.77414840 2.30375832
11.02603755 9.57478428 2.30263428
4.09703911 2.37439768 2.30343642
8.25477977 9.57491803 2.30223975
12.41312618 2.37442792 2.30362032
8.25420115 4.77432718 2.30287890
6.86850992 7.17435828 2.30299453
5.48224029 4.77409214 2.30401747
15.18387712 7.17357181 2.30320516
9.64039662 2.37370598 2.30251110
13.79798227 9.57488308 2.30270895
6.86788280 2.37415101 2.30322521
16.56968398 9.57442211 2.30278913
5.47959350 3.17048220 4.57108957
4.10005727 5.56591434 4.57496254
2.71863540 3.17167586 4.57300151
12.41077285 5.56675573 4.55688584
6.87223955 0.76900358 4.55549685
11.02703225 7.96773315 4.55769437
4.09631978 0.76547252 4.55666417
13.79921124 7.96979008 4.55413894
9.63988992 5.56534709 4.55941515
8.25712813 3.16680778 4.55349165
6.86842232 5.57038770 4.56631015
11.02745700 3.16543112 4.55573537
8.25362034 7.96847074 4.55763481
1.32285743 0.76868634 4.55342686
5.48130598 7.96784654 4.55956767
9.64164549 0.76908337 4.55915629
6.89080903 3.95090210 6.84955951
5.48703441 1.54195175 6.85432904
4.08948585 3.95063710 6.89029883
8.25778086 1.55596241 6.87004959
5.48811797 6.37924188 6.86315575
15.17939924 8.76930523 6.85825577
13.78050663 6.37206550 6.85088836
12.41081873 8.76063514 6.86096548
2.70528232 1.54550903 6.85581304
12.39844753 3.95984420 6.85830951
11.02698973 1.55909443 6.86381233
9.64772036 3.95873013 6.87002257
9.64143524 8.75636514 6.86196634
8.26799571 6.36365254 6.87179332
6.87401879 8.76487115 6.85925575
11.02457416 6.36108797 6.86458483
7.93472631 3.33288211 9.37042505
7.77260963 5.26422542 9.14580546
5.47488564 4.60946179 9.42255350
4.55945713 5.78247508 9.38267209
7.39523321 4.73404394 9.79849693
4.56803697 4.82564164 9.11886922
8.84469564 3.93737564 11.13758823
6.30017339 5.29541736 11.50896579
7.48986423 4.28944997 11.41419828
--------------------------------------------------------------------------------------------------------
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 4658 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4232763E+04 (-0.2538926E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem
Tr[quadrupol] -14430.000496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003035 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530586
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -404004.64865755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55696156
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00398391
eigenvalues EBANDS = 2473.99434801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.76299209 eV
energy without entropy = 4232.76697601 energy(sigma->0) = 4232.76432006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4330905E+04 (-0.3926556E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem
Tr[quadrupol] -14430.000496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003035 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530586
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -404004.64865755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55696156
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00247177
eigenvalues EBANDS = -1856.91661809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.14151833 eV
energy without entropy = -98.14399010 energy(sigma->0) = -98.14234225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3248248E+03 (-0.3029484E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem
Tr[quadrupol] -14430.000496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003035 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530586
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -404004.64865755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55696156
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01906661
eigenvalues EBANDS = -2181.75805278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.96635818 eV
energy without entropy = -422.98542479 energy(sigma->0) = -422.97271371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8791627E+01 (-0.8671987E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem
Tr[quadrupol] -14430.000496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003035 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530586
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -404004.64865755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55696156
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02132576
eigenvalues EBANDS = -2190.55193858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.75798483 eV
energy without entropy = -431.77931059 energy(sigma->0) = -431.76509342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.2974513E+00 (-0.2967530E+00)
number of electron 674.0000012 magnetization 69.9229921
augmentation part 188.0304680 magnetization 52.9752572
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem
Tr[quadrupol] -14430.000496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10156E+02 rms(broyden)= 0.10156E+02
rms(prec ) = 0.10243E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530586
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -404004.64865755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55696156
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02121160
eigenvalues EBANDS = -2190.84927574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.05543615 eV
energy without entropy = -432.07664775 energy(sigma->0) = -432.06250669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9667
total energy-change (2. order) : 0.2216800E+02 (-0.1037550E+02)
number of electron 674.0000014 magnetization 68.1686410
augmentation part 200.9954451 magnetization 53.6510063
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 1.687439 electrons x Angstroem
Tr[quadrupol] -14413.558422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.083302 eV
added-field ion interaction 24.480231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87624E+01 rms(broyden)= 0.87611E+01
rms(prec ) = 0.10151E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6880
0.6880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.04920012
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403060.88323004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.10740803
PAW double counting = 52162.45405068 -50455.22343231
entropy T*S EENTRO = -0.01159386
eigenvalues EBANDS = -3050.73693100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.88743395 eV
energy without entropy = -409.87584009 energy(sigma->0) = -409.88356933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11741
total energy-change (2. order) :-0.5439352E+03 (-0.5301857E+02)
number of electron 674.0000012 magnetization 66.8906083
augmentation part 180.4796828 magnetization 51.8149960
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -8.106021 electrons x Angstroem
Tr[quadrupol] -14423.857682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.922266 eV
added-field ion interaction -335.263667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17211E+02 rms(broyden)= 0.17210E+02
rms(prec ) = 0.23392E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4296
0.7854 0.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1016.46633815
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403905.17859516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.36899307
PAW double counting = 54597.40194754 -52907.88950778
entropy T*S EENTRO = -0.01296071
eigenvalues EBANDS = -2364.33593073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.82262119 eV
energy without entropy = -953.80966049 energy(sigma->0) = -953.81830096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10049
total energy-change (2. order) : 0.4495994E+03 (-0.8710925E+01)
number of electron 674.0000012 magnetization 63.3686463
augmentation part 192.6027771 magnetization 50.5376210
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.579079 electrons x Angstroem
Tr[quadrupol] -14434.537707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.072947 eV
added-field ion interaction -51.176362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10198E+02 rms(broyden)= 0.10198E+02
rms(prec ) = 0.11597E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5279
1.1879 0.2293 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.40296181
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403932.27164048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.53768933
PAW double counting = 56264.83126232 -54595.30834703
entropy T*S EENTRO = -0.01222548
eigenvalues EBANDS = -2152.75997312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -504.22317824 eV
energy without entropy = -504.21095276 energy(sigma->0) = -504.21910308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10421
total energy-change (2. order) :-0.1030386E+03 (-0.8500956E+01)
number of electron 674.0000013 magnetization 60.0058790
augmentation part 194.1772103 magnetization 42.3838803
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -4.531565 electrons x Angstroem
Tr[quadrupol] -14419.178848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.600751 eV
added-field ion interaction -160.383924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11865E+02 rms(broyden)= 0.11865E+02
rms(prec ) = 0.16698E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7058
1.9279 0.4964 0.2941 0.1047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1192.66759606
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403398.72405997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.09697315
PAW double counting = 60326.87268564 -58694.25717512
entropy T*S EENTRO = -0.00923257
eigenvalues EBANDS = -2650.26568856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -607.26180696 eV
energy without entropy = -607.25257439 energy(sigma->0) = -607.25872944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) : 0.2026148E+03 (-0.4779530E+01)
number of electron 674.0000013 magnetization 58.3787046
augmentation part 197.1588343 magnetization 43.9442177
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -4.585354 electrons x Angstroem
Tr[quadrupol] -14463.431106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.615097 eV
added-field ion interaction -189.649483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56926E+01 rms(broyden)= 0.56925E+01
rms(prec ) = 0.81188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6758
1.7568 0.6307 0.6307 0.2532 0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1163.38769109
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -404232.53438363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 383.35577216
PAW double counting = 63751.00505204 -62134.01918331
entropy T*S EENTRO = 0.00283015
eigenvalues EBANDS = -1576.20184990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.64697697 eV
energy without entropy = -404.64980712 energy(sigma->0) = -404.64792035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10397
total energy-change (2. order) : 0.4004691E+02 (-0.2352173E+01)
number of electron 674.0000013 magnetization 57.3210478
augmentation part 199.7558051 magnetization 40.2549995
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -3.368073 electrons x Angstroem
Tr[quadrupol] -14464.816847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.331865 eV
added-field ion interaction -169.449986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30474E+01 rms(broyden)= 0.30470E+01
rms(prec ) = 0.33553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6509
1.7543 0.7156 0.7156 0.1073 0.2449 0.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1183.87042080
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -404181.60183211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 384.45493695
PAW double counting = 63339.82216326 -61715.25935210
entropy T*S EENTRO = 0.00573177
eigenvalues EBANDS = -1616.24922998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.60006700 eV
energy without entropy = -364.60579877 energy(sigma->0) = -364.60197759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10385
total energy-change (2. order) : 0.3453307E+01 (-0.1129191E+01)
number of electron 674.0000013 magnetization 56.2019898
augmentation part 201.2120812 magnetization 40.3267046
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -1.726707 electrons x Angstroem
Tr[quadrupol] -14455.404319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.087224 eV
added-field ion interaction -86.871782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21797E+01 rms(broyden)= 0.21791E+01
rms(prec ) = 0.23871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6329
1.9329 0.6648 0.6648 0.1073 0.2621 0.4121 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1266.69326473
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403935.82038640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.86929840
PAW double counting = 63138.70887349 -61516.49013526
entropy T*S EENTRO = -0.01060020
eigenvalues EBANDS = -1934.45416888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.14675971 eV
energy without entropy = -361.13615951 energy(sigma->0) = -361.14322631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) :-0.1171787E+01 (-0.4194868E+00)
number of electron 674.0000013 magnetization 55.3658732
augmentation part 201.1219589 magnetization 39.3474427
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -1.301419 electrons x Angstroem
Tr[quadrupol] -14451.537252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049549 eV
added-field ion interaction -69.358175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16900E+01 rms(broyden)= 0.16899E+01
rms(prec ) = 0.17642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6154
1.9569 0.6829 0.6829 0.4748 0.4748 0.1073 0.2929 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.24454715
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403875.46236373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.99700862
PAW double counting = 63406.13293142 -61787.15650256
entropy T*S EENTRO = -0.00466124
eigenvalues EBANDS = -2007.42660119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.31854711 eV
energy without entropy = -362.31388586 energy(sigma->0) = -362.31699336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10339
total energy-change (2. order) :-0.1357034E+01 (-0.1595420E+00)
number of electron 674.0000013 magnetization 54.3974051
augmentation part 200.9429309 magnetization 38.4053075
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -1.111860 electrons x Angstroem
Tr[quadrupol] -14449.469787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036166 eV
added-field ion interaction -59.255774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15190E+01 rms(broyden)= 0.15190E+01
rms(prec ) = 0.15854E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6143
1.9296 0.7678 0.7678 0.5656 0.5656 0.1073 0.3270 0.2489 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.36033156
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403848.16061518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.62880864
PAW double counting = 63353.98196332 -61735.07799132
entropy T*S EENTRO = -0.01049038
eigenvalues EBANDS = -2044.75468180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.67558073 eV
energy without entropy = -363.66509035 energy(sigma->0) = -363.67208394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10342
total energy-change (2. order) :-0.2934476E+01 (-0.1064015E+00)
number of electron 674.0000013 magnetization 51.1585317
augmentation part 200.7899047 magnetization 35.0282532
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.859876 electrons x Angstroem
Tr[quadrupol] -14447.003592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021631 eV
added-field ion interaction -45.826495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13752E+01 rms(broyden)= 0.13752E+01
rms(prec ) = 0.14853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6907
1.9152 1.1147 1.1147 0.6845 0.6845 0.4938 0.1073 0.3303 0.2573 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.80414533
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403805.42605945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35850423
PAW double counting = 63098.62293515 -61478.46912751
entropy T*S EENTRO = -0.00517504
eigenvalues EBANDS = -2102.85237424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.61005711 eV
energy without entropy = -366.60488207 energy(sigma->0) = -366.60833210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12206
total energy-change (2. order) :-0.9930779E+01 (-0.3515036E+00)
number of electron 674.0000013 magnetization 47.8893416
augmentation part 200.5377333 magnetization 32.1980338
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.005886 electrons x Angstroem
Tr[quadrupol] -14437.856061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.436589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11659E+01 rms(broyden)= 0.11658E+01
rms(prec ) = 0.12673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7055
2.0001 1.2285 1.2285 0.7145 0.7145 0.6825 0.1073 0.3402 0.2558 0.2854
0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.21568038
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403638.45743680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.59559459
PAW double counting = 62774.94889161 -61155.50943792
entropy T*S EENTRO = -0.00288463
eigenvalues EBANDS = -2316.68833790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.54083626 eV
energy without entropy = -376.53795163 energy(sigma->0) = -376.53987471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11881
total energy-change (2. order) :-0.6119978E+01 (-0.2936958E+00)
number of electron 674.0000013 magnetization 47.3538145
augmentation part 200.8989395 magnetization 32.5611538
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.677672 electrons x Angstroem
Tr[quadrupol] -14429.854070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013435 eV
added-field ion interaction 52.291295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14304E+01 rms(broyden)= 0.14294E+01
rms(prec ) = 0.14971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6666
1.8440 1.2998 1.2998 0.7248 0.7248 0.7459 0.1073 0.3282 0.3033 0.2510
0.2042 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.93013105
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403476.84412252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.63404606
PAW double counting = 62651.50469610 -61034.11052972
entropy T*S EENTRO = -0.00876325
eigenvalues EBANDS = -2531.12336689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.66081474 eV
energy without entropy = -382.65205149 energy(sigma->0) = -382.65789366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10130
total energy-change (2. order) : 0.4750965E+00 (-0.3187811E-01)
number of electron 674.0000013 magnetization 43.8632278
augmentation part 200.6632203 magnetization 29.0683080
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.608550 electrons x Angstroem
Tr[quadrupol] -14429.803655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010834 eV
added-field ion interaction 48.773323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97530E+00 rms(broyden)= 0.97520E+00
rms(prec ) = 0.10171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7067
1.7945 1.5420 1.5420 0.8462 0.8462 0.6560 0.4569 0.1073 0.3428 0.3428
0.2548 0.2548 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.41476024
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403481.30211646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.73320324
PAW double counting = 62560.77074230 -60942.84019209
entropy T*S EENTRO = -0.01366234
eigenvalues EBANDS = -2523.30554754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.18571823 eV
energy without entropy = -382.17205589 energy(sigma->0) = -382.18116411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12593
total energy-change (2. order) :-0.6547035E+01 (-0.2374302E+00)
number of electron 674.0000013 magnetization 43.2150302
augmentation part 200.7766731 magnetization 29.5506749
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.999605 electrons x Angstroem
Tr[quadrupol] -14423.180726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029232 eV
added-field ion interaction 74.150264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15630E+01 rms(broyden)= 0.15627E+01
rms(prec ) = 0.17707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6919
1.7848 1.7848 1.3958 0.8869 0.8869 0.6676 0.4589 0.4589 0.1073 0.3591
0.2560 0.2560 0.2000 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.77330357
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403376.68942187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.53184266
PAW double counting = 62304.04758669 -60685.69467429
entropy T*S EENTRO = -0.01417181
eigenvalues EBANDS = -2657.04431278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.73275341 eV
energy without entropy = -388.71858160 energy(sigma->0) = -388.72802947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10502
total energy-change (2. order) : 0.6342090E+00 (-0.2871112E-01)
number of electron 674.0000013 magnetization 40.3665937
augmentation part 200.6990841 magnetization 26.8843348
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.945974 electrons x Angstroem
Tr[quadrupol] -14423.312968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026179 eV
added-field ion interaction 67.349516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14252E+01 rms(broyden)= 0.14252E+01
rms(prec ) = 0.16154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7525
2.1868 2.1868 1.0969 1.0969 1.0217 0.6530 0.6530 0.6455 0.1073 0.3281
0.3281 0.2651 0.2651 0.2513 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.97560818
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403392.22890966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.00414572
PAW double counting = 62236.45480684 -60617.20129359
entropy T*S EENTRO = -0.01903466
eigenvalues EBANDS = -2635.44096167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.09854442 eV
energy without entropy = -388.07950976 energy(sigma->0) = -388.09219953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14238
total energy-change (2. order) :-0.1197398E+03 (-0.2592164E+02)
number of electron 674.0000013 magnetization 39.8182546
augmentation part 199.9982261 magnetization 28.1015694
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.853300 electrons x Angstroem
Tr[quadrupol] -14423.965967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021301 eV
added-field ion interaction 55.659693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13657E+01 rms(broyden)= 0.13650E+01
rms(prec ) = 0.14865E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7222
2.2202 2.2202 1.1401 1.1401 0.9932 0.6811 0.6811 0.6629 0.1073 0.3341
0.3341 0.2607 0.2607 0.2463 0.2020 0.0718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.29066291
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403440.15909637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.15988620
PAW double counting = 62050.88808183 -60429.76761849
entropy T*S EENTRO = -0.00694226
eigenvalues EBANDS = -2695.60041640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -507.83834815 eV
energy without entropy = -507.83140590 energy(sigma->0) = -507.83603407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12579
total energy-change (2. order) : 0.1160413E+03 (-0.4686304E+00)
number of electron 674.0000013 magnetization 38.7254483
augmentation part 200.2719981 magnetization 26.6829932
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.853503 electrons x Angstroem
Tr[quadrupol] -14424.202333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021311 eV
added-field ion interaction 55.672882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78075E+00 rms(broyden)= 0.78020E+00
rms(prec ) = 0.86165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6993
2.1031 2.1031 1.1822 1.1822 1.1958 0.6736 0.6736 0.7101 0.1073 0.3529
0.3529 0.2572 0.2572 0.2519 0.2030 0.2162 0.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.30384193
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403444.55422230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.62114711
PAW double counting = 62022.54549901 -60400.94034726
entropy T*S EENTRO = -0.00901334
eigenvalues EBANDS = -2574.12108956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.79709000 eV
energy without entropy = -391.78807666 energy(sigma->0) = -391.79408555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13935
total energy-change (2. order) :-0.4631231E+02 (-0.1077948E+02)
number of electron 674.0000013 magnetization 38.6211114
augmentation part 199.8320914 magnetization 27.6078252
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.860578 electrons x Angstroem
Tr[quadrupol] -14424.436638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021666 eV
added-field ion interaction 56.134396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12775E+01 rms(broyden)= 0.12769E+01
rms(prec ) = 0.13528E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6616
2.0817 2.0817 1.1813 1.1813 1.2292 0.6714 0.6714 0.7156 0.3526 0.3526
0.1073 0.2558 0.2558 0.2464 0.1997 0.1997 0.0829 0.0422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.76500122
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403451.82052320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.17368624
PAW double counting = 62013.62576718 -60391.97019115
entropy T*S EENTRO = -0.00521811
eigenvalues EBANDS = -2613.23501219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -438.10939558 eV
energy without entropy = -438.10417747 energy(sigma->0) = -438.10765621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12168
total energy-change (2. order) : 0.4586967E+02 (-0.2606439E+00)
number of electron 674.0000013 magnetization 38.6353518
augmentation part 200.2191021 magnetization 27.0171716
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.858019 electrons x Angstroem
Tr[quadrupol] -14424.513337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021537 eV
added-field ion interaction 55.967476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69236E+00 rms(broyden)= 0.69147E+00
rms(prec ) = 0.73241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6316
2.0990 2.0990 1.1816 1.1816 1.2062 0.6723 0.6723 0.7151 0.3534 0.3534
0.1073 0.2557 0.2557 0.2472 0.2034 0.2034 0.1009 0.0489 0.0440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.59820955
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403452.50712043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.81131612
PAW double counting = 62015.04701474 -60393.28495594
entropy T*S EENTRO = -0.00785975
eigenvalues EBANDS = -2566.25342307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.23972436 eV
energy without entropy = -392.23186461 energy(sigma->0) = -392.23710444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11546
total energy-change (2. order) : 0.3334810E+00 (-0.3746743E-01)
number of electron 674.0000013 magnetization 37.7401319
augmentation part 200.2264802 magnetization 26.0997268
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.858821 electrons x Angstroem
Tr[quadrupol] -14424.501508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021578 eV
added-field ion interaction 56.019784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69901E+00 rms(broyden)= 0.69898E+00
rms(prec ) = 0.73991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6437
2.3277 2.3277 1.2297 1.2297 0.8025 0.8025 0.6682 0.6682 0.3391 0.3391
0.3425 0.3425 0.1073 0.2566 0.2566 0.2399 0.2019 0.1727 0.1727 0.0461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.65047771
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403452.14841889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.98901492
PAW double counting = 62013.24199401 -60391.42164873
entropy T*S EENTRO = -0.00772453
eigenvalues EBANDS = -2566.56703223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.90624332 eV
energy without entropy = -391.89851878 energy(sigma->0) = -391.90366847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12661
total energy-change (2. order) :-0.1171713E+01 (-0.2529652E-01)
number of electron 674.0000013 magnetization 36.1163430
augmentation part 200.1928692 magnetization 24.7604102
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.880008 electrons x Angstroem
Tr[quadrupol] -14424.375892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022655 eV
added-field ion interaction 54.776196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67577E+00 rms(broyden)= 0.67575E+00
rms(prec ) = 0.69988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6785
2.8153 2.1192 1.2143 1.2143 0.8605 0.8605 0.7912 0.7912 0.5907 0.5907
0.3567 0.3567 0.1073 0.2627 0.2627 0.2564 0.2110 0.2023 0.1694 0.1694
0.0461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.40581140
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403453.69539842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.06130168
PAW double counting = 61990.47238928 -60368.47707117
entropy T*S EENTRO = -0.00942638
eigenvalues EBANDS = -2564.19265738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.07795658 eV
energy without entropy = -393.06853020 energy(sigma->0) = -393.07481445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15694
total energy-change (2. order) :-0.1063522E+01 ( 0.4901981E+02)
number of electron 674.0000013 magnetization 36.1256078
augmentation part 200.2308090 magnetization 25.2007075
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.887069 electrons x Angstroem
Tr[quadrupol] -14424.279820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023020 eV
added-field ion interaction 52.569046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14774E+01 rms(broyden)= 0.14766E+01
rms(prec ) = 0.14951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6486
2.8163 2.1158 1.2154 1.2154 0.8677 0.8677 0.7920 0.7920 0.5892 0.5892
0.3570 0.3570 0.1073 0.2630 0.2630 0.2566 0.2113 0.2023 0.1699 0.1699
0.0059 0.0461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.19829667
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403449.68517275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.64001938
PAW double counting = 62011.94742596 -60389.48679234
entropy T*S EENTRO = -0.01040912
eigenvalues EBANDS = -2566.10194069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.14147847 eV
energy without entropy = -394.13106935 energy(sigma->0) = -394.13800877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14614
total energy-change (2. order) :-0.1031135E+00 (-0.1001586E+01)
number of electron 674.0000013 magnetization 35.1887154
augmentation part 200.1520368 magnetization 24.3094961
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.886800 electrons x Angstroem
Tr[quadrupol] -14424.257494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023006 eV
added-field ion interaction 52.553081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85589E+00 rms(broyden)= 0.85514E+00
rms(prec ) = 0.88817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6409
2.9504 2.1025 1.1423 1.1423 1.0281 1.0281 0.7851 0.7851 0.5996 0.5996
0.3587 0.3587 0.1073 0.2613 0.2545 0.2545 0.1744 0.1744 0.2017 0.2017
0.1789 0.0461 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.18234591
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403449.75050036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.28079239
PAW double counting = 62012.21054186 -60389.50990985
entropy T*S EENTRO = -0.01075956
eigenvalues EBANDS = -2567.00419679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.24459199 eV
energy without entropy = -394.23383242 energy(sigma->0) = -394.24100546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16064
total energy-change (2. order) : 0.4014533E+00 ( 0.1645034E+03)
number of electron 674.0000013 magnetization 33.3772376
augmentation part 200.1734209 magnetization 22.8771067
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.894544 electrons x Angstroem
Tr[quadrupol] -14424.079956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023410 eV
added-field ion interaction 50.343068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75629E+00 rms(broyden)= 0.75605E+00
rms(prec ) = 0.78231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6478
3.1261 2.0285 1.3220 1.3220 1.0614 1.0614 0.7811 0.7811 0.6174 0.6174
0.3596 0.3596 0.1073 0.2037 0.2037 0.2623 0.2431 0.2431 0.2183 0.2030
0.1863 0.1863 0.0461 0.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.97192894
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403446.04439790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.49835009
PAW double counting = 62028.81664836 -60407.55238704
entropy T*S EENTRO = -0.01210572
eigenvalues EBANDS = -2565.87826987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.84313870 eV
energy without entropy = -393.83103298 energy(sigma->0) = -393.83910346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14704
total energy-change (2. order) :-0.3267940E+01 (-0.1258254E+01)
number of electron 674.0000013 magnetization 25.6932387
augmentation part 200.1236423 magnetization 15.8815218
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.840231 electrons x Angstroem
Tr[quadrupol] -14424.392080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020654 eV
added-field ion interaction 47.286436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71434E+00 rms(broyden)= 0.71417E+00
rms(prec ) = 0.75888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7488
4.8730 1.8996 1.7636 1.7636 1.1277 1.1277 0.7645 0.7645 0.6631 0.6631
0.3801 0.3801 0.3130 0.3130 0.3089 0.1073 0.2550 0.2550 0.1802 0.1802
0.2008 0.1923 0.1923 0.0064 0.0461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.91805373
Ewald energy TEWEN = 353521.40646111
-Hartree energ DENC = -403446.13373026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.80879853
PAW double counting = 62063.16321916 -60441.71187135
entropy T*S EENTRO = -0.01883257
eigenvalues EBANDS = -2564.49381047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.11107882 eV
energy without entropy = -397.09224625 energy(sigma->0) = -397.10480129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR in EDDIAG: call to ZHEEV/ZHEEVX/DSYEV/DSYEVX failed! error |
| code was 1 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------