iterations/neb1_max2_image03_iter7_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 2024.09.26 19:17:31
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 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 26 2.79 23 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 28 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 19 2.77 36 2.77 40 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 5 2.80 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 25 2.78 26 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 24 2.77 28 2.77 17 2.77 22 2.77 27 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 17 2.77 39 2.77 38 2.77 31 2.77 37 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 31 2.77 23 2.77 39 2.77 21 2.77 24 2.77
20 2.77 15 2.80 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.76 20 2.77 22 2.77 18 2.77 29 2.77 46 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 42 2.77 31 2.77 27 2.77 26 2.78 29 2.78
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.78 19 2.78 23 2.78
47 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 17 2.77 30 2.77 27 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.77 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 31 2.77 29 2.77 17 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 47 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.329 0.158- 49 2.76 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.78 42 2.78
35 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 33 2.78 47 2.78 40 2.78
43 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 44 2.76 22 2.76 51 2.76 46 2.77 39 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77
38 2.78 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 21 2.77 38 2.77 42 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 41 2.77 21 2.77 17 2.77 45 2.77 37 2.77 19 2.77 40 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 37 2.77 46 2.77 23 2.77
38 2.77 50 2.80 61 2.80 57 2.81
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.75 36 2.76 62 2.76 25 2.76 19 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 25 2.77 37 2.77 41 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.79 49 2.80
44 0.829 0.327 0.158- 46 2.76 24 2.76 35 2.76 29 2.77 48 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.79 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.79 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.77 48 2.77 43 2.77 45 2.77 40 2.77 46 2.77 34 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 42 2.77 40 2.77 44 2.77 32 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.410 0.235- 66 2.70 33 2.76 52 2.77 50 2.77 42 2.78 60 2.79 53 2.79 51 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.411 0.236- 58 2.75 57 2.76 35 2.76 55 2.78 50 2.78 33 2.79 53 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 54 2.76 49 2.77 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.662 0.235- 47 2.76 54 2.77 63 2.78 49 2.79 55 2.79 51 2.79 62 2.79 34 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 47 2.81
40 2.81
55 0.910 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 58 2.78 40 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 66 2.77 64 2.77 52 2.78 49 2.79 44 2.79 62 2.80
42 2.80 41 2.80
61 0.411 0.912 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.664 0.235- 66 2.11 61 2.75 64 2.75 45 2.76 41 2.76 63 2.76 43 2.79 53 2.79
60 2.80 49 2.82
63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.558 0.382 0.324- 69 1.43 71 1.49 66 1.88
66 0.454 0.563 0.299- 69 1.11 65 1.88 62 2.11 49 2.70 60 2.77
67 0.249 0.503 0.329- 70 0.99 68 1.59
68 0.103 0.643 0.328- 70 0.98 67 1.59
69 0.437 0.515 0.330- 66 1.11 65 1.43
70 0.151 0.545 0.319- 68 0.98 67 0.99
71 0.605 0.362 0.372- 65 1.49
72 0.319 0.495 0.393-
73 0.476 0.442 0.400-
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 : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660787100 0.663086210 0.000690780
0.411012720 0.913075530 0.000514250
0.410998410 0.663157940 0.000718920
0.160801220 0.913136720 0.000900340
0.910770180 0.412947660 0.000736940
0.911160810 0.162742150 0.001041800
0.661071540 0.412940220 0.000806890
0.161074520 0.163010830 0.000739210
0.910820910 0.913057290 0.001032760
0.910550050 0.663207370 0.000574230
0.660789110 0.912979920 0.000745920
0.160783190 0.663144760 0.000568610
0.661059400 0.162693150 0.000911660
0.411189090 0.412800450 0.000696840
0.411049460 0.162828990 0.000914370
0.160970050 0.412834050 0.000634410
0.744396850 0.745896680 0.079778080
0.744799370 0.495560070 0.079782560
0.494541080 0.746187560 0.079655960
0.994420300 0.495799720 0.079427050
0.494655210 0.995776680 0.079948200
0.244901340 0.246042140 0.079954710
0.244664110 0.996354800 0.079655300
0.995124470 0.245568930 0.079921740
0.494749250 0.495726150 0.079559610
0.244324930 0.745901720 0.079569220
0.244652480 0.495583510 0.079386230
0.994512370 0.745698960 0.079698430
0.744991490 0.245337660 0.079884750
0.744384110 0.995774140 0.080071300
0.494634180 0.245747510 0.079942190
0.994846800 0.995338230 0.080301990
0.328558960 0.328529140 0.157613300
0.077798500 0.578367560 0.156730330
0.077961470 0.328371490 0.157483240
0.827983010 0.578154350 0.157309880
0.578085350 0.078741350 0.157912900
0.577998470 0.828769700 0.157720230
0.327889180 0.079140610 0.157772120
0.827742220 0.829377250 0.157528520
0.578819490 0.578463610 0.157134880
0.579413720 0.328106280 0.157244670
0.328172080 0.578907090 0.156682550
0.829232130 0.327448490 0.157573150
0.327104280 0.830586160 0.156982250
0.077999990 0.078807020 0.157917650
0.078201310 0.828518840 0.157889470
0.828494320 0.078403460 0.158015720
0.412360750 0.410320920 0.235286190
0.411641030 0.160602360 0.237082940
0.159732000 0.410794750 0.235664660
0.661990570 0.161021720 0.237022850
0.161266820 0.661945860 0.235482400
0.910972700 0.911853730 0.237234280
0.909512320 0.662451990 0.235512790
0.661216430 0.911844970 0.237082630
0.161208380 0.161099520 0.237086300
0.910974730 0.411443940 0.236803300
0.911599270 0.161271320 0.237321290
0.663211370 0.411306360 0.236257990
0.411347250 0.912387980 0.236915400
0.411931920 0.664459060 0.234616710
0.161440340 0.912357620 0.237046700
0.661494760 0.662034930 0.236866080
0.558377530 0.382499080 0.323523760
0.453945430 0.563268670 0.299179740
0.249440690 0.503024660 0.328865930
0.103089890 0.642863040 0.327964970
0.436689580 0.515269410 0.329976840
0.151249660 0.544582180 0.318583990
0.605075910 0.361695290 0.372258230
0.319390130 0.495290930 0.393381890
0.476064090 0.441999000 0.400487440
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 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
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 0.970587
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 = 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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 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)
0.66078710 0.66308621 0.00069078
0.41101272 0.91307553 0.00051425
0.41099841 0.66315794 0.00071892
0.16080122 0.91313672 0.00090034
0.91077018 0.41294766 0.00073694
0.91116081 0.16274215 0.00104180
0.66107154 0.41294022 0.00080689
0.16107452 0.16301083 0.00073921
0.91082091 0.91305729 0.00103276
0.91055005 0.66320737 0.00057423
0.66078911 0.91297992 0.00074592
0.16078319 0.66314476 0.00056861
0.66105940 0.16269315 0.00091166
0.41118909 0.41280045 0.00069684
0.41104946 0.16282899 0.00091437
0.16097005 0.41283405 0.00063441
0.74439685 0.74589668 0.07977808
0.74479937 0.49556007 0.07978256
0.49454108 0.74618756 0.07965596
0.99442030 0.49579972 0.07942705
0.49465521 0.99577668 0.07994820
0.24490134 0.24604214 0.07995471
0.24466411 0.99635480 0.07965530
0.99512447 0.24556893 0.07992174
0.49474925 0.49572615 0.07955961
0.24432493 0.74590172 0.07956922
0.24465248 0.49558351 0.07938623
0.99451237 0.74569896 0.07969843
0.74499149 0.24533766 0.07988475
0.74438411 0.99577414 0.08007130
0.49463418 0.24574751 0.07994219
0.99484680 0.99533823 0.08030199
0.32855896 0.32852914 0.15761330
0.07779850 0.57836756 0.15673033
0.07796147 0.32837149 0.15748324
0.82798301 0.57815435 0.15730988
0.57808535 0.07874135 0.15791290
0.57799847 0.82876970 0.15772023
0.32788918 0.07914061 0.15777212
0.82774222 0.82937725 0.15752852
0.57881949 0.57846361 0.15713488
0.57941372 0.32810628 0.15724467
0.32817208 0.57890709 0.15668255
0.82923213 0.32744849 0.15757315
0.32710428 0.83058616 0.15698225
0.07799999 0.07880702 0.15791765
0.07820131 0.82851884 0.15788947
0.82849432 0.07840346 0.15801572
0.41236075 0.41032092 0.23528619
0.41164103 0.16060236 0.23708294
0.15973200 0.41079475 0.23566466
0.66199057 0.16102172 0.23702285
0.16126682 0.66194586 0.23548240
0.91097270 0.91185373 0.23723428
0.90951232 0.66245199 0.23551279
0.66121643 0.91184497 0.23708263
0.16120838 0.16109952 0.23708630
0.91097473 0.41144394 0.23680330
0.91159927 0.16127132 0.23732129
0.66321137 0.41130636 0.23625799
0.41134725 0.91238798 0.23691540
0.41193192 0.66445906 0.23461671
0.16144034 0.91235762 0.23704670
0.66149476 0.66203493 0.23686608
0.55837753 0.38249908 0.32352376
0.45394543 0.56326867 0.29917974
0.24944069 0.50302466 0.32886593
0.10308989 0.64286304 0.32796497
0.43668958 0.51526941 0.32997684
0.15124966 0.54458218 0.31858399
0.60507591 0.36169529 0.37225823
0.31939013 0.49529093 0.39338189
0.47606409 0.44199900 0.40048744
position of ions in cartesian coordinates (Angst):
11.00186453 6.36664637 0.02006883
9.61844429 8.76692792 0.01494020
8.23288019 6.36733509 0.02088636
6.84471387 8.76751544 0.02615705
12.38677136 3.96493198 0.02140988
11.00410071 1.56257467 0.03026680
9.61834651 3.96486055 0.02344210
2.68945918 1.56515441 0.02147583
15.15966610 8.76675279 0.03000417
13.77163278 6.36780969 0.01668277
12.38715989 8.76600992 0.02167078
5.45869625 6.36720854 0.01651949
8.23098001 1.56210420 0.02648592
6.84715022 3.96351854 0.02024488
5.45989807 1.56340847 0.02656465
4.07318325 3.96384115 0.01843114
12.38789302 7.16175411 2.31774565
11.00462744 4.75813804 2.31787580
9.61937981 7.16454700 2.31419777
13.77347797 4.76043905 2.30754738
11.00422975 9.56098602 2.32268805
4.07911852 2.36238256 2.32287718
8.23580846 9.56653686 2.31417859
12.39414337 2.35783902 2.32191932
8.23326767 4.75973266 2.31139857
6.84367409 7.16180250 2.31167776
5.45967933 4.75836310 2.30636146
15.15980247 7.15985569 2.31543162
9.61966225 2.35561847 2.32084467
13.77293476 9.56096163 2.32626440
6.84624802 2.35955366 2.32251344
16.54737287 9.55677623 2.33296650
5.46388459 3.15438449 4.57904653
4.06869528 5.55321717 4.55339412
2.68466160 3.15287081 4.57526797
12.38473325 5.55117002 4.57023145
6.84567256 0.75603794 4.58775063
11.00245336 7.95746243 4.58215310
4.07398617 0.75987145 4.58366063
13.77470501 7.96329584 4.57658346
9.62399684 5.55413940 4.56514727
8.24274188 3.15032438 4.56833694
6.84755273 5.55839749 4.55200600
11.00880693 3.14400859 4.57788007
8.23088427 7.97490323 4.56071300
1.30164072 0.75666847 4.58788863
5.45986209 7.95505378 4.58706993
9.62005844 0.75279367 4.59073780
6.84639515 3.93971124 6.83563133
5.45411354 1.54202940 6.88783125
4.04815236 3.94426074 6.84662680
8.23203831 1.54605590 6.88608549
5.45741217 6.35569726 6.84133170
15.15467711 8.75519676 6.89222804
13.75594016 6.36055688 6.84221461
12.38560601 8.75511265 6.88782224
2.68034803 1.54680290 6.88792887
12.38070339 3.95049396 6.87970703
11.00080840 1.54845245 6.89475589
9.63301337 3.94917298 6.86386446
9.61834180 8.76032638 6.88296381
8.25044261 6.37982784 6.81618132
6.84748083 8.76003488 6.88677839
11.00388257 6.35655247 6.88153094
8.31103948 3.67257883 9.39914557
8.15529837 5.40824463 8.69189307
5.55401537 4.82980957 9.55434849
4.70662578 6.17247287 9.52817343
7.69790305 4.94737799 9.58662311
4.69575333 5.22882561 9.25563333
8.71345495 3.47283049 10.81499947
6.28666620 4.75555388 11.42869274
7.72827347 4.24386948 11.63512611
--------------------------------------------------------------------------------------------------------
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 4617 (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) : 0.4217724E+04 (-0.2537416E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14397.240192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742294
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403647.93751616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.90387001
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00015956
eigenvalues EBANDS = 2482.84798136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.72405767 eV
energy without entropy = 4217.72389811 energy(sigma->0) = 4217.72400448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4319238E+04 (-0.3915825E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14397.240192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742294
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403647.93751616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.90387001
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00290350
eigenvalues EBANDS = -1836.39249910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.51367885 eV
energy without entropy = -101.51658235 energy(sigma->0) = -101.51464668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3233406E+03 (-0.3016279E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14397.240192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742294
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403647.93751616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.90387001
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01002726
eigenvalues EBANDS = -2159.74027130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.85432729 eV
energy without entropy = -424.86435455 energy(sigma->0) = -424.85766971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10712
total energy-change (2. order) :-0.8696521E+01 (-0.8587879E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14397.240192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742294
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403647.93751616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.90387001
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01083737
eigenvalues EBANDS = -2168.43760284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.55084871 eV
energy without entropy = -433.56168609 energy(sigma->0) = -433.55446117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.2988631E+00 (-0.2981381E+00)
number of electron 674.0000009 magnetization 69.8637824
augmentation part 188.1485252 magnetization 53.6387366
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14397.240192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97571E+01 rms(broyden)= 0.97567E+01
rms(prec ) = 0.98391E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742294
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403647.93751616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.90387001
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01085132
eigenvalues EBANDS = -2168.73647985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.84971178 eV
energy without entropy = -433.86056310 energy(sigma->0) = -433.85332889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9653
total energy-change (2. order) : 0.4029953E+02 (-0.1070023E+02)
number of electron 674.0000010 magnetization 67.8187938
augmentation part 200.4382127 magnetization 52.1580656
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 1.064931 electrons x Angstroem
Tr[quadrupol] -14383.322314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033178 eV
added-field ion interaction 12.125011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79987E+01 rms(broyden)= 0.79975E+01
rms(prec ) = 0.88693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7307
0.7307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.74413675
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -402777.53836281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01716783
PAW double counting = 51873.19711202 -50165.20433998
entropy T*S EENTRO = 0.00901786
eigenvalues EBANDS = -2925.17513285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.55018492 eV
energy without entropy = -393.55920278 energy(sigma->0) = -393.55319087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11499
total energy-change (2. order) :-0.4264007E+03 (-0.4130806E+02)
number of electron 674.0000008 magnetization 66.5365420
augmentation part 181.4962128 magnetization 46.6277993
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -7.044751 electrons x Angstroem
Tr[quadrupol] -14397.928312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.451893 eV
added-field ion interaction -269.379582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14808E+02 rms(broyden)= 0.14807E+02
rms(prec ) = 0.20451E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4951
0.8662 0.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1082.82082861
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403643.46292772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.83846788
PAW double counting = 54619.34024038 -52932.65799394
entropy T*S EENTRO = 0.00145514
eigenvalues EBANDS = -2172.23114124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -819.95085465 eV
energy without entropy = -819.95230979 energy(sigma->0) = -819.95133969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10018
total energy-change (2. order) : 0.3406168E+03 (-0.1027671E+02)
number of electron 674.0000010 magnetization 62.8795406
augmentation part 194.4003627 magnetization 51.6738401
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.801352 electrons x Angstroem
Tr[quadrupol] -14404.305423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018787 eV
added-field ion interaction 23.469560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87394E+01 rms(broyden)= 0.87391E+01
rms(prec ) = 0.98476E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5751
1.2765 0.3094 0.1395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.10307689
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403517.49667246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.72192713
PAW double counting = 56184.32757511 -54518.41632329
entropy T*S EENTRO = 0.00741814
eigenvalues EBANDS = -2229.98122851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.33401073 eV
energy without entropy = -479.34142887 energy(sigma->0) = -479.33648345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) : 0.6562949E+02 (-0.7242537E+01)
number of electron 674.0000010 magnetization 59.3526547
augmentation part 200.2138968 magnetization 49.5451137
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.618589 electrons x Angstroem
Tr[quadrupol] -14377.807107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011195 eV
added-field ion interaction -21.808171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60610E+01 rms(broyden)= 0.60607E+01
rms(prec ) = 0.82126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7263
1.8520 0.6366 0.3033 0.1133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.83293790
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -402723.69533785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.10816209
PAW double counting = 59773.31917720 -58146.16563834
entropy T*S EENTRO = -0.00536488
eigenvalues EBANDS = -2881.49867507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.70452270 eV
energy without entropy = -413.69915782 energy(sigma->0) = -413.70273441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10292
total energy-change (2. order) : 0.4618508E+02 (-0.2988401E+01)
number of electron 674.0000010 magnetization 57.1268332
augmentation part 200.2198007 magnetization 41.5070975
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.601615 electrons x Angstroem
Tr[quadrupol] -14404.703571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.075045 eV
added-field ion interaction -42.128629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28908E+01 rms(broyden)= 0.28907E+01
rms(prec ) = 0.37723E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7319
1.9615 0.6447 0.6447 0.2937 0.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.44862972
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403340.23970171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.81575027
PAW double counting = 61288.71615427 -59664.33132910
entropy T*S EENTRO = 0.00272701
eigenvalues EBANDS = -2201.33189399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.51944728 eV
energy without entropy = -367.52217429 energy(sigma->0) = -367.52035628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.4732609E+01 (-0.1693900E+01)
number of electron 674.0000010 magnetization 55.9249627
augmentation part 201.0789029 magnetization 39.3695268
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.217447 electrons x Angstroem
Tr[quadrupol] -14405.898953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001383 eV
added-field ion interaction 7.017264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29612E+01 rms(broyden)= 0.29603E+01
rms(prec ) = 0.38316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7147
2.1514 0.5782 0.5782 0.5773 0.2875 0.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.66818397
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403331.85052856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.23358662
PAW double counting = 61714.46669499 -60093.93955679
entropy T*S EENTRO = 0.00237601
eigenvalues EBANDS = -2256.23302921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.25205671 eV
energy without entropy = -372.25443272 energy(sigma->0) = -372.25284872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10143
total energy-change (2. order) : 0.1577099E+01 (-0.4704971E+00)
number of electron 674.0000010 magnetization 54.7195565
augmentation part 200.9887053 magnetization 40.1574379
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.658491 electrons x Angstroem
Tr[quadrupol] -14400.034827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012685 eV
added-field ion interaction 25.179613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21920E+01 rms(broyden)= 0.21919E+01
rms(prec ) = 0.26567E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6968
2.0418 0.6238 0.6238 0.1151 0.5943 0.5943 0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.81923140
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403220.17713154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.10353256
PAW double counting = 61992.67199748 -60376.08914374
entropy T*S EENTRO = -0.01076455
eigenvalues EBANDS = -2379.39289537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.67495750 eV
energy without entropy = -370.66419295 energy(sigma->0) = -370.67136932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) : 0.1404651E+01 (-0.2003158E+00)
number of electron 674.0000010 magnetization 53.8219053
augmentation part 200.9988940 magnetization 39.0174434
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.695799 electrons x Angstroem
Tr[quadrupol] -14396.873667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014164 eV
added-field ion interaction 26.606210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18030E+01 rms(broyden)= 0.18029E+01
rms(prec ) = 0.21622E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6566
2.0060 0.6684 0.6684 0.6335 0.6335 0.1151 0.2871 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.24435003
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403159.38175569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.05950483
PAW double counting = 61693.53097079 -60073.90771528
entropy T*S EENTRO = -0.01090441
eigenvalues EBANDS = -2443.20497260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.27030608 eV
energy without entropy = -369.25940168 energy(sigma->0) = -369.26667128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10179
total energy-change (2. order) :-0.1165563E+01 (-0.9809486E-01)
number of electron 674.0000010 magnetization 51.4789530
augmentation part 200.9114353 magnetization 35.3019443
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.742188 electrons x Angstroem
Tr[quadrupol] -14394.965331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016115 eV
added-field ion interaction 21.736796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12051E+01 rms(broyden)= 0.12051E+01
rms(prec ) = 0.14465E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6671
2.0266 0.9350 0.9350 0.5199 0.5199 0.4833 0.2854 0.1151 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.37298443
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403130.71615918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.84851012
PAW double counting = 61597.42331917 -59976.66946713
entropy T*S EENTRO = -0.00353177
eigenvalues EBANDS = -2467.09174095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.43586904 eV
energy without entropy = -370.43233728 energy(sigma->0) = -370.43469179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10959
total energy-change (2. order) :-0.6930949E+01 (-0.1766033E+00)
number of electron 674.0000010 magnetization 48.9364391
augmentation part 200.8825726 magnetization 33.5970931
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.766630 electrons x Angstroem
Tr[quadrupol] -14391.556279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017194 eV
added-field ion interaction 45.325994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11176E+01 rms(broyden)= 0.11175E+01
rms(prec ) = 0.12136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7074
2.0139 1.1695 1.1695 0.5789 0.5789 0.5556 0.1151 0.4146 0.2834 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.96110400
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403059.55597871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.22581868
PAW double counting = 61660.04691950 -60040.24733395
entropy T*S EENTRO = -0.01118061
eigenvalues EBANDS = -2562.18638299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.36681784 eV
energy without entropy = -377.35563723 energy(sigma->0) = -377.36309097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11697
total energy-change (2. order) :-0.7996998E+01 (-0.2667492E+00)
number of electron 674.0000010 magnetization 46.6852345
augmentation part 200.6276509 magnetization 31.6759289
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.628983 electrons x Angstroem
Tr[quadrupol] -14390.639266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011574 eV
added-field ion interaction 44.694393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14010E+01 rms(broyden)= 0.14009E+01
rms(prec ) = 0.16890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7153
1.9568 1.2954 1.2954 0.7803 0.6418 0.6418 0.4090 0.1151 0.2762 0.2645
0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.33512284
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403059.98756940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.41750469
PAW double counting = 61645.60966340 -60025.25475088
entropy T*S EENTRO = -0.00616939
eigenvalues EBANDS = -2564.87783299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.36381547 eV
energy without entropy = -385.35764609 energy(sigma->0) = -385.36175901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11315
total energy-change (2. order) :-0.2980088E+01 (-0.2154320E+00)
number of electron 674.0000010 magnetization 45.4226383
augmentation part 200.1297129 magnetization 30.6551346
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.468348 electrons x Angstroem
Tr[quadrupol] -14393.712852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006417 eV
added-field ion interaction 33.279989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92120E+00 rms(broyden)= 0.92117E+00
rms(prec ) = 0.10711E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7150
1.8932 1.4258 1.4258 0.8894 0.6584 0.6584 0.4000 0.4000 0.1151 0.2852
0.2365 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.92587545
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403154.19571695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.00031656
PAW double counting = 61565.73443496 -59943.45332174
entropy T*S EENTRO = -0.00467233
eigenvalues EBANDS = -2462.75103587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.34390365 eV
energy without entropy = -388.33923132 energy(sigma->0) = -388.34234621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10387
total energy-change (2. order) :-0.1783723E+01 (-0.5895699E-01)
number of electron 674.0000010 magnetization 44.1775185
augmentation part 200.0156435 magnetization 29.9869979
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.455884 electrons x Angstroem
Tr[quadrupol] -14394.946545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006080 eV
added-field ion interaction 32.394304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72240E+00 rms(broyden)= 0.72238E+00
rms(prec ) = 0.79268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
1.9825 1.9825 0.9307 0.9307 0.6723 0.6723 0.4446 0.4446 0.1151 0.3240
0.2878 0.1956 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.04052742
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403181.35017522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.64111668
PAW double counting = 61522.95781363 -59900.42686067
entropy T*S EENTRO = -0.00287092
eigenvalues EBANDS = -2435.38739379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.12762660 eV
energy without entropy = -390.12475569 energy(sigma->0) = -390.12666963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10210
total energy-change (2. order) :-0.2136179E+01 (-0.2239954E-01)
number of electron 674.0000010 magnetization 41.9621769
augmentation part 200.1061895 magnetization 28.2054356
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.482652 electrons x Angstroem
Tr[quadrupol] -14394.668147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006815 eV
added-field ion interaction 31.416249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60912E+00 rms(broyden)= 0.60911E+00
rms(prec ) = 0.65020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7368
2.0693 2.0693 0.8672 0.8672 0.8399 0.8399 0.6195 0.6195 0.1151 0.4055
0.2866 0.3161 0.1922 0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.06173758
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403170.89166841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.76583735
PAW double counting = 61468.78924075 -59846.45516824
entropy T*S EENTRO = -0.00987954
eigenvalues EBANDS = -2444.92412129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.26380553 eV
energy without entropy = -392.25392600 energy(sigma->0) = -392.26051236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11257
total energy-change (2. order) :-0.2388867E+01 (-0.4870665E-01)
number of electron 674.0000010 magnetization 39.3639008
augmentation part 200.2323743 magnetization 26.5334096
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.530794 electrons x Angstroem
Tr[quadrupol] -14394.052735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008242 eV
added-field ion interaction 34.549891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66418E+00 rms(broyden)= 0.66418E+00
rms(prec ) = 0.73999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7499
2.1803 2.1803 1.1254 1.1254 0.7238 0.7238 0.6567 0.6567 0.3955 0.3955
0.1151 0.2857 0.2857 0.2063 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.19395249
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403148.46586605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.99346144
PAW double counting = 61408.67432873 -59786.68735641
entropy T*S EENTRO = -0.01279174
eigenvalues EBANDS = -2470.74861700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.65267228 eV
energy without entropy = -394.63988054 energy(sigma->0) = -394.64840837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11744
total energy-change (2. order) :-0.2469051E+01 (-0.6334596E-01)
number of electron 674.0000010 magnetization 36.0854573
augmentation part 200.2768485 magnetization 24.2293606
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.519616 electrons x Angstroem
Tr[quadrupol] -14394.107049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007899 eV
added-field ion interaction 32.271972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69044E+00 rms(broyden)= 0.69043E+00
rms(prec ) = 0.79611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7965
2.4824 2.4824 1.3360 1.3360 0.7117 0.7117 0.5722 0.5722 0.5872 0.5872
0.1151 0.3021 0.2893 0.2591 0.1925 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.91637674
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403147.82080846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.28653082
PAW double counting = 61345.43129643 -59723.38489278
entropy T*S EENTRO = -0.00784340
eigenvalues EBANDS = -2469.94259877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.12172316 eV
energy without entropy = -397.11387976 energy(sigma->0) = -397.11910869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12341
total energy-change (2. order) :-0.3333818E+01 (-0.9884475E-01)
number of electron 674.0000010 magnetization 32.1740288
augmentation part 200.1462460 magnetization 21.4460331
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.368714 electrons x Angstroem
Tr[quadrupol] -14395.925486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003977 eV
added-field ion interaction 21.799759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58154E+00 rms(broyden)= 0.58153E+00
rms(prec ) = 0.65616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8441
3.4043 2.4179 1.4844 1.4844 0.7383 0.7383 0.5863 0.5863 0.6014 0.6014
0.1151 0.3597 0.3137 0.2863 0.1925 0.2062 0.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.44808564
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403188.32128031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.86012953
PAW double counting = 61255.63335344 -59632.65779263
entropy T*S EENTRO = -0.01238147
eigenvalues EBANDS = -2420.80587204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.45554157 eV
energy without entropy = -400.44316011 energy(sigma->0) = -400.45141442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12773
total energy-change (2. order) :-0.3693710E+01 (-0.1095893E+00)
number of electron 674.0000010 magnetization 26.1288853
augmentation part 199.9827583 magnetization 16.7909749
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.190666 electrons x Angstroem
Tr[quadrupol] -14398.000947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001064 eV
added-field ion interaction 10.135127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51682E+00 rms(broyden)= 0.51681E+00
rms(prec ) = 0.57070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9274
5.1705 2.2775 1.6042 1.6042 0.7481 0.7481 0.5974 0.5974 0.6617 0.6617
0.4405 0.1151 0.3205 0.2863 0.2612 0.1924 0.2070 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.78636664
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403229.33039679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.97635016
PAW double counting = 61172.89380754 -59549.17973039
entropy T*S EENTRO = -0.01605999
eigenvalues EBANDS = -2369.67980507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.14925166 eV
energy without entropy = -404.13319166 energy(sigma->0) = -404.14389833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13451
total energy-change (2. order) :-0.3956062E+01 (-0.1704329E+00)
number of electron 674.0000010 magnetization 23.2698992
augmentation part 199.8657044 magnetization 16.3375101
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.070406 electrons x Angstroem
Tr[quadrupol] -14400.731996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction -3.112346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50460E+00 rms(broyden)= 0.50459E+00
rms(prec ) = 0.56159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9278
5.6812 2.2972 1.6633 1.6633 0.7524 0.7524 0.6090 0.6090 0.6527 0.6527
0.3803 0.3803 0.1151 0.2823 0.2823 0.2688 0.2057 0.1925 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.53981303
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403272.65952095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76371781
PAW double counting = 61088.95126646 -59464.87835595
entropy T*S EENTRO = -0.02544791
eigenvalues EBANDS = -2314.19700234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.10531358 eV
energy without entropy = -408.07986568 energy(sigma->0) = -408.09683095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11546
total energy-change (2. order) :-0.1218958E+01 (-0.3164460E-01)
number of electron 674.0000010 magnetization 22.8715658
augmentation part 199.8211361 magnetization 17.2435097
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.239261 electrons x Angstroem
Tr[quadrupol] -14402.434041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001675 eV
added-field ion interaction -6.293472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51359E+00 rms(broyden)= 0.51358E+00
rms(prec ) = 0.57717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8829
5.6665 2.2948 1.6601 1.6601 0.7522 0.7522 0.6542 0.6542 0.6089 0.6089
0.3851 0.3851 0.1151 0.2865 0.2865 0.2640 0.2058 0.1925 0.1881 0.0379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.35715720
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403292.94853271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77232987
PAW double counting = 61050.63592498 -59426.39649337
entropy T*S EENTRO = -0.02820068
eigenvalues EBANDS = -2291.11667353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.32427197 eV
energy without entropy = -409.29607130 energy(sigma->0) = -409.31487175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10692
total energy-change (2. order) : 0.8096388E-03 (-0.2075737E-02)
number of electron 674.0000010 magnetization 24.2470472
augmentation part 199.8164254 magnetization 18.8311320
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.260739 electrons x Angstroem
Tr[quadrupol] -14402.720097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001989 eV
added-field ion interaction -4.524593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51426E+00 rms(broyden)= 0.51426E+00
rms(prec ) = 0.57699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8984
5.5344 2.2534 1.6252 1.6252 0.9687 0.7535 0.7535 0.6202 0.6202 0.6624
0.6624 0.4640 0.4640 0.1151 0.3098 0.3098 0.2867 0.2506 0.2062 0.1924
0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.12572211
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403295.70756419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79259194
PAW double counting = 61045.46877562 -59421.20764313
entropy T*S EENTRO = -0.02837262
eigenvalues EBANDS = -2290.16718832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.32346233 eV
energy without entropy = -409.29508971 energy(sigma->0) = -409.31400479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10430
total energy-change (2. order) : 0.2763427E+00 (-0.2745615E-02)
number of electron 674.0000010 magnetization 26.7362993
augmentation part 199.8355525 magnetization 20.5059702
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.222972 electrons x Angstroem
Tr[quadrupol] -14402.053367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001454 eV
added-field ion interaction -3.203960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50362E+00 rms(broyden)= 0.50362E+00
rms(prec ) = 0.58180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9634
5.6927 2.5710 2.1803 1.6018 1.6018 0.7608 0.7608 0.7242 0.7242 0.5892
0.5892 0.5968 0.5968 0.1151 0.3734 0.3177 0.2866 0.2745 0.2517 0.2061
0.1924 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.44688931
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403287.90410724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07637523
PAW double counting = 61066.30830242 -59442.16219095
entropy T*S EENTRO = -0.02720385
eigenvalues EBANDS = -2299.18540078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.04711962 eV
energy without entropy = -409.01991577 energy(sigma->0) = -409.03805167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12149
total energy-change (2. order) : 0.2299244E+00 (-0.8854518E-02)
number of electron 674.0000010 magnetization 29.2067998
augmentation part 199.8733470 magnetization 21.4549198
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.186498 electrons x Angstroem
Tr[quadrupol] -14401.296384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001018 eV
added-field ion interaction -2.123411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49346E+00 rms(broyden)= 0.49346E+00
rms(prec ) = 0.56678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0257
6.0835 4.1129 2.1187 1.5900 1.5900 0.8588 0.8588 0.7434 0.7434 0.6883
0.5841 0.5841 0.5368 0.4431 0.1151 0.2876 0.3037 0.3037 0.2534 0.1922
0.1884 0.2050 0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.52787547
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403279.18731709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41328044
PAW double counting = 61100.90268899 -59477.01694952
entropy T*S EENTRO = -0.01870854
eigenvalues EBANDS = -2308.83828126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.81719526 eV
energy without entropy = -408.79848671 energy(sigma->0) = -408.81095908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13297
total energy-change (2. order) : 0.1961831E-01 (-0.1296620E-01)
number of electron 674.0000010 magnetization 32.8085837
augmentation part 199.9172769 magnetization 23.8615359
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.169244 electrons x Angstroem
Tr[quadrupol] -14400.931764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000838 eV
added-field ion interaction -1.926963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47492E+00 rms(broyden)= 0.47491E+00
rms(prec ) = 0.50665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0774
6.1357 5.8739 2.1378 1.5814 1.5814 0.9156 0.9156 0.7349 0.7349 0.7052
0.5871 0.5871 0.5164 0.4922 0.1151 0.3108 0.3108 0.3176 0.2864 0.2520
0.2062 0.1924 0.1891 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.72450282
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403274.58932635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58771824
PAW double counting = 61126.06393264 -59502.45269813
entropy T*S EENTRO = -0.00992900
eigenvalues EBANDS = -2313.52199342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.79757695 eV
energy without entropy = -408.78764795 energy(sigma->0) = -408.79426728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12507
total energy-change (2. order) : 0.2245893E+00 (-0.9877695E-02)
number of electron 674.0000010 magnetization 27.9503807
augmentation part 199.9295641 magnetization 18.0364949
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.116031 electrons x Angstroem
Tr[quadrupol] -14399.975172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000394 eV
added-field ion interaction -2.705867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60666E+00 rms(broyden)= 0.60665E+00
rms(prec ) = 0.61896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
6.7872 3.6825 2.0889 1.6114 1.6114 0.9218 0.9218 0.7401 0.7401 0.5259
0.7106 0.5926 0.5926 0.5088 0.5088 0.1151 0.3293 0.3293 0.2872 0.2960
0.2521 0.2061 0.1924 0.1891 0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.94604291
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403265.43274792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07581428
PAW double counting = 61150.34866543 -59526.80164622
entropy T*S EENTRO = -0.00835663
eigenvalues EBANDS = -2322.10097581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.57298770 eV
energy without entropy = -408.56463107 energy(sigma->0) = -408.57020215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12599
total energy-change (2. order) :-0.9132749E+00 (-0.1389293E-01)
number of electron 674.0000010 magnetization 19.5053990
augmentation part 199.9117726 magnetization 10.8468906
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.241433 electrons x Angstroem
Tr[quadrupol] -14402.060709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001705 eV
added-field ion interaction -4.189584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47025E+00 rms(broyden)= 0.47024E+00
rms(prec ) = 0.48190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0832
9.5733 1.9457 1.9457 2.0280 1.7299 1.7299 1.0159 1.0159 0.7430 0.7430
0.6135 0.6135 0.6257 0.5348 0.5348 0.4364 0.1151 0.3290 0.3117 0.2872
0.2713 0.2513 0.2061 0.1924 0.1890 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.46101402
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403288.84850301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93926855
PAW double counting = 61115.50256446 -59491.87846033
entropy T*S EENTRO = -0.00699509
eigenvalues EBANDS = -2297.05536746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.48626260 eV
energy without entropy = -409.47926752 energy(sigma->0) = -409.48393091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15132
total energy-change (2. order) :-0.1045082E+01 (-0.4783391E-01)
number of electron 674.0000010 magnetization 15.5152422
augmentation part 199.8078913 magnetization 10.4483745
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.465112 electrons x Angstroem
Tr[quadrupol] -14405.803661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006329 eV
added-field ion interaction -6.683350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55446E+00 rms(broyden)= 0.55440E+00
rms(prec ) = 0.56731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1371
11.2197 2.1384 2.1384 2.0443 1.7937 1.7937 1.0453 1.0453 0.7432 0.7432
0.6240 0.6240 0.5854 0.5320 0.5320 0.4587 0.1151 0.3661 0.3125 0.2861
0.2978 0.2532 0.2393 0.2061 0.1924 0.1889 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.96262503
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403322.30855620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.65745039
PAW double counting = 61054.98845550 -59431.39264821
entropy T*S EENTRO = -0.03066584
eigenvalues EBANDS = -2260.80822119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.53134428 eV
energy without entropy = -410.50067843 energy(sigma->0) = -410.52112233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12750
total energy-change (2. order) :-0.7519035E+00 (-0.1149394E-01)
number of electron 674.0000010 magnetization 9.5392898
augmentation part 199.8948853 magnetization 6.4100183
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.469378 electrons x Angstroem
Tr[quadrupol] -14405.776687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006445 eV
added-field ion interaction -26.350895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56348E+00 rms(broyden)= 0.56343E+00
rms(prec ) = 0.56870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2444
14.6268 2.1589 2.1589 2.0104 1.9054 1.9054 1.0598 1.0598 0.7461 0.7461
0.6381 0.6381 0.5261 0.5261 0.5437 0.5437 0.4715 0.1151 0.3266 0.3162
0.2865 0.2726 0.2515 0.2419 0.2061 0.1924 0.1889 0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.29496275
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403315.38890951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.76982875
PAW double counting = 61033.14178729 -59409.67412746
entropy T*S EENTRO = -0.01675699
eigenvalues EBANDS = -2247.81024882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28324773 eV
energy without entropy = -411.26649074 energy(sigma->0) = -411.27766207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12764
total energy-change (2. order) :-0.7677397E+00 (-0.1327384E-01)
number of electron 674.0000010 magnetization 5.7770763
augmentation part 199.9112847 magnetization 4.4448965
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.542954 electrons x Angstroem
Tr[quadrupol] -14406.680793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008624 eV
added-field ion interaction -38.581363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45630E+00 rms(broyden)= 0.45629E+00
rms(prec ) = 0.46595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
15.8453 2.1393 2.1393 1.9833 1.9248 1.9248 1.0442 1.0442 0.7487 0.7487
0.6469 0.6469 0.5389 0.5389 0.5453 0.5453 0.4798 0.1151 0.3412 0.3131
0.2812 0.2812 0.2677 0.2522 0.2061 0.1924 0.1889 0.1806 0.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.06231641
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403318.73836183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89627767
PAW double counting = 61008.80932013 -59385.52733959
entropy T*S EENTRO = 0.01386072
eigenvalues EBANDS = -2231.96727725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.05098747 eV
energy without entropy = -412.06484819 energy(sigma->0) = -412.05560771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11339
total energy-change (2. order) :-0.3688375E+00 (-0.4892381E-02)
number of electron 674.0000010 magnetization 5.4916423
augmentation part 199.9370659 magnetization 4.5271270
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.591892 electrons x Angstroem
Tr[quadrupol] -14407.263060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010249 eV
added-field ion interaction -47.356698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27310E+00 rms(broyden)= 0.27310E+00
rms(prec ) = 0.27790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2113
15.8628 2.1431 2.1431 1.9783 1.9241 1.9241 1.0370 1.0370 0.7483 0.7483
0.6471 0.6471 0.5298 0.5298 0.5399 0.5399 0.4841 0.1151 0.3395 0.3137
0.2836 0.2713 0.2713 0.2522 0.2061 0.1924 0.1890 0.1806 0.1307 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.28535659
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403321.79260453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43008480
PAW double counting = 60998.37064723 -59375.27376449
entropy T*S EENTRO = 0.01372412
eigenvalues EBANDS = -2219.85348491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.41982494 eV
energy without entropy = -412.43354906 energy(sigma->0) = -412.42439964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10233
total energy-change (2. order) :-0.7233118E-01 (-0.5312573E-03)
number of electron 674.0000010 magnetization 5.1071393
augmentation part 199.9434630 magnetization 4.1928370
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.585580 electrons x Angstroem
Tr[quadrupol] -14407.149255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010032 eV
added-field ion interaction -48.598879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24876E+00 rms(broyden)= 0.24876E+00
rms(prec ) = 0.25303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
17.0970 2.2390 2.2390 1.9648 1.9648 1.8686 1.0150 1.0150 0.8557 0.8557
0.7346 0.7346 0.6594 0.6594 0.6221 0.5598 0.5598 0.4743 0.4743 0.1151
0.3224 0.3224 0.2897 0.2834 0.2531 0.2482 0.2061 0.1924 0.1890 0.1810
0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.04339312
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403319.49481191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33333611
PAW double counting = 61003.74903384 -59380.73529423
entropy T*S EENTRO = 0.01209841
eigenvalues EBANDS = -2220.80012772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49215611 eV
energy without entropy = -412.50425453 energy(sigma->0) = -412.49618892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11417
total energy-change (2. order) :-0.1981790E+00 (-0.1713126E-02)
number of electron 674.0000010 magnetization 3.3256295
augmentation part 199.9780658 magnetization 2.5125445
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.563581 electrons x Angstroem
Tr[quadrupol] -14406.726555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009292 eV
added-field ion interaction -46.773123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21448E+00 rms(broyden)= 0.21448E+00
rms(prec ) = 0.22238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
20.1018 2.0426 2.0426 1.9731 1.9731 1.5039 1.5039 1.5349 0.9878 0.9878
0.7398 0.7398 0.6324 0.6324 0.5728 0.5728 0.5639 0.5163 0.5163 0.1151
0.3493 0.3089 0.3089 0.2869 0.2735 0.2526 0.2377 0.2061 0.1924 0.1889
0.1810 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.86988883
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403302.76638752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03109667
PAW double counting = 61027.71438071 -59405.05230905
entropy T*S EENTRO = 0.00919163
eigenvalues EBANDS = -2238.89641268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.69033514 eV
energy without entropy = -412.69952677 energy(sigma->0) = -412.69339901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11870
total energy-change (2. order) :-0.1223054E+00 (-0.2176280E-02)
number of electron 674.0000010 magnetization 2.3195246
augmentation part 200.0239720 magnetization 1.8324467
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.555407 electrons x Angstroem
Tr[quadrupol] -14406.565312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009025 eV
added-field ion interaction -44.437585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13576E+00 rms(broyden)= 0.13576E+00
rms(prec ) = 0.14391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3810
21.4469 2.3842 2.3842 1.8890 1.8890 1.5514 1.5514 1.4258 1.0259 1.0259
0.7407 0.7407 0.6280 0.6280 0.5770 0.5770 0.5719 0.5328 0.5328 0.4144
0.1151 0.3527 0.3068 0.3068 0.2865 0.2638 0.2521 0.2356 0.2061 0.1924
0.1890 0.1810 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.20569418
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403282.56845041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71963224
PAW double counting = 61050.53817889 -59428.34361061
entropy T*S EENTRO = 0.00264428
eigenvalues EBANDS = -2260.76694531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.81264049 eV
energy without entropy = -412.81528477 energy(sigma->0) = -412.81352192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10847
total energy-change (2. order) :-0.7240273E-01 (-0.9997702E-03)
number of electron 674.0000010 magnetization 1.5351374
augmentation part 200.0383768 magnetization 1.2595343
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.549192 electrons x Angstroem
Tr[quadrupol] -14406.555288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008824 eV
added-field ion interaction -42.301759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12344E+00 rms(broyden)= 0.12344E+00
rms(prec ) = 0.13610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3920
22.1010 2.6390 2.6390 1.9625 1.9625 1.5723 1.5723 1.2919 1.0534 1.0534
0.7482 0.7482 0.6312 0.6312 0.5916 0.5916 0.6066 0.5867 0.5867 0.4508
0.1151 0.3649 0.3107 0.3107 0.2874 0.2744 0.2516 0.2434 0.2062 0.2121
0.1924 0.1889 0.1810 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.34172050
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403273.25840729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56758082
PAW double counting = 61051.98877849 -59429.89684083
entropy T*S EENTRO = 0.00031431
eigenvalues EBANDS = -2272.02840548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88504323 eV
energy without entropy = -412.88535753 energy(sigma->0) = -412.88514800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10844
total energy-change (2. order) :-0.1276170E+00 (-0.8651237E-03)
number of electron 674.0000010 magnetization 1.0613077
augmentation part 200.0542238 magnetization 0.9751423
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.516340 electrons x Angstroem
Tr[quadrupol] -14406.136042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007800 eV
added-field ion interaction -38.230789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11994E+00 rms(broyden)= 0.11994E+00
rms(prec ) = 0.14243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3788
22.4029 2.7805 2.7805 1.9546 1.9546 1.5964 1.5964 1.1833 1.0653 1.0653
0.7555 0.7555 0.6393 0.6393 0.6021 0.6021 0.6181 0.6181 0.6172 0.4442
0.3852 0.1151 0.3197 0.3197 0.2887 0.2798 0.2625 0.2511 0.2328 0.2061
0.1924 0.1890 0.1809 0.1948 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.41371507
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403255.22298093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33761530
PAW double counting = 61055.15421092 -59433.17554459
entropy T*S EENTRO = -0.00057896
eigenvalues EBANDS = -2293.91931328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.01266021 eV
energy without entropy = -413.01208125 energy(sigma->0) = -413.01246723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10556
total energy-change (2. order) :-0.4543345E-01 (-0.5323681E-03)
number of electron 674.0000010 magnetization 0.4441943
augmentation part 200.0627619 magnetization 0.4735886
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.486508 electrons x Angstroem
Tr[quadrupol] -14405.706364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006924 eV
added-field ion interaction -34.570394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10482E+00 rms(broyden)= 0.10482E+00
rms(prec ) = 0.12896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
23.1054 2.9379 2.9379 1.8667 1.8667 1.6475 1.6475 1.1479 1.1479 0.9084
0.9084 0.9448 0.7440 0.7440 0.6331 0.6331 0.6425 0.5751 0.5751 0.4739
0.4739 0.1151 0.3541 0.3121 0.3121 0.2895 0.2831 0.2554 0.2495 0.2315
0.2061 0.1924 0.1890 0.1810 0.1677 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.07498478
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403239.88202635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21251325
PAW double counting = 61059.16980212 -59437.26934410
entropy T*S EENTRO = -0.00127935
eigenvalues EBANDS = -2312.76296027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.05809366 eV
energy without entropy = -413.05681431 energy(sigma->0) = -413.05766721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11611
total energy-change (2. order) :-0.1152809E+00 (-0.1052406E-02)
number of electron 674.0000010 magnetization 0.1620658
augmentation part 200.0731896 magnetization 0.3209398
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.432358 electrons x Angstroem
Tr[quadrupol] -14404.801179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005469 eV
added-field ion interaction -28.142577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89378E-01 rms(broyden)= 0.89377E-01
rms(prec ) = 0.10696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
23.6364 2.9137 2.9137 1.6660 1.6660 1.6398 1.6398 1.6359 1.4046 0.9870
0.9870 0.9619 0.7412 0.7412 0.6281 0.6281 0.6557 0.5776 0.5776 0.4943
0.4943 0.1151 0.3839 0.3621 0.3097 0.3097 0.2871 0.2744 0.2528 0.2469
0.2276 0.2061 0.1924 0.1890 0.1810 0.1679 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.50425785
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403211.65263875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96783076
PAW double counting = 61061.00753033 -59439.16618949
entropy T*S EENTRO = -0.00085207
eigenvalues EBANDS = -2347.23352944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.17337455 eV
energy without entropy = -413.17252248 energy(sigma->0) = -413.17309053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11483
total energy-change (2. order) :-0.1305103E+00 (-0.8905543E-03)
number of electron 674.0000010 magnetization 0.3383998
augmentation part 200.0864570 magnetization 0.5303115
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.372974 electrons x Angstroem
Tr[quadrupol] -14403.658383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004070 eV
added-field ion interaction -23.164438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68058E-01 rms(broyden)= 0.68057E-01
rms(prec ) = 0.78972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3797
23.7237 2.8858 2.8858 2.2097 1.6631 1.6631 1.6556 1.6556 1.0925 1.0925
0.9846 0.9846 0.7421 0.7421 0.6280 0.6280 0.5817 0.5817 0.6436 0.5513
0.5513 0.4167 0.4085 0.1151 0.3256 0.3256 0.2968 0.2874 0.2743 0.2528
0.2460 0.2270 0.2061 0.1924 0.1890 0.1810 0.1678 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.48379615
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403182.81000014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.71875401
PAW double counting = 61055.26829207 -59433.40475246
entropy T*S EENTRO = -0.00078446
eigenvalues EBANDS = -2380.95940630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.30388488 eV
energy without entropy = -413.30310042 energy(sigma->0) = -413.30362339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10611
total energy-change (2. order) :-0.8149894E-01 (-0.2493427E-03)
number of electron 674.0000010 magnetization 0.5406890
augmentation part 200.0909065 magnetization 0.6676931
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.343695 electrons x Angstroem
Tr[quadrupol] -14403.070759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003456 eV
added-field ion interaction -20.320505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53237E-01 rms(broyden)= 0.53236E-01
rms(prec ) = 0.60730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3659
23.7118 2.8929 2.8929 2.3174 1.6628 1.6628 1.6769 1.6769 1.0943 1.0943
0.9721 0.9721 0.7482 0.7482 0.6308 0.6308 0.6693 0.6575 0.6575 0.5885
0.5885 0.4657 0.4657 0.1151 0.3504 0.3260 0.3041 0.3041 0.2868 0.2724
0.2531 0.2463 0.2271 0.2061 0.1924 0.1890 0.1810 0.1678 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.32834290
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403169.99422048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.59997099
PAW double counting = 61052.61004125 -59430.71097920
entropy T*S EENTRO = -0.00130852
eigenvalues EBANDS = -2396.61744703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.38538382 eV
energy without entropy = -413.38407530 energy(sigma->0) = -413.38494765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10859
total energy-change (2. order) :-0.5605324E-01 (-0.2072964E-03)
number of electron 674.0000010 magnetization 0.7599415
augmentation part 200.0937190 magnetization 0.8142261
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.313728 electrons x Angstroem
Tr[quadrupol] -14402.493980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002879 eV
added-field ion interaction -17.612733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43183E-01 rms(broyden)= 0.43183E-01
rms(prec ) = 0.48462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
23.6436 2.8478 2.8478 2.7325 1.8655 1.8655 1.6548 1.6548 1.2333 1.2333
1.0141 1.0141 0.7467 0.7467 0.8033 0.8033 0.7048 0.6272 0.6272 0.5807
0.5807 0.4907 0.4907 0.1151 0.3663 0.3551 0.3097 0.3097 0.2886 0.2856
0.2704 0.2531 0.2452 0.2061 0.2268 0.1924 0.1890 0.1810 0.1678 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.03669123
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403157.99161977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51691800
PAW double counting = 61053.15915043 -59431.25014900
entropy T*S EENTRO = -0.00171079
eigenvalues EBANDS = -2411.31093342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.44143706 eV
energy without entropy = -413.43972627 energy(sigma->0) = -413.44086680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12485
total energy-change (2. order) :-0.8132307E-01 (-0.6889574E-03)
number of electron 674.0000010 magnetization 0.7708140
augmentation part 200.1027392 magnetization 0.7170746
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.248119 electrons x Angstroem
Tr[quadrupol] -14401.166024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001801 eV
added-field ion interaction -13.189145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35599E-01 rms(broyden)= 0.35597E-01
rms(prec ) = 0.38349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4025
23.4195 4.7068 2.6870 2.6870 2.0044 2.0044 1.6544 1.6544 1.3709 1.3709
1.0162 1.0162 0.8958 0.8958 0.7457 0.7457 0.6286 0.6286 0.5806 0.5806
0.5937 0.5937 0.4701 0.4701 0.1151 0.3621 0.3344 0.3097 0.3097 0.2872
0.2750 0.2572 0.2534 0.2452 0.2061 0.2269 0.1924 0.1890 0.1810 0.1678
0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.46135707
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403131.08848136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.37522263
PAW double counting = 61055.20726246 -59433.30246469
entropy T*S EENTRO = -0.00190206
eigenvalues EBANDS = -2442.57397044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52276013 eV
energy without entropy = -413.52085808 energy(sigma->0) = -413.52212611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13210
total energy-change (2. order) :-0.1031685E+00 (-0.1220093E-02)
number of electron 674.0000010 magnetization 0.5636867
augmentation part 200.1135584 magnetization 0.4315201
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.160883 electrons x Angstroem
Tr[quadrupol] -14399.464974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000757 eV
added-field ion interaction -5.671884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38346E-01 rms(broyden)= 0.38344E-01
rms(prec ) = 0.41523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
23.0546 7.2505 2.7729 2.7729 1.8897 1.8897 1.6571 1.6571 1.5141 1.5141
0.9871 0.9871 0.9462 0.9462 0.7458 0.7458 0.6291 0.6291 0.6612 0.6612
0.5811 0.5811 0.4898 0.4898 0.1151 0.3946 0.3558 0.3161 0.3161 0.2991
0.2870 0.2734 0.2528 0.2493 0.2444 0.2061 0.2266 0.1924 0.1890 0.1810
0.1678 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.97966254
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403094.30016580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.19018763
PAW double counting = 61059.18553332 -59437.29441835
entropy T*S EENTRO = -0.00188288
eigenvalues EBANDS = -2486.78506132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.62592861 eV
energy without entropy = -413.62404574 energy(sigma->0) = -413.62530099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11801
total energy-change (2. order) :-0.8799557E-01 (-0.4435881E-03)
number of electron 674.0000010 magnetization 0.3934470
augmentation part 200.1170249 magnetization 0.2867005
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.151010 electrons x Angstroem
Tr[quadrupol] -14398.531958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000667 eV
added-field ion interaction -10.730482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30218E-01 rms(broyden)= 0.30217E-01
rms(prec ) = 0.34271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
23.0116 8.4480 2.7443 2.7443 1.9072 1.9072 1.6558 1.6558 1.5349 1.5349
0.9978 0.9978 1.0565 0.7460 0.7460 0.8249 0.8249 0.6279 0.6279 0.6784
0.5804 0.5804 0.5126 0.5126 0.4704 0.1151 0.3722 0.3340 0.3269 0.3052
0.3052 0.2870 0.2733 0.2526 0.2489 0.2440 0.2061 0.2267 0.1924 0.1890
0.1810 0.1678 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.92115415
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403081.92201324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.08551512
PAW double counting = 61061.76557580 -59439.87718772
entropy T*S EENTRO = -0.00174505
eigenvalues EBANDS = -2494.08543949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.71392418 eV
energy without entropy = -413.71217912 energy(sigma->0) = -413.71334249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10938
total energy-change (2. order) :-0.3940593E-01 (-0.1262772E-03)
number of electron 674.0000010 magnetization 0.2081046
augmentation part 200.1177210 magnetization 0.1388005
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.157383 electrons x Angstroem
Tr[quadrupol] -14398.276527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000725 eV
added-field ion interaction -14.000806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23445E-01 rms(broyden)= 0.23445E-01
rms(prec ) = 0.27239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
23.1155 9.5326 2.6820 2.6820 1.9372 1.9372 1.6544 1.6544 1.7174 1.4266
1.4266 1.0211 1.0211 0.8718 0.8718 0.7457 0.7457 0.6287 0.6287 0.5798
0.5798 0.5999 0.5999 0.5522 0.4774 0.4080 0.1151 0.3457 0.3457 0.3098
0.3098 0.2881 0.2881 0.2726 0.2528 0.2472 0.2435 0.2061 0.2266 0.1924
0.1890 0.1810 0.1678 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.65077259
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403080.15383163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05067434
PAW double counting = 61063.50195590 -59441.61737388
entropy T*S EENTRO = -0.00173121
eigenvalues EBANDS = -2492.58401247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75333010 eV
energy without entropy = -413.75159890 energy(sigma->0) = -413.75275303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.4730298E-01 (-0.1378590E-03)
number of electron 674.0000010 magnetization 0.0146120
augmentation part 200.1178132 magnetization -0.0155141
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.160178 electrons x Angstroem
Tr[quadrupol] -14398.103201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000751 eV
added-field ion interaction -15.683171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17868E-01 rms(broyden)= 0.17868E-01
rms(prec ) = 0.20375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
24.2622 7.8014 2.7534 2.0785 2.0785 1.4877 1.4877 1.5262 1.5262 1.3395
0.9486 0.9486 1.0927 0.6339 0.6339 0.7664 0.7304 0.7304 0.5500 0.5500
0.5004 0.3982 0.3982 0.3507 0.3231 0.1694 0.1681 0.1795 0.1857 0.1874
0.2056 0.2155 0.2155 0.2992 0.2804 0.2711 0.2711 0.2439 0.2498 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.96838155
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403078.99211916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.01256982
PAW double counting = 61067.01517341 -59445.14661113
entropy T*S EENTRO = -0.00170668
eigenvalues EBANDS = -2492.05653716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.80063309 eV
energy without entropy = -413.79892641 energy(sigma->0) = -413.80006419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12176
total energy-change (2. order) : 0.3397687E-01 (-0.2020734E-03)
number of electron 674.0000010 magnetization 0.1501630
augmentation part 200.1104946 magnetization 0.1578778
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.200605 electrons x Angstroem
Tr[quadrupol] -14398.518876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001177 eV
added-field ion interaction -20.838420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12728E-01 rms(broyden)= 0.12727E-01
rms(prec ) = 0.13567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
23.9884 9.4408 2.8299 2.1089 2.1089 1.6966 1.6966 1.4956 1.4956 1.2694
1.2694 0.9612 0.9612 0.7703 0.7365 0.7365 0.6265 0.6265 0.5608 0.5608
0.4687 0.4687 0.4054 0.3601 0.3438 0.3215 0.1694 0.1680 0.1794 0.1856
0.1872 0.2053 0.2144 0.2144 0.2983 0.2748 0.2748 0.2671 0.2436 0.2516
0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.81270624
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403092.99013314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.09859830
PAW double counting = 61064.04741233 -59442.12931050
entropy T*S EENTRO = -0.00161018
eigenvalues EBANDS = -2473.00453552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.76665622 eV
energy without entropy = -413.76504604 energy(sigma->0) = -413.76611949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11400
total energy-change (2. order) :-0.4222939E-01 (-0.1020859E-03)
number of electron 674.0000010 magnetization 0.1574693
augmentation part 200.1050328 magnetization 0.1300561
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.202648 electrons x Angstroem
Tr[quadrupol] -14398.386055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001201 eV
added-field ion interaction -21.050671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10697E-01 rms(broyden)= 0.10696E-01
rms(prec ) = 0.12309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
23.8626 10.6455 2.8533 2.1292 2.1292 1.7844 1.7844 1.4790 1.4790 1.3017
1.3017 0.9714 0.9714 0.6273 0.6273 0.7716 0.7549 0.7549 0.6134 0.5749
0.5749 0.5061 0.3972 0.3972 0.3533 0.3321 0.3063 0.1675 0.1693 0.1757
0.1824 0.1877 0.1998 0.2066 0.2215 0.2872 0.2785 0.2437 0.2481 0.2528
0.2695 0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.60043117
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403092.95778694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.07420731
PAW double counting = 61068.46451454 -59446.55554950
entropy T*S EENTRO = -0.00168155
eigenvalues EBANDS = -2472.83323690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.80888561 eV
energy without entropy = -413.80720406 energy(sigma->0) = -413.80832509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10329
total energy-change (2. order) :-0.2789608E-01 (-0.2620596E-04)
number of electron 674.0000010 magnetization 0.0919569
augmentation part 200.1039411 magnetization 0.0588096
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.205959 electrons x Angstroem
Tr[quadrupol] -14398.381784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001241 eV
added-field ion interaction -20.780158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10039E-01 rms(broyden)= 0.10039E-01
rms(prec ) = 0.12001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
23.9105 10.9771 2.8563 2.1211 2.1211 1.8971 1.8971 1.4889 1.4889 1.2982
1.2982 0.9636 0.9636 0.7931 0.7931 0.7766 0.6336 0.6336 0.6571 0.5779
0.5779 0.5088 0.4239 0.3826 0.3745 0.3609 0.3225 0.3065 0.1673 0.1692
0.1750 0.1822 0.1875 0.1985 0.2066 0.2213 0.2848 0.2785 0.2694 0.2606
0.2432 0.2531 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.87090482
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403093.36573635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05351813
PAW double counting = 61068.59540550 -59446.68917418
entropy T*S EENTRO = -0.00166972
eigenvalues EBANDS = -2472.70024615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.83678169 eV
energy without entropy = -413.83511197 energy(sigma->0) = -413.83622511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9218
total energy-change (2. order) :-0.1908805E-01 (-0.9787881E-05)
number of electron 674.0000010 magnetization 0.0377353
augmentation part 200.1041823 magnetization 0.0172889
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.210884 electrons x Angstroem
Tr[quadrupol] -14398.434808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001301 eV
added-field ion interaction -20.647786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71445E-02 rms(broyden)= 0.71443E-02
rms(prec ) = 0.86972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5204
23.9549 11.6458 2.9401 2.1030 2.1030 2.1192 2.1192 1.4511 1.4511 1.2244
1.2244 1.0368 1.0368 1.0010 1.0010 0.6422 0.6422 0.7533 0.6289 0.6289
0.6374 0.6149 0.5064 0.4066 0.3788 0.3620 0.3418 0.3209 0.1666 0.1688
0.1715 0.1816 0.1882 0.1976 0.2067 0.2224 0.2946 0.2821 0.2737 0.2737
0.2550 0.2438 0.2441 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.00321697
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403094.27028318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.03738185
PAW double counting = 61067.36984256 -59445.46355885
entropy T*S EENTRO = -0.00166499
eigenvalues EBANDS = -2471.93102037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.85586974 eV
energy without entropy = -413.85420475 energy(sigma->0) = -413.85531475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10811
total energy-change (2. order) :-0.1725098E-01 (-0.1714082E-04)
number of electron 674.0000010 magnetization -0.0183463
augmentation part 200.1033761 magnetization -0.0228978
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.222020 electrons x Angstroem
Tr[quadrupol] -14398.540279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001442 eV
added-field ion interaction -21.075764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56384E-02 rms(broyden)= 0.56380E-02
rms(prec ) = 0.75302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3391
16.6664 9.4105 2.9381 2.4304 1.7621 1.7621 1.9090 1.3187 1.3187 1.2427
1.1952 0.9873 0.9873 0.6127 0.6127 0.7233 0.6406 0.5947 0.5947 0.5110
0.4200 0.4200 0.3590 0.3229 0.3156 0.3156 0.1678 0.1694 0.1803 0.1895
0.1966 0.2205 0.2205 0.2970 0.2685 0.2685 0.2719 0.2527 0.2447 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.57509713
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403096.76374622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.02599962
PAW double counting = 61065.59030769 -59443.67865874
entropy T*S EENTRO = -0.00166574
eigenvalues EBANDS = -2469.02067072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87312072 eV
energy without entropy = -413.87145498 energy(sigma->0) = -413.87256547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9283
total energy-change (2. order) :-0.4786744E-02 (-0.6220537E-05)
number of electron 674.0000010 magnetization 0.0062427
augmentation part 200.1030252 magnetization 0.0152115
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.231349 electrons x Angstroem
Tr[quadrupol] -14398.641579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001566 eV
added-field ion interaction -21.961289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35221E-02 rms(broyden)= 0.35217E-02
rms(prec ) = 0.42138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3327
16.5049 9.7347 3.0267 2.4281 1.8045 1.8045 1.9481 1.6977 1.1951 1.1951
1.2329 0.9732 0.9732 0.6122 0.6122 0.7122 0.7122 0.6430 0.5625 0.5625
0.4274 0.3971 0.3971 0.3593 0.3304 0.3203 0.1677 0.1693 0.1804 0.1901
0.1947 0.2166 0.2166 0.2995 0.2926 0.2668 0.2668 0.2717 0.2525 0.2447
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.68944860
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403099.28795302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.02634500
PAW double counting = 61065.05103487 -59443.14477288
entropy T*S EENTRO = -0.00165704
eigenvalues EBANDS = -2465.61056924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87790746 eV
energy without entropy = -413.87625043 energy(sigma->0) = -413.87735512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7415
total energy-change (2. order) :-0.1519311E-02 (-0.2573898E-05)
number of electron 674.0000010 magnetization -0.0039014
augmentation part 200.1030145 magnetization -0.0012904
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.234346 electrons x Angstroem
Tr[quadrupol] -14398.657725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001607 eV
added-field ion interaction -22.245839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33410E-02 rms(broyden)= 0.33407E-02
rms(prec ) = 0.44527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3286
16.5007 9.9463 3.0940 2.4157 1.8199 1.8199 2.0725 1.8451 1.1850 1.1850
1.2736 0.9339 0.9339 0.8134 0.8134 0.6172 0.6172 0.6520 0.5631 0.5631
0.4848 0.4443 0.4109 0.3740 0.3479 0.1678 0.1694 0.1805 0.1912 0.1912
0.2122 0.2122 0.3241 0.2993 0.2884 0.2884 0.2747 0.2747 0.2526 0.2614
0.2447 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.40485816
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403099.89557722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.02617058
PAW double counting = 61064.34193562 -59442.43297600
entropy T*S EENTRO = -0.00166047
eigenvalues EBANDS = -2464.72239370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87942677 eV
energy without entropy = -413.87776630 energy(sigma->0) = -413.87887328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6718
total energy-change (2. order) :-0.9634771E-03 (-0.1183207E-05)
number of electron 674.0000010 magnetization -0.0109586
augmentation part 200.1031326 magnetization -0.0080110
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.237289 electrons x Angstroem
Tr[quadrupol] -14398.687076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001647 eV
added-field ion interaction -22.525197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26558E-02 rms(broyden)= 0.26555E-02
rms(prec ) = 0.37094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3420
16.5083 10.2077 3.5798 2.3253 2.3253 1.7803 1.7803 1.8137 1.3410 1.3410
1.3266 0.9461 0.9461 0.9304 0.9304 0.6182 0.6182 0.6367 0.6367 0.5711
0.5711 0.4628 0.4104 0.3968 0.3542 0.1678 0.1694 0.1805 0.1910 0.1956
0.1956 0.3252 0.2140 0.3124 0.2970 0.2970 0.2712 0.2712 0.2712 0.2525
0.2525 0.2422 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.12545903
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403100.62082575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.02624290
PAW double counting = 61063.67047889 -59441.76026077
entropy T*S EENTRO = -0.00165924
eigenvalues EBANDS = -2463.72004156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88039025 eV
energy without entropy = -413.87873101 energy(sigma->0) = -413.87983717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7040
total energy-change (2. order) :-0.1101216E-02 (-0.1732689E-05)
number of electron 674.0000010 magnetization -0.0048198
augmentation part 200.1030485 magnetization -0.0009352
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.242193 electrons x Angstroem
Tr[quadrupol] -14398.749324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001716 eV
added-field ion interaction -22.990709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14083E-02 rms(broyden)= 0.14078E-02
rms(prec ) = 0.15614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
16.4582 10.5109 3.9366 2.3357 2.3357 1.7524 1.7524 1.8074 1.3701 1.3701
1.3540 0.9732 0.9732 0.9670 0.9670 0.6188 0.6188 0.6260 0.6260 0.6335
0.5665 0.5665 0.4074 0.3972 0.1494 0.3546 0.3546 0.1690 0.1699 0.1811
0.1886 0.2000 0.2075 0.3286 0.3162 0.3006 0.3006 0.2790 0.2700 0.2528
0.2528 0.2483 0.2425 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.65987897
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403102.10189070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.02789635
PAW double counting = 61062.76915866 -59440.85715645
entropy T*S EENTRO = -0.00166675
eigenvalues EBANDS = -2461.77792781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88149147 eV
energy without entropy = -413.87982472 energy(sigma->0) = -413.88093588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6666
total energy-change (2. order) :-0.4632529E-03 (-0.9257944E-06)
number of electron 674.0000010 magnetization -0.0138990
augmentation part 200.1028599 magnetization -0.0114260
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.245063 electrons x Angstroem
Tr[quadrupol] -14398.824155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001757 eV
added-field ion interaction -22.531967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10553E-02 rms(broyden)= 0.10548E-02
rms(prec ) = 0.12550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2495
13.7541 8.2561 3.1879 2.6846 1.7546 1.7546 2.1335 1.6352 1.1107 1.1107
1.1201 1.0222 1.0222 0.6393 0.6393 0.6005 0.6005 0.6173 0.6079 0.4749
0.1221 0.4124 0.3812 0.3638 0.1693 0.1693 0.1812 0.1889 0.2014 0.3338
0.3238 0.3151 0.2972 0.2754 0.2699 0.2699 0.2362 0.2540 0.2431 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.11857931
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403103.04406048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.02941769
PAW double counting = 61062.46308231 -59440.55061148
entropy T*S EENTRO = -0.00167424
eigenvalues EBANDS = -2461.29690409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88195472 eV
energy without entropy = -413.88028048 energy(sigma->0) = -413.88139664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6408
total energy-change (2. order) :-0.2576371E-03 (-0.4230505E-06)
number of electron 674.0000010 magnetization -0.0053411
augmentation part 200.1030213 magnetization -0.0014356
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.247141 electrons x Angstroem
Tr[quadrupol] -14398.846785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001787 eV
added-field ion interaction -22.723014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10382E-02 rms(broyden)= 0.10377E-02
rms(prec ) = 0.11296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
13.8407 8.5060 3.3266 2.6809 1.7515 1.7515 2.1492 1.7146 1.3012 1.3012
1.0906 1.0906 1.0438 0.6290 0.6290 0.6562 0.6562 0.6286 0.6286 0.5616
0.4379 0.1205 0.4107 0.3773 0.3691 0.1688 0.1694 0.1810 0.1889 0.3283
0.1991 0.3131 0.2998 0.2771 0.2771 0.2716 0.2671 0.2356 0.2537 0.2431
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.92750319
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403103.53263213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.02963675
PAW double counting = 61062.50138538 -59440.59113774
entropy T*S EENTRO = -0.00166798
eigenvalues EBANDS = -2460.61551609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88221236 eV
energy without entropy = -413.88054438 energy(sigma->0) = -413.88165636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5915
total energy-change (2. order) :-0.2686515E-03 (-0.4454597E-06)
number of electron 674.0000010 magnetization -0.0001051
augmentation part 200.1030108 magnetization 0.0018268
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.248214 electrons x Angstroem
Tr[quadrupol] -14398.895928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001802 eV
added-field ion interaction -22.081067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83259E-03 rms(broyden)= 0.83198E-03
rms(prec ) = 0.92491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2468
13.8855 8.6450 3.3499 2.6797 2.1828 1.7500 1.7500 1.7355 1.4787 1.3436
1.0905 1.0905 1.0151 0.6430 0.6430 0.6776 0.6437 0.6437 0.6321 0.5799
0.4624 0.1209 0.4143 0.3780 0.3687 0.3284 0.1692 0.1694 0.1809 0.1885
0.3136 0.1958 0.2172 0.2997 0.2808 0.2799 0.2716 0.2665 0.2592 0.2421
0.2524 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.56943461
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403103.82517181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.02977552
PAW double counting = 61062.63901540 -59440.72998649
entropy T*S EENTRO = -0.00166129
eigenvalues EBANDS = -2460.96410320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88248101 eV
energy without entropy = -413.88081971 energy(sigma->0) = -413.88192724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5566
total energy-change (2. order) :-0.1646716E-03 (-0.3174277E-06)
number of electron 674.0000010 magnetization 0.0054273
augmentation part 200.1031252 magnetization 0.0060591
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.246839 electrons x Angstroem
Tr[quadrupol] -14399.462318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001783 eV
added-field ion interaction -10.911656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13425E-02 rms(broyden)= 0.13421E-02
rms(prec ) = 0.19358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2513
13.8557 9.2399 3.4016 2.5169 2.2102 2.2102 1.6702 1.6702 1.5942 1.2828
1.0897 1.0897 1.0129 0.8066 0.6536 0.6536 0.6315 0.6315 0.6216 0.5861
0.5861 0.0692 0.4525 0.4002 0.3777 0.3662 0.3287 0.1686 0.1692 0.1809
0.1888 0.1859 0.2071 0.3134 0.3015 0.2791 0.2752 0.2706 0.2663 0.2422
0.2523 0.2481 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.73886488
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403103.91558631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.02961873
PAW double counting = 61062.75127864 -59440.84314352
entropy T*S EENTRO = -0.00165604
eigenvalues EBANDS = -2472.04223832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88264568 eV
energy without entropy = -413.88098964 energy(sigma->0) = -413.88209367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4556
total energy-change (2. order) :-0.5250322E-04 (-0.1688936E-06)
number of electron 674.0000010 magnetization 0.0057665
augmentation part 200.1031378 magnetization 0.0049268
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.246846 electrons x Angstroem
Tr[quadrupol] -14399.725872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001783 eV
added-field ion interaction -5.756502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62338E-03 rms(broyden)= 0.62258E-03
rms(prec ) = 0.90707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
13.8936 9.3097 3.4060 2.4655 2.4655 2.2748 1.6997 1.6997 1.7173 1.2898
1.0845 1.0845 1.0181 0.8993 0.7498 0.7498 0.6001 0.6001 0.6212 0.6016
0.6016 0.0708 0.4707 0.3902 0.3902 0.3756 0.3521 0.1682 0.1692 0.1808
0.1886 0.1886 0.3274 0.2067 0.3116 0.2967 0.2756 0.2756 0.2683 0.2683
0.2430 0.2489 0.2489 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.89401916
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403103.94889919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.02946563
PAW double counting = 61062.79554284 -59440.88745064
entropy T*S EENTRO = -0.00165881
eigenvalues EBANDS = -2477.16393345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88269818 eV
energy without entropy = -413.88103938 energy(sigma->0) = -413.88214525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5044
total energy-change (2. order) :-0.7085863E-04 (-0.2126561E-06)
number of electron 674.0000010 magnetization -0.0002197
augmentation part 200.1031357 magnetization -0.0012821
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.248142 electrons x Angstroem
Tr[quadrupol] -14399.847303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001801 eV
added-field ion interaction -3.565639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10478E-02 rms(broyden)= 0.10472E-02
rms(prec ) = 0.14998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
11.8243 6.1815 3.7659 2.5468 2.5468 2.2082 1.7704 1.2406 0.9747 0.9747
1.0761 1.0761 0.9761 0.8241 0.6257 0.6257 0.6501 0.6501 0.0321 0.5396
0.4667 0.4560 0.4165 0.3810 0.1812 0.1763 0.1684 0.1690 0.3415 0.3341
0.2016 0.3063 0.3019 0.2711 0.2711 0.2701 0.2423 0.2493 0.2518 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.08486295
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403104.09062391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.02945428
PAW double counting = 61062.79565290 -59440.88772093
entropy T*S EENTRO = -0.00166439
eigenvalues EBANDS = -2479.21294619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88276904 eV
energy without entropy = -413.88110466 energy(sigma->0) = -413.88221425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3457
total energy-change (2. order) :-0.8999498E-04 (-0.8608211E-07)
number of electron 674.0000010 magnetization -0.0017169
augmentation part 200.1030884 magnetization -0.0014265
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.249208 electrons x Angstroem
Tr[quadrupol] -14399.937109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001817 eV
added-field ion interaction -2.093871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10451E-02 rms(broyden)= 0.10447E-02
rms(prec ) = 0.15303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1649
11.8766 6.0930 4.2938 2.3590 2.3590 2.2534 1.8906 1.2336 1.2002 1.2002
0.9693 0.9693 0.9769 0.8192 0.6211 0.6211 0.6834 0.6448 0.5707 0.0429
0.4723 0.4448 0.4230 0.3857 0.3857 0.1813 0.1758 0.1686 0.1687 0.2013
0.3351 0.3318 0.3031 0.3031 0.2711 0.2711 0.2700 0.2520 0.2476 0.2476
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.55661604
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403104.31105495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.02972667
PAW double counting = 61062.77198534 -59440.86417543
entropy T*S EENTRO = -0.00166445
eigenvalues EBANDS = -2480.46450851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88285904 eV
energy without entropy = -413.88119459 energy(sigma->0) = -413.88230422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3405
total energy-change (2. order) :-0.2735219E-04 (-0.6424438E-07)
number of electron 674.0000010 magnetization -0.0018115
augmentation part 200.1030729 magnetization -0.0012483
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.249765 electrons x Angstroem
Tr[quadrupol] -14399.944154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001825 eV
added-field ion interaction -2.098551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10030E-02 rms(broyden)= 0.10025E-02
rms(prec ) = 0.14749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
11.9303 6.1283 4.5317 2.2187 2.2187 2.0779 2.0779 1.4302 1.2816 1.2816
0.9626 0.9626 0.9815 0.7081 0.7081 0.8219 0.7324 0.6311 0.6311 0.0384
0.4879 0.4879 0.4490 0.4138 0.3851 0.1812 0.1710 0.1685 0.1687 0.1996
0.3405 0.3354 0.3121 0.3038 0.3038 0.2733 0.2663 0.2663 0.2423 0.2524
0.2481 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.55192733
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403104.41427349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.02985630
PAW double counting = 61062.78310484 -59440.87537889
entropy T*S EENTRO = -0.00166473
eigenvalues EBANDS = -2480.35667401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88288639 eV
energy without entropy = -413.88122165 energy(sigma->0) = -413.88233148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3179
total energy-change (2. order) :-0.1754193E-04 (-0.4642599E-07)
number of electron 674.0000010 magnetization -0.0015646
augmentation part 200.1030631 magnetization -0.0009662
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.250082 electrons x Angstroem
Tr[quadrupol] -14399.950129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001830 eV
added-field ion interaction -2.101212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46000E-03 rms(broyden)= 0.45891E-03
rms(prec ) = 0.67827E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1616
11.9851 6.1280 4.6049 2.3806 2.3806 2.2166 2.2166 1.4601 1.2671 0.9608
0.9608 1.0267 0.9803 0.8725 0.8286 0.7189 0.7189 0.6583 0.6427 0.0383
0.4871 0.4871 0.4469 0.4469 0.4159 0.3773 0.1813 0.1709 0.1687 0.1686
0.3457 0.3348 0.1980 0.3038 0.3038 0.2778 0.2778 0.2708 0.2569 0.2488
0.2477 0.2423 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.54926193
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403104.49884026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.03002124
PAW double counting = 61062.78994496 -59440.88215415
entropy T*S EENTRO = -0.00166170
eigenvalues EBANDS = -2480.26969220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88290393 eV
energy without entropy = -413.88124223 energy(sigma->0) = -413.88235003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2651
total energy-change (2. order) :-0.6142189E-05 (-0.1742809E-07)
number of electron 674.0000010 magnetization -0.0015646
augmentation part 200.1030631 magnetization -0.0009662
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.250359 electrons x Angstroem
Tr[quadrupol] -14399.954091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001834 eV
added-field ion interaction -2.103538 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.54693196
Ewald energy TEWEN = 353142.44958294
-Hartree energ DENC = -403104.55691484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.03014582
PAW double counting = 61062.78173624 -59440.87389640
entropy T*S EENTRO = -0.00166184
eigenvalues EBANDS = -2480.20946726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88291007 eV
energy without entropy = -413.88124823 energy(sigma->0) = -413.88235613
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.8003 2 -73.7890 3 -73.7951 4 -73.8022 5 -73.8008
6 -73.8025 7 -73.7995 8 -73.8035 9 -73.8064 10 -73.7900
11 -73.7987 12 -73.7870 13 -73.8026 14 -73.7957 15 -73.8051
16 -73.7955 17 -74.3118 18 -74.3255 19 -74.3084 20 -74.3135
21 -74.3082 22 -74.3229 23 -74.3086 24 -74.3324 25 -74.3169
26 -74.3121 27 -74.3151 28 -74.3100 29 -74.3252 30 -74.3180
31 -74.3174 32 -74.3251 33 -74.3343 34 -74.3095 35 -74.3418
36 -74.3163 37 -74.3076 38 -74.3015 39 -74.3129 40 -74.3131
41 -74.3174 42 -74.3154 43 -74.3196 44 -74.3152 45 -74.3040
46 -74.3157 47 -74.3393 48 -74.3047 49 -73.8138 50 -73.7792
51 -73.8321 52 -73.7982 53 -73.8480 54 -73.7750 55 -73.8139
56 -73.8034 57 -73.7970 58 -73.7987 59 -73.7965 60 -73.8127
61 -73.8108 62 -73.8602 63 -73.7840 64 -73.7989 65 -37.9167
66 -37.9500 67 -39.1306 68 -39.7694 69 -75.3740 70 -76.0111
71 -77.2891 72 -76.6430 73 -95.1891
E-fermi : -0.1484 XC(G=0): -5.1612 alpha+bet : -5.3869
Fermi energy: -0.1483894907
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1239 1.00000
2 -20.8621 1.00000
3 -20.3959 1.00000
4 -18.3692 1.00000
5 -11.4916 1.00000
6 -9.7475 1.00000
7 -8.4355 1.00000
8 -8.4017 1.00000
9 -8.2231 1.00000
10 -7.9092 1.00000
11 -7.9079 1.00000
12 -7.9065 1.00000
13 -7.9039 1.00000
14 -7.9009 1.00000
15 -7.8991 1.00000
16 -7.4576 1.00000
17 -7.2550 1.00000
18 -7.2193 1.00000
19 -6.9779 1.00000
20 -6.9762 1.00000
21 -6.9738 1.00000
22 -6.8356 1.00000
23 -6.8342 1.00000
24 -6.8339 1.00000
25 -6.8273 1.00000
26 -6.8199 1.00000
27 -6.8181 1.00000
28 -6.8141 1.00000
29 -6.8120 1.00000
30 -6.8115 1.00000
31 -6.7719 1.00000
32 -6.3740 1.00000
33 -6.3724 1.00000
34 -6.3705 1.00000
35 -6.0833 1.00000
36 -6.0784 1.00000
37 -6.0734 1.00000
38 -6.0718 1.00000
39 -6.0700 1.00000
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50 -5.9734 1.00000
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55 -5.9032 1.00000
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57 -5.8992 1.00000
58 -5.8948 1.00000
59 -5.7426 1.00000
60 -5.7241 1.00000
61 -5.7142 1.00000
62 -5.7071 1.00000
63 -5.7065 1.00000
64 -5.7001 1.00000
65 -5.5879 1.00000
66 -5.5860 1.00000
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68 -5.5787 1.00000
69 -5.5773 1.00000
70 -5.5747 1.00000
71 -5.5097 1.00000
72 -5.2444 1.00000
73 -5.2364 1.00000
74 -5.2348 1.00000
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77 -5.2288 1.00000
78 -5.1728 1.00000
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80 -5.1352 1.00000
81 -5.0921 1.00000
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84 -5.0716 1.00000
85 -5.0676 1.00000
86 -5.0643 1.00000
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88 -5.0326 1.00000
89 -5.0301 1.00000
90 -5.0260 1.00000
91 -5.0259 1.00000
92 -5.0249 1.00000
93 -4.8698 1.00000
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95 -4.6369 1.00000
96 -4.6309 1.00000
97 -4.6184 1.00000
98 -4.6151 1.00000
99 -4.6109 1.00000
100 -4.5889 1.00000
101 -4.5723 1.00000
102 -4.5661 1.00000
103 -4.5660 1.00000
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105 -4.5595 1.00000
106 -4.5576 1.00000
107 -4.5542 1.00000
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111 -4.5357 1.00000
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113 -4.4325 1.00000
114 -4.4255 1.00000
115 -4.4248 1.00000
116 -4.4234 1.00000
117 -4.4201 1.00000
118 -4.4008 1.00000
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120 -4.1501 1.00000
121 -4.1416 1.00000
122 -4.1380 1.00000
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124 -4.1263 1.00000
125 -4.1208 1.00000
126 -4.1182 1.00000
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128 -4.0726 1.00000
129 -4.0507 1.00000
130 -4.0501 1.00000
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132 -4.0077 1.00000
133 -3.9880 1.00000
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206 -2.8816 1.00000
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208 -2.8545 1.00000
209 -2.8512 1.00000
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215 -2.6595 1.00000
216 -2.6310 1.00000
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218 -2.4440 1.00000
219 -2.4364 1.00000
220 -2.4321 1.00000
221 -2.4304 1.00000
222 -2.4258 1.00000
223 -2.4010 1.00000
224 -2.3813 1.00000
225 -2.3749 1.00000
226 -2.3734 1.00000
227 -2.3719 1.00000
228 -2.3643 1.00000
229 -2.3412 1.00000
230 -2.3175 1.00000
231 -2.3135 1.00000
232 -2.3072 1.00000
233 -2.2562 1.00000
234 -2.2403 1.00000
235 -2.2242 1.00000
236 -2.1731 1.00000
237 -2.1683 1.00000
238 -2.1669 1.00000
239 -2.1611 1.00000
240 -2.1601 1.00000
241 -2.1542 1.00000
242 -2.0828 1.00000
243 -2.0785 1.00000
244 -2.0735 1.00000
245 -2.0682 1.00000
246 -2.0339 1.00000
247 -1.9592 1.00000
248 -1.8024 1.00000
249 -1.7897 1.00000
250 -1.7793 1.00000
251 -1.7764 1.00000
252 -1.7749 1.00000
253 -1.7690 1.00000
254 -1.7461 1.00000
255 -1.7344 1.00000
256 -1.7191 1.00000
257 -1.7013 1.00000
258 -1.6969 1.00000
259 -1.6936 1.00000
260 -1.6892 1.00000
261 -1.6883 1.00000
262 -1.6684 1.00000
263 -1.6615 1.00000
264 -1.6598 1.00000
265 -1.6556 1.00000
266 -1.6549 1.00000
267 -1.6497 1.00000
268 -1.6155 1.00000
269 -1.4961 1.00000
270 -1.4860 1.00000
271 -1.4810 1.00000
272 -1.4755 1.00000
273 -1.4721 1.00000
274 -1.4714 1.00000
275 -1.4187 1.00000
276 -1.4139 1.00000
277 -1.4107 1.00000
278 -1.4102 1.00000
279 -1.3979 1.00000
280 -1.3689 1.00000
281 -1.3665 1.00000
282 -1.3602 1.00000
283 -1.3551 1.00000
284 -1.3496 1.00000
285 -1.3369 1.00000
286 -1.3264 1.00000
287 -1.2923 1.00000
288 -1.2169 1.00000
289 -1.2136 1.00000
290 -1.2068 1.00000
291 -1.2039 1.00000
292 -1.1953 1.00000
293 -1.1911 1.00000
294 -1.1797 1.00000
295 -1.0921 1.00000
296 -1.0897 1.00000
297 -1.0868 1.00000
298 -0.9119 1.00000
299 -0.9062 1.00000
300 -0.8734 1.00000
301 -0.6885 1.00000
302 -0.6846 1.00000
303 -0.6820 1.00000
304 -0.6797 1.00000
305 -0.6770 1.00000
306 -0.6759 1.00000
307 -0.6167 1.00000
308 -0.6127 1.00000
309 -0.5233 1.00000
310 -0.4921 1.00000
311 -0.4843 1.00000
312 -0.4804 1.00000
313 -0.4789 1.00000
314 -0.4586 1.00000
315 -0.4310 1.00000
316 -0.3682 1.00000
317 -0.3543 1.00000
318 -0.3327 1.00000
319 -0.2807 1.00059
320 -0.2791 1.00068
321 -0.2774 1.00081
322 -0.1733 0.86920
323 -0.1627 0.73212
324 -0.1181 0.07725
325 -0.1174 0.07108
326 -0.1120 0.03108
327 -0.1106 0.02222
328 -0.1082 0.00921
329 -0.1053 -0.00412
330 -0.1033 -0.01161
331 -0.1012 -0.01832
332 -0.1005 -0.02025
333 -0.0920 -0.03381
334 -0.0909 -0.03451
335 -0.0842 -0.03498
336 -0.0468 -0.00719
337 -0.0465 -0.00707
338 -0.0436 -0.00581
339 0.1027 -0.00000
340 0.1103 -0.00000
341 0.1162 -0.00000
342 0.1270 -0.00000
343 0.1303 -0.00000
344 0.1319 -0.00000
345 0.1343 -0.00000
346 0.1350 -0.00000
347 0.1497 -0.00000
348 0.1546 -0.00000
349 0.1558 -0.00000
350 0.1567 -0.00000
351 0.1601 -0.00000
352 0.1619 -0.00000
353 0.2328 -0.00000
354 0.3610 -0.00000
355 0.4368 -0.00000
356 0.4394 -0.00000
357 0.4408 -0.00000
358 0.4649 -0.00000
359 0.4657 -0.00000
360 0.4668 -0.00000
361 0.5356 -0.00000
362 0.7944 -0.00000
363 0.8098 -0.00000
364 0.8367 -0.00000
365 1.9187 0.00000
366 1.9202 0.00000
367 1.9211 0.00000
368 1.9222 0.00000
369 1.9233 0.00000
370 1.9240 0.00000
371 2.1591 0.00000
372 2.1782 0.00000
373 2.2227 0.00000
374 2.2298 0.00000
375 2.2366 0.00000
376 2.2438 0.00000
377 2.2585 0.00000
378 2.2766 0.00000
379 2.3535 0.00000
380 2.4404 0.00000
381 2.4506 0.00000
382 2.4571 0.00000
383 2.4607 0.00000
384 2.4686 0.00000
385 2.5100 0.00000
386 2.5841 0.00000
387 2.5931 0.00000
388 2.5984 0.00000
389 2.9248 0.00000
390 2.9305 0.00000
391 2.9359 0.00000
392 3.1703 0.00000
393 3.5097 0.00000
394 3.5520 0.00000
395 3.5625 0.00000
396 3.5839 0.00000
397 3.6040 0.00000
398 3.6334 0.00000
399 4.0122 0.00000
400 4.4594 0.00000
401 4.5167 0.00000
402 4.5413 0.00000
403 4.5558 0.00000
404 4.6458 0.00000
405 4.6989 0.00000
406 4.9681 0.00000
407 5.2951 0.00000
408 5.3335 0.00000
409 5.3907 0.00000
410 5.4396 0.00000
411 5.4521 0.00000
412 5.4733 0.00000
413 5.4830 0.00000
414 5.5758 0.00000
415 5.7399 0.00000
416 5.8370 0.00000
417 5.8789 0.00000
418 5.8896 0.00000
419 5.9601 0.00000
420 5.9801 0.00000
421 6.0004 0.00000
422 6.0166 0.00000
423 6.0650 0.00000
424 6.1408 0.00000
425 6.3236 0.00000
426 6.3453 0.00000
427 6.4000 0.00000
428 6.4586 0.00000
429 6.4642 0.00000
430 6.4999 0.00000
431 6.6277 0.00000
432 6.6500 0.00000
433 6.7338 0.00000
434 6.7631 0.00000
435 6.7724 0.00000
436 6.8825 0.00000
437 6.9899 0.00000
438 7.1067 0.00000
439 7.1440 0.00000
440 7.1595 0.00000
441 7.1983 0.00000
442 7.2386 0.00000
443 7.2684 0.00000
444 7.2780 0.00000
445 7.3207 0.00000
446 7.3506 0.00000
447 7.4058 0.00000
448 7.4948 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.1238 1.00000
2 -20.8620 1.00000
3 -20.3958 1.00000
4 -18.3691 1.00000
5 -11.4916 1.00000
6 -9.5039 1.00000
7 -8.8250 1.00000
8 -8.4323 1.00000
9 -8.2735 1.00000
10 -8.2115 1.00000
11 -8.1952 1.00000
12 -8.1227 1.00000
13 -7.5288 1.00000
14 -7.4224 1.00000
15 -7.3217 1.00000
16 -7.3191 1.00000
17 -7.1927 1.00000
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26 -6.7501 1.00000
27 -6.6484 1.00000
28 -6.6479 1.00000
29 -6.6112 1.00000
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32 -6.4814 1.00000
33 -6.4773 1.00000
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160 -3.4809 1.00000
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162 -3.4400 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.74841
E6 (eV) : -19.9681
E8 (eV) : -17.7803
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65230 1353.65230 1353.65230
Ewald 388759.08024387962.17634************ -518.57097 -159.10555 28.72047
Hartree399036.35071398426.24174************ -325.25319 -149.54629 60.62239
E(xc) -2989.01655 -2989.76247 -3007.73199 -0.84264 -0.14024 -0.12646
Local ************************805755.32931 823.68812 311.31881 -99.53892
n-local 308.44503 309.45915 244.75001 -0.22825 1.40597 -0.77952
augment 3335.43962 3335.79210 3450.55559 0.84352 -0.74348 0.33044
Kinetic 9849.14219 9847.86936 10166.50215 22.80671 -6.04978 12.51655
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67479 -39.52355 -26.59780 -0.02138 -0.01044 -0.01595
-------------------------------------------------------------------------------------
Total -72.63345 -69.76961 -0.32743 2.42192 -2.87100 1.72900
in kB -37.62827 -36.14464 -0.16963 1.25469 -1.48734 0.89572
external pressure = -24.65 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.247E+01 0.134E+02 -.781E+03 -.245E+01 -.134E+02 0.780E+03 -.990E-02 0.222E-01 0.362E+00 0.347E-03 -.688E-03 -.186E-01
-.394E+01 -.556E+01 -.783E+03 0.394E+01 0.556E+01 0.783E+03 0.406E-02 0.826E-02 0.404E+00 0.670E-03 -.144E-02 -.188E-01
0.228E+01 0.611E+01 -.783E+03 -.228E+01 -.613E+01 0.783E+03 0.128E-02 0.218E-01 0.385E+00 0.196E-02 -.153E-02 -.185E-01
0.693E+01 -.583E+01 -.774E+03 -.692E+01 0.590E+01 0.774E+03 -.231E-01 -.758E-01 0.411E+00 -.554E-03 -.111E-02 -.188E-01
-.150E+02 -.744E+01 -.746E+03 0.150E+02 0.742E+01 0.746E+03 -.908E-02 0.230E-01 0.338E+00 -.951E-03 0.826E-03 -.192E-01
-.777E+01 0.135E+02 -.743E+03 0.785E+01 -.135E+02 0.742E+03 -.968E-01 0.362E-01 0.431E+00 -.106E-02 0.186E-02 -.192E-01
-.195E+01 -.794E+01 -.719E+03 0.194E+01 0.795E+01 0.718E+03 0.237E-02 -.234E-01 0.288E+00 0.610E-03 0.320E-04 -.201E-01
-.893E+01 0.514E+01 -.770E+03 0.893E+01 -.523E+01 0.770E+03 -.193E-01 0.115E+00 0.421E+00 -.193E-02 0.247E-02 -.181E-01
-.653E+01 -.151E+02 -.755E+03 0.652E+01 0.152E+02 0.754E+03 0.189E-01 -.927E-01 0.438E+00 0.448E-03 -.303E-02 -.191E-01
-.182E+01 -.866E+00 -.788E+03 0.180E+01 0.876E+00 0.788E+03 0.172E-01 -.124E-01 0.361E+00 -.266E-03 -.185E-02 -.179E-01
0.371E+01 -.179E+02 -.771E+03 -.372E+01 0.179E+02 0.771E+03 0.819E-02 0.511E-01 0.252E+00 -.558E-03 -.263E-02 -.190E-01
-.283E+01 0.615E+01 -.784E+03 0.285E+01 -.615E+01 0.784E+03 -.175E-01 0.899E-03 0.365E+00 -.204E-02 -.101E-02 -.182E-01
0.894E+01 0.546E+02 -.242E+04 -.906E+01 -.553E+02 0.242E+04 0.151E+00 0.640E+00 0.177E+01 0.710E-03 0.624E-03 -.743E-02
0.236E+02 0.574E+02 -.261E+04 -.237E+02 -.576E+02 0.261E+04 0.306E-01 0.239E+00 0.941E+00 0.118E-02 -.536E-03 -.591E-02
0.643E+02 0.548E+02 -.251E+04 -.648E+02 -.556E+02 0.250E+04 0.608E+00 0.841E+00 0.228E+01 0.739E-03 0.124E-02 -.623E-02
-.104E+02 0.631E+02 -.258E+04 0.105E+02 -.632E+02 0.258E+04 -.226E-01 0.135E+00 0.818E+00 -.749E-03 -.235E-04 -.633E-02
0.190E+02 -.785E+02 -.246E+04 -.187E+02 0.794E+02 0.246E+04 -.292E+00 -.870E+00 0.216E+01 0.207E-03 0.873E-04 -.742E-02
0.111E+02 -.237E+02 -.262E+04 -.111E+02 0.238E+02 0.262E+04 0.686E-01 -.709E-01 0.856E+00 -.992E-03 -.116E-02 -.645E-02
0.503E+02 -.288E+02 -.257E+04 -.507E+02 0.290E+02 0.257E+04 0.383E+00 -.238E+00 0.121E+01 -.596E-03 0.105E-02 -.718E-02
0.818E+01 0.673E+01 -.264E+04 -.820E+01 -.671E+01 0.264E+04 0.199E-01 -.104E-01 0.942E+00 0.613E-05 -.965E-03 -.670E-02
0.114E+02 0.185E+02 -.264E+04 -.114E+02 -.186E+02 0.264E+04 0.497E-01 0.118E+00 0.938E+00 0.534E-03 -.500E-03 -.475E-02
0.165E-01 0.116E+02 -.262E+04 -.101E+00 -.116E+02 0.261E+04 0.817E-01 0.211E-01 0.965E+00 -.756E-03 0.198E-02 -.563E-02
-.251E+02 0.191E+02 -.263E+04 0.251E+02 -.192E+02 0.263E+04 -.181E-02 0.654E-01 0.899E+00 -.971E-03 0.613E-04 -.507E-02
-.716E+02 0.211E+02 -.252E+04 0.719E+02 -.213E+02 0.252E+04 -.394E+00 0.193E+00 0.816E+00 -.697E-03 0.139E-02 -.678E-02
-.122E+02 -.211E+02 -.263E+04 0.123E+02 0.211E+02 0.263E+04 -.487E-01 -.595E-01 0.928E+00 0.939E-03 -.156E-02 -.608E-02
-.410E+02 -.779E+02 -.247E+04 0.413E+02 0.780E+02 0.247E+04 -.390E+00 -.220E+00 0.372E+00 0.444E-03 -.448E-03 -.771E-02
-.669E+01 -.484E+02 -.262E+04 0.674E+01 0.486E+02 0.262E+04 -.477E-01 -.148E+00 0.917E+00 0.501E-04 -.170E-02 -.587E-02
-.335E+02 -.289E+02 -.261E+04 0.336E+02 0.290E+02 0.261E+04 -.421E-01 -.500E-01 0.953E+00 -.514E-04 0.459E-03 -.694E-02
-.225E+02 0.461E+02 -.256E+03 0.217E+02 -.441E+02 0.256E+03 -.524E+00 0.134E+01 0.783E+00 0.263E-04 -.149E-04 0.303E-03
-.376E+02 -.392E+02 -.261E+03 0.385E+02 0.405E+02 0.259E+03 -.190E+01 -.177E+01 0.354E+01 0.629E-04 0.347E-04 0.161E-03
-.336E+02 0.334E+02 -.308E+03 0.402E+02 -.362E+02 0.311E+03 -.671E+01 0.335E+01 -.231E+01 0.281E-04 -.717E-05 0.377E-03
0.193E+02 -.931E+02 -.325E+03 -.193E+02 0.100E+03 0.328E+03 0.132E+00 -.774E+01 -.216E+01 -.464E-04 0.110E-03 0.426E-03
-.435E+02 -.118E+03 -.168E+04 0.293E+02 0.117E+03 0.169E+04 0.161E+02 -.612E-01 -.213E+02 0.252E-03 0.952E-04 0.187E-02
0.169E+03 -.957E+00 -.181E+04 -.201E+03 -.215E+02 0.179E+04 0.318E+02 0.226E+02 0.170E+02 -.134E-03 0.212E-03 0.233E-02
-.248E+03 0.214E+03 -.161E+04 0.280E+03 -.235E+03 0.159E+04 -.323E+02 0.187E+02 0.156E+02 0.176E-03 -.174E-03 0.309E-02
0.230E+03 -.618E+02 -.164E+04 -.265E+03 0.761E+02 0.164E+04 0.379E+02 -.166E+02 0.350E+01 -.153E-03 0.133E-04 0.357E-02
-.697E+02 -.831E+00 -.173E+04 0.736E+02 0.414E+01 0.175E+04 -.582E+01 -.110E+01 -.141E+02 0.250E-03 -.818E-04 0.377E-02
-----------------------------------------------------------------------------------------------
-.388E+02 -.191E+02 -.649E+00 0.284E-13 -.426E-13 0.102E-10 0.388E+02 0.191E+02 0.147E+01 0.441E-03 0.137E-03 -.820E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00186 6.36665 0.02007 0.002960 -0.003297 -0.005026
9.61844 8.76693 0.01494 0.005504 -0.003457 0.005507
8.23288 6.36734 0.02089 -0.001475 -0.004368 -0.024669
6.84471 8.76752 0.02616 -0.000429 -0.002080 -0.010324
12.38677 3.96493 0.02141 0.005778 -0.002096 -0.007115
11.00410 1.56257 0.03027 -0.000255 -0.000475 -0.003174
9.61835 3.96486 0.02344 -0.001460 -0.003646 -0.016237
2.68946 1.56515 0.02148 -0.001454 0.005615 0.003336
15.15967 8.76675 0.03000 0.002792 -0.002351 -0.001640
13.77163 6.36781 0.01668 0.004118 -0.001856 -0.005177
12.38716 8.76601 0.02167 0.002569 -0.000841 0.005005
5.45870 6.36721 0.01652 0.002127 -0.006132 -0.013760
8.23098 1.56210 0.02649 0.001197 0.001661 -0.003401
6.84715 3.96352 0.02024 -0.002402 -0.000019 -0.006741
5.45990 1.56341 0.02656 0.002648 -0.000600 -0.004467
4.07318 3.96384 0.01843 0.004105 -0.000048 -0.016836
12.38789 7.16175 2.31775 0.002007 -0.002553 -0.000777
11.00463 4.75814 2.31788 -0.002899 0.001145 -0.012038
9.61938 7.16455 2.31420 -0.003921 0.002818 -0.005501
13.77348 4.76044 2.30755 0.013051 0.003910 0.009042
11.00423 9.56099 2.32269 -0.003266 -0.001536 0.006557
4.07912 2.36238 2.32288 -0.001569 0.001710 -0.016609
8.23581 9.56654 2.31418 -0.001207 -0.000318 -0.001623
12.39414 2.35784 2.32192 0.004395 0.008720 0.004874
8.23327 4.75973 2.31140 -0.004189 0.010655 -0.013121
6.84367 7.16180 2.31168 0.004915 0.002233 -0.000414
5.45968 4.75836 2.30636 -0.006801 0.011521 0.007037
15.15980 7.15986 2.31543 0.006630 -0.005362 0.001391
9.61966 2.35562 2.32084 -0.000832 0.003920 -0.002297
13.77293 9.56096 2.32626 0.006810 0.001286 -0.003514
6.84625 2.35955 2.32251 -0.004001 -0.003275 -0.008491
16.54737 9.55678 2.33297 0.003677 -0.006357 0.001903
5.46388 3.15438 4.57905 -0.031623 -0.005505 -0.060286
4.06870 5.55322 4.55339 0.014915 0.006893 -0.007859
2.68466 3.15287 4.57527 0.026352 0.010127 0.012407
12.38473 5.55117 4.57023 0.000300 0.005556 -0.015269
6.84567 0.75604 4.58775 0.006068 0.007702 -0.015870
11.00245 7.95746 4.58215 0.003439 0.005342 -0.019611
4.07399 0.75987 4.58366 -0.000892 -0.002653 -0.016014
13.77471 7.96330 4.57658 -0.003730 -0.008844 -0.005758
9.62400 5.55414 4.56515 -0.001916 0.001141 -0.031341
8.24274 3.15032 4.56834 -0.017135 0.018742 0.010057
6.84755 5.55840 4.55201 -0.001952 -0.016741 0.004677
11.00881 3.14401 4.57788 -0.017843 0.027380 -0.007734
8.23088 7.97490 4.56071 0.008636 -0.011353 -0.015169
1.30164 0.75667 4.58789 0.002567 -0.004391 -0.021707
5.45986 7.95505 4.58707 -0.000042 -0.011522 -0.011939
9.62006 0.75279 4.59074 -0.008140 0.005314 -0.014797
6.84640 3.93971 6.83563 0.026702 0.024193 0.072592
5.45411 1.54203 6.88783 0.020478 0.030499 -0.015851
4.04815 3.94426 6.84663 0.065446 0.023366 0.018513
8.23204 1.54606 6.88609 -0.000575 0.041252 0.030187
5.45741 6.35570 6.84133 -0.012367 -0.030737 0.008222
15.15468 8.75520 6.89223 0.004991 0.000434 -0.008618
13.75594 6.36056 6.84221 -0.002316 0.007530 0.004252
12.38561 8.75511 6.88782 -0.000717 0.008113 -0.011862
2.68035 1.54680 6.88793 0.004903 -0.002274 -0.015732
12.38070 3.95049 6.87971 -0.004523 0.005305 -0.019350
11.00081 1.54845 6.89476 -0.005407 0.009464 -0.026510
9.63301 3.94917 6.86386 -0.100006 -0.015222 0.086647
9.61834 8.76033 6.88296 -0.002968 -0.002719 -0.027725
8.25044 6.37983 6.81618 -0.060710 -0.129393 0.174783
6.84748 8.76003 6.88678 -0.001719 -0.005822 -0.031497
11.00388 6.35655 6.88153 0.009617 0.000951 -0.044310
8.31104 3.67258 9.39915 -1.290717 3.208232 1.057976
8.15530 5.40824 8.69189 -0.950910 -0.478013 2.087575
5.55402 4.82981 9.55435 -0.103310 0.511276 0.050545
4.70663 6.17247 9.52817 0.090596 -0.386127 0.049183
7.69790 4.94738 9.58662 1.782863 -0.514263 -5.349711
4.69575 5.22883 9.25563 -0.027405 0.104484 -0.124048
8.71345 3.47283 10.81500 -0.336361 -2.284637 0.975685
6.28667 4.75555 11.42869 2.845584 -2.361488 1.017031
7.72827 4.24387 11.63513 -1.969301 2.203884 0.396537
-----------------------------------------------------------------------------------
total drift: -0.000275 0.000143 0.000250
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -451.6313190645 eV
energy without entropy= -451.6296572235 energy(sigma->0) = -451.63076512
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.214 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.275 7.195 7.835
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.198 7.836
41 0.366 0.274 7.198 7.838
42 0.366 0.274 7.198 7.837
43 0.367 0.274 7.198 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.201 7.841
46 0.365 0.274 7.198 7.837
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.199 7.837
49 0.369 0.214 7.215 7.798
50 0.375 0.213 7.205 7.793
51 0.365 0.212 7.209 7.786
52 0.375 0.215 7.203 7.793
53 0.364 0.215 7.209 7.788
54 0.375 0.213 7.206 7.794
55 0.376 0.215 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.215 7.203 7.793
58 0.376 0.215 7.204 7.794
59 0.375 0.215 7.202 7.792
60 0.375 0.217 7.208 7.800
61 0.376 0.216 7.201 7.794
62 0.382 0.228 7.214 7.824
63 0.375 0.214 7.205 7.793
64 0.375 0.215 7.204 7.794
65 0.756 0.316 0.145 1.218
66 1.050 0.541 0.250 1.841
67 1.138 0.639 0.342 2.119
68 1.168 0.616 0.344 2.127
69 0.155 0.615 0.000 0.770
70 0.147 0.638 0.000 0.786
71 0.156 0.622 0.000 0.778
72 0.157 0.612 0.000 0.769
73 0.533 0.661 0.090 1.285
--------------------------------------------------
tot 28.94 20.88 462.02 511.84
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 -0.000
2 0.000 -0.000 -0.000 -0.000
3 0.000 0.000 -0.000 -0.000
4 0.000 0.000 -0.000 -0.000
5 0.000 0.000 -0.000 -0.000
6 0.000 0.000 -0.000 -0.000
7 0.000 0.000 -0.000 -0.000
8 0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 0.000 0.000 -0.000 -0.000
11 0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 0.000 0.000 -0.000 -0.000
24 0.000 0.000 -0.000 -0.000
25 0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 0.000 0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 -0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 -0.000 -0.000 -0.000 -0.000
66 0.000 -0.000 -0.000 -0.000
67 0.000 0.000 -0.000 0.000
68 0.000 0.000 -0.000 -0.000
69 -0.000 -0.000 -0.000 -0.000
70 0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot 0.00 0.00 -0.00 -0.00
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
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5934.701
User time (sec): 4706.068
System time (sec): 1228.633
Elapsed time (sec): 5941.156
Maximum memory used (kb): 215668.
Average memory used (kb): N/A
Minor page faults: 153911
Major page faults: 0
Voluntary context switches: 3269