iterations/neb0_image03_iter13_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 2024.09.18 05:49:50
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- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79
19 2.79
2 0.411 0.913 0.001- 1 2.77 3 2.77 4 2.77 11 2.77 8 2.77 15 2.77 23 2.79 21 2.79
19 2.80
3 0.411 0.663 0.001- 14 2.77 7 2.77 1 2.77 2 2.77 4 2.77 12 2.77 25 2.79 19 2.79
26 2.79
4 0.161 0.913 0.001- 6 2.77 8 2.77 9 2.77 2 2.77 12 2.77 3 2.77 23 2.79 32 2.79
26 2.80
5 0.911 0.413 0.001- 8 2.77 16 2.77 7 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.79
20 2.80
6 0.911 0.163 0.001- 13 2.77 4 2.77 8 2.77 9 2.77 7 2.77 5 2.77 29 2.79 32 2.80
24 2.80
7 0.661 0.413 0.001- 6 2.77 5 2.77 3 2.77 14 2.77 1 2.77 13 2.77 18 2.79 29 2.79
25 2.80
8 0.161 0.163 0.001- 5 2.77 4 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.80
22 2.80
9 0.911 0.913 0.001- 12 2.77 13 2.77 4 2.77 6 2.77 10 2.77 11 2.77 30 2.79 32 2.79
28 2.79
10 0.911 0.663 0.001- 12 2.77 9 2.77 16 2.77 11 2.77 1 2.77 5 2.77 17 2.79 28 2.79
20 2.79
11 0.661 0.913 0.001- 13 2.77 1 2.77 10 2.77 9 2.77 15 2.77 2 2.77 30 2.79 21 2.79
17 2.79
12 0.161 0.663 0.001- 10 2.77 9 2.77 16 2.77 4 2.77 14 2.77 3 2.77 28 2.79 26 2.79
27 2.80
13 0.661 0.163 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.79 30 2.79
31 2.80
14 0.411 0.413 0.001- 15 2.77 3 2.77 7 2.77 16 2.77 13 2.77 12 2.77 25 2.79 31 2.79
27 2.80
15 0.411 0.163 0.001- 14 2.77 13 2.77 11 2.77 16 2.77 2 2.77 8 2.77 21 2.79 31 2.79
22 2.80
16 0.161 0.413 0.001- 10 2.77 12 2.77 5 2.77 14 2.77 15 2.77 8 2.77 20 2.79 22 2.79
27 2.80
17 0.745 0.746 0.080- 40 2.75 38 2.76 36 2.76 28 2.77 18 2.77 20 2.77 30 2.77 19 2.77
21 2.77 10 2.79 1 2.79 11 2.79
18 0.745 0.496 0.080- 36 2.75 41 2.76 44 2.76 24 2.77 17 2.77 29 2.77 19 2.77 20 2.77
25 2.77 5 2.79 7 2.79 1 2.79
19 0.495 0.746 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 18 2.77 25 2.77 23 2.77 17 2.77
26 2.77 3 2.79 1 2.79 2 2.80
20 0.995 0.496 0.080- 36 2.75 34 2.76 28 2.77 27 2.77 22 2.77 35 2.77 24 2.77 17 2.77
18 2.77 16 2.79 10 2.79 5 2.80
21 0.495 0.996 0.080- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.79 11 2.79 2 2.79
22 0.244 0.247 0.080- 35 2.76 39 2.76 33 2.76 20 2.77 27 2.77 31 2.77 24 2.77 21 2.77
23 2.77 16 2.79 15 2.80 8 2.80
23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.76 21 2.77 24 2.77 32 2.77 19 2.77 22 2.77
26 2.77 4 2.79 8 2.79 2 2.79
24 0.995 0.247 0.080- 44 2.76 46 2.76 35 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.78
32 2.78 5 2.79 8 2.80 6 2.80
25 0.494 0.496 0.080- 41 2.76 42 2.76 43 2.76 26 2.77 31 2.77 27 2.77 19 2.77 29 2.77
18 2.77 14 2.79 3 2.79 7 2.80
26 0.245 0.746 0.080- 45 2.76 47 2.76 32 2.77 27 2.77 25 2.77 28 2.77 43 2.77 19 2.77
23 2.77 12 2.79 3 2.79 4 2.80
27 0.244 0.496 0.080- 34 2.76 43 2.76 20 2.77 28 2.77 33 2.77 22 2.77 26 2.77 31 2.77
25 2.77 12 2.80 16 2.80 14 2.80
28 0.995 0.746 0.080- 40 2.75 47 2.76 34 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77
30 2.77 12 2.79 10 2.79 9 2.79
29 0.745 0.246 0.080- 42 2.75 44 2.76 48 2.76 18 2.77 30 2.77 25 2.77 31 2.77 32 2.78
24 2.78 6 2.79 13 2.79 7 2.79
30 0.745 0.996 0.080- 37 2.76 40 2.76 48 2.76 32 2.77 17 2.77 21 2.77 29 2.77 28 2.77
31 2.78 9 2.79 11 2.79 13 2.79
31 0.494 0.246 0.080- 42 2.75 37 2.76 33 2.76 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77
30 2.78 15 2.79 14 2.79 13 2.80
32 0.995 0.996 0.080- 46 2.75 48 2.76 47 2.77 26 2.77 30 2.77 28 2.77 23 2.77 29 2.78
24 2.78 9 2.79 4 2.79 6 2.80
33 0.328 0.329 0.158- 31 2.76 22 2.76 35 2.76 27 2.77 43 2.77 34 2.77 37 2.77 42 2.77
39 2.78 49 2.80 51 2.80 50 2.80
34 0.078 0.579 0.158- 27 2.76 20 2.76 28 2.76 35 2.77 47 2.77 33 2.77 43 2.77 40 2.77
36 2.78 55 2.80 53 2.80 51 2.81
35 0.079 0.329 0.158- 22 2.76 33 2.76 34 2.77 24 2.77 20 2.77 39 2.77 36 2.77 46 2.78
44 2.78 51 2.78 58 2.80 57 2.80
36 0.828 0.579 0.157- 18 2.75 20 2.75 17 2.76 44 2.77 41 2.77 35 2.77 38 2.77 34 2.78
40 2.78 55 2.78 64 2.81 58 2.81
37 0.578 0.079 0.157- 30 2.76 31 2.76 21 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.81 52 2.82
38 0.578 0.829 0.157- 19 2.76 17 2.76 21 2.76 39 2.77 36 2.77 40 2.77 45 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 50 2.79 57 2.80 61 2.81
40 0.828 0.829 0.157- 17 2.75 28 2.75 30 2.76 37 2.77 47 2.77 38 2.77 48 2.77 34 2.77
36 2.78 55 2.79 54 2.80 56 2.81
41 0.578 0.578 0.157- 25 2.76 18 2.76 42 2.77 19 2.77 44 2.77 43 2.77 36 2.77 38 2.78
45 2.78 62 2.80 64 2.80 60 2.82
42 0.578 0.329 0.157- 29 2.75 31 2.75 25 2.76 41 2.77 48 2.77 44 2.77 37 2.77 43 2.77
33 2.77 49 2.79 60 2.82 52 2.83
43 0.328 0.579 0.158- 27 2.76 25 2.76 33 2.77 26 2.77 47 2.77 41 2.77 34 2.77 42 2.77
45 2.77 53 2.79 62 2.81 49 2.81
44 0.828 0.329 0.157- 24 2.76 29 2.76 18 2.76 48 2.77 42 2.77 46 2.77 41 2.77 36 2.77
35 2.78 58 2.79 59 2.81 60 2.82
45 0.328 0.829 0.157- 19 2.76 26 2.76 23 2.76 39 2.77 47 2.77 38 2.77 46 2.77 43 2.77
41 2.78 63 2.80 61 2.80 62 2.81
46 0.078 0.079 0.157- 32 2.75 24 2.76 23 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.78
35 2.78 57 2.80 59 2.80 63 2.81
47 0.078 0.829 0.158- 26 2.76 28 2.76 34 2.77 32 2.77 43 2.77 40 2.77 45 2.77 46 2.78
48 2.78 53 2.78 63 2.80 54 2.80
48 0.828 0.079 0.157- 30 2.76 32 2.76 29 2.76 42 2.77 37 2.77 44 2.77 46 2.77 40 2.77
47 2.78 59 2.80 54 2.80 52 2.82
49 0.415 0.410 0.237- 52 2.75 60 2.75 50 2.78 62 2.79 42 2.79 33 2.80 51 2.81 53 2.81
43 2.81
50 0.413 0.160 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.78 51 2.78 39 2.79 37 2.79
33 2.80
51 0.161 0.411 0.237- 58 2.77 57 2.77 35 2.78 50 2.78 55 2.79 33 2.80 53 2.80 49 2.81
34 2.81
52 0.662 0.162 0.237- 49 2.75 54 2.76 60 2.77 59 2.77 50 2.77 56 2.78 48 2.82 37 2.82
42 2.83
53 0.162 0.663 0.236- 68 2.64 63 2.76 54 2.77 62 2.78 47 2.78 43 2.79 34 2.80 55 2.80
51 2.80 49 2.81
54 0.911 0.912 0.237- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.78 63 2.78 47 2.80 48 2.80
40 2.80
55 0.909 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.78 40 2.79 51 2.79 34 2.80
53 2.80
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.78 38 2.80 40 2.81
37 2.81
57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.80
58 0.911 0.411 0.237- 60 2.76 59 2.77 51 2.77 64 2.77 55 2.78 57 2.78 44 2.79 35 2.80
36 2.81
59 0.912 0.161 0.237- 54 2.77 57 2.77 58 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.237- 49 2.75 58 2.76 52 2.77 59 2.77 64 2.77 62 2.77 44 2.82 42 2.82
41 2.82
61 0.412 0.911 0.237- 62 2.76 50 2.76 63 2.77 64 2.77 56 2.77 57 2.77 38 2.80 45 2.80
39 2.81
62 0.413 0.662 0.237- 66 2.21 64 2.76 61 2.76 60 2.77 63 2.78 53 2.78 49 2.79 41 2.80
43 2.81 45 2.81
63 0.162 0.912 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80
46 2.81
64 0.662 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.81
38 2.81
65 0.566 0.351 0.320- 66 2.18
66 0.445 0.574 0.307- 69 1.13 65 2.18 62 2.21
67 0.254 0.494 0.325- 70 0.99 68 1.51
68 0.118 0.630 0.323- 70 0.96 67 1.51 53 2.64
69 0.426 0.509 0.333- 66 1.13
70 0.157 0.534 0.314- 68 0.96 67 0.99
71 0.624 0.368 0.376-
72 0.298 0.515 0.390-
73 0.454 0.467 0.392-
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.661217380 0.663052320 0.001176060
0.411203920 0.913006230 0.001080490
0.411246670 0.662966360 0.001234230
0.161140690 0.913084010 0.001191810
0.911262320 0.412933620 0.001219400
0.911194780 0.162976380 0.001215330
0.661268710 0.412981660 0.001191160
0.161102500 0.163032520 0.001173870
0.911242150 0.913012030 0.001328850
0.911256430 0.663057120 0.001278060
0.661248180 0.913005980 0.001214040
0.161078210 0.663068800 0.001298530
0.661317980 0.162902340 0.001219430
0.411231840 0.412998510 0.001237910
0.411271430 0.163048180 0.001232020
0.161165590 0.413060740 0.001233680
0.744763740 0.746130950 0.079987660
0.744655150 0.496262200 0.079964100
0.494596120 0.746243390 0.080044630
0.994840910 0.496347240 0.080105880
0.494534130 0.996258920 0.079975420
0.244482910 0.246597350 0.080098760
0.244602510 0.996330230 0.079915320
0.994766030 0.246534680 0.080148660
0.494371310 0.496332620 0.080041590
0.244504740 0.746090390 0.080041850
0.244365840 0.496357120 0.080166920
0.994797630 0.745864580 0.080037730
0.744575300 0.246305820 0.079973910
0.744679720 0.996157150 0.079994360
0.494289930 0.246453240 0.080085600
0.994783030 0.995903310 0.080053110
0.328098220 0.329242160 0.157743390
0.078340840 0.578943250 0.157556980
0.078773690 0.329302160 0.157786450
0.828166800 0.578702270 0.157246920
0.578442810 0.079267120 0.157363600
0.578260620 0.828866550 0.157365560
0.328230110 0.078852390 0.157344620
0.828142750 0.829177520 0.157191990
0.578391720 0.578443140 0.157464740
0.578481070 0.328942850 0.157221200
0.328332790 0.578809740 0.157711220
0.828205620 0.328833000 0.157373960
0.328057420 0.829147540 0.157323980
0.077879980 0.079127490 0.157251700
0.078392370 0.828527050 0.157603950
0.827968570 0.079341680 0.157403170
0.414744800 0.409815590 0.236705560
0.412607150 0.160129220 0.236375780
0.161188520 0.410666650 0.236785160
0.662125280 0.161616050 0.237374350
0.161550280 0.663438970 0.236283520
0.911003260 0.912389550 0.236529250
0.909448660 0.662634890 0.235936710
0.661611300 0.911553000 0.236545130
0.162060010 0.160433550 0.236418050
0.911176690 0.411324950 0.236500940
0.912099190 0.161340860 0.236623830
0.662361390 0.411052090 0.237351830
0.412154840 0.911094060 0.236598470
0.412872320 0.661976840 0.236867220
0.162227010 0.911981240 0.236499060
0.661747160 0.661468920 0.236687430
0.565598110 0.350865560 0.319616000
0.444581880 0.573829850 0.306859770
0.253855530 0.494232200 0.324930960
0.117829930 0.629848380 0.323482660
0.426093730 0.508974920 0.332855370
0.156612110 0.534283380 0.314350920
0.623591870 0.368021240 0.376343590
0.297954200 0.514506670 0.390045460
0.453845840 0.466958840 0.392100540
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 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 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)
0.66121738 0.66305232 0.00117606
0.41120392 0.91300623 0.00108049
0.41124667 0.66296636 0.00123423
0.16114069 0.91308401 0.00119181
0.91126232 0.41293362 0.00121940
0.91119478 0.16297638 0.00121533
0.66126871 0.41298166 0.00119116
0.16110250 0.16303252 0.00117387
0.91124215 0.91301203 0.00132885
0.91125643 0.66305712 0.00127806
0.66124818 0.91300598 0.00121404
0.16107821 0.66306880 0.00129853
0.66131798 0.16290234 0.00121943
0.41123184 0.41299851 0.00123791
0.41127143 0.16304818 0.00123202
0.16116559 0.41306074 0.00123368
0.74476374 0.74613095 0.07998766
0.74465515 0.49626220 0.07996410
0.49459612 0.74624339 0.08004463
0.99484091 0.49634724 0.08010588
0.49453413 0.99625892 0.07997542
0.24448291 0.24659735 0.08009876
0.24460251 0.99633023 0.07991532
0.99476603 0.24653468 0.08014866
0.49437131 0.49633262 0.08004159
0.24450474 0.74609039 0.08004185
0.24436584 0.49635712 0.08016692
0.99479763 0.74586458 0.08003773
0.74457530 0.24630582 0.07997391
0.74467972 0.99615715 0.07999436
0.49428993 0.24645324 0.08008560
0.99478303 0.99590331 0.08005311
0.32809822 0.32924216 0.15774339
0.07834084 0.57894325 0.15755698
0.07877369 0.32930216 0.15778645
0.82816680 0.57870227 0.15724692
0.57844281 0.07926712 0.15736360
0.57826062 0.82886655 0.15736556
0.32823011 0.07885239 0.15734462
0.82814275 0.82917752 0.15719199
0.57839172 0.57844314 0.15746474
0.57848107 0.32894285 0.15722120
0.32833279 0.57880974 0.15771122
0.82820562 0.32883300 0.15737396
0.32805742 0.82914754 0.15732398
0.07787998 0.07912749 0.15725170
0.07839237 0.82852705 0.15760395
0.82796857 0.07934168 0.15740317
0.41474480 0.40981559 0.23670556
0.41260715 0.16012922 0.23637578
0.16118852 0.41066665 0.23678516
0.66212528 0.16161605 0.23737435
0.16155028 0.66343897 0.23628352
0.91100326 0.91238955 0.23652925
0.90944866 0.66263489 0.23593671
0.66161130 0.91155300 0.23654513
0.16206001 0.16043355 0.23641805
0.91117669 0.41132495 0.23650094
0.91209919 0.16134086 0.23662383
0.66236139 0.41105209 0.23735183
0.41215484 0.91109406 0.23659847
0.41287232 0.66197684 0.23686722
0.16222701 0.91198124 0.23649906
0.66174716 0.66146892 0.23668743
0.56559811 0.35086556 0.31961600
0.44458188 0.57382985 0.30685977
0.25385553 0.49423220 0.32493096
0.11782993 0.62984838 0.32348266
0.42609373 0.50897492 0.33285537
0.15661211 0.53428338 0.31435092
0.62359187 0.36802124 0.37634359
0.29795420 0.51450667 0.39004546
0.45384584 0.46695884 0.39210054
position of ions in cartesian coordinates (Angst):
11.00644725 6.36632101 0.03416738
9.62018006 8.76626259 0.03139084
8.23457070 6.36549566 0.03585736
6.84818543 8.76700939 0.03462495
12.39214995 3.96479720 0.03542651
11.00577587 1.56482365 0.03530827
9.62076233 3.96525846 0.03460607
2.68988966 1.56536268 0.03410375
15.16408561 8.76631828 0.03860630
13.77863157 6.36636710 0.03713073
12.39239415 8.76626019 0.03527079
5.46154610 6.36647925 0.03772543
8.23500656 1.56411275 0.03542738
6.84872219 3.96542024 0.03596427
5.46357415 1.56551304 0.03579315
4.07660788 3.96601775 0.03584138
12.39325948 7.16400351 2.32383444
11.00692082 4.76487960 2.32314996
9.62029963 7.16508310 2.32548955
13.78117651 4.76569611 2.32726901
11.00556075 9.56561632 2.32347884
4.07755724 2.36771344 2.32706216
8.23498940 9.56630101 2.32173279
12.39552308 2.36711171 2.32851188
8.23243951 4.76555574 2.32540124
6.84671358 7.16361407 2.32540879
5.46078991 4.76579097 2.32904237
15.16388338 7.16144594 2.32528909
9.62041503 2.36491431 2.32343497
13.77833551 9.56463918 2.32402909
6.84634360 2.36632976 2.32667983
16.54979852 9.56220192 2.32573592
5.46272906 3.16123060 4.58282593
4.07789951 5.55874471 4.57741027
2.69882576 3.16180669 4.58407693
12.38980840 5.55643093 4.56840228
6.85255032 0.76108614 4.57179211
11.00589679 7.95839238 4.57184906
4.07616833 0.75710410 4.57124070
13.77803859 7.96137817 4.56680643
9.61914082 5.55394289 4.57473047
8.23703924 3.15835676 4.56765505
6.84879492 5.55746281 4.58189131
11.00510118 3.15730203 4.57209310
8.23347681 7.96109032 4.57064106
1.30208670 0.75974548 4.56854115
5.46202594 7.95513266 4.57877486
9.61943056 0.76180203 4.57294172
6.87002567 3.93485932 6.87686741
5.46220204 1.53748654 6.86728650
4.06359058 3.94303080 6.87917998
8.23682653 1.55176239 6.89629737
5.46883191 6.37003345 6.86460613
15.15798637 8.76034151 6.87174518
13.75624840 6.36231304 6.85453046
12.38836550 8.75230935 6.87220653
2.68609822 1.54040858 6.86851455
12.38228300 3.94935150 6.87092270
11.00673655 1.54912015 6.87449296
9.62218029 3.94673162 6.89564311
9.62012280 8.74790282 6.87375619
8.24710876 6.35599475 6.88156402
6.85411620 8.75642111 6.87086809
11.00354337 6.35111794 6.87634069
8.21573459 3.36884846 9.28561566
8.11003109 5.50964822 8.91501641
5.55422176 4.74538848 9.44002806
4.79790107 6.04751217 9.39795145
7.54553482 4.88694124 9.67025129
4.69811546 5.12994134 9.13265238
8.95380720 3.53356935 10.93368896
6.15552976 4.94005454 11.33176133
7.62030566 4.48352232 11.39146636
--------------------------------------------------------------------------------------------------------
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 4628 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8984
total energy-change (2. order) : 0.4220968E+04 (-0.2537299E+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 234,
dipolmoment 0.000000 0.000000 -0.000352 electrons x Angstroem
Tr[quadrupol] -14392.451242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009684 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66197625
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404663.58302008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.99620739
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00086799
eigenvalues EBANDS = 2489.42107159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.96816849 eV
energy without entropy = 4220.96903648 energy(sigma->0) = 4220.96845782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4319862E+04 (-0.3913817E+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 234,
dipolmoment 0.000000 0.000000 -0.000352 electrons x Angstroem
Tr[quadrupol] -14392.451242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009684 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66197625
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404663.58302008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.99620739
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00003167
eigenvalues EBANDS = -1830.44147556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.89347900 eV
energy without entropy = -98.89351067 energy(sigma->0) = -98.89348956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3250490E+03 (-0.3026765E+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 234,
dipolmoment 0.000000 0.000000 -0.000352 electrons x Angstroem
Tr[quadrupol] -14392.451242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009684 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66197625
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404663.58302008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.99620739
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01972923
eigenvalues EBANDS = -2155.51018025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.94248613 eV
energy without entropy = -423.96221536 energy(sigma->0) = -423.94906254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10600
total energy-change (2. order) :-0.8776188E+01 (-0.8662823E+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 234,
dipolmoment 0.000000 0.000000 -0.000352 electrons x Angstroem
Tr[quadrupol] -14392.451242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009684 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66197625
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404663.58302008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.99620739
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02056261
eigenvalues EBANDS = -2164.28720138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.71867388 eV
energy without entropy = -432.73923649 energy(sigma->0) = -432.72552809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.3126762E+00 (-0.3119365E+00)
number of electron 674.0000008 magnetization 69.9134371
augmentation part 187.8688787 magnetization 53.0369862
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000352 electrons x Angstroem
Tr[quadrupol] -14392.451242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97423E+01 rms(broyden)= 0.97419E+01
rms(prec ) = 0.98348E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66197625
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404663.58302008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.99620739
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02042269
eigenvalues EBANDS = -2164.59973771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.03135013 eV
energy without entropy = -433.05177282 energy(sigma->0) = -433.03815769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9643
total energy-change (2. order) : 0.1827331E+02 (-0.1038182E+02)
number of electron 674.0000008 magnetization 68.3506434
augmentation part 201.1335824 magnetization 53.0474806
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 1.670626 electrons x Angstroem
Tr[quadrupol] -14375.229223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.081652 eV
added-field ion interaction 8.831411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88196E+01 rms(broyden)= 0.88182E+01
rms(prec ) = 0.10226E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6387
0.6387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.40205099
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403704.30249548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.05430240
PAW double counting = 51792.32200868 -50084.91012999
entropy T*S EENTRO = -0.01259931
eigenvalues EBANDS = -3026.93205756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75804265 eV
energy without entropy = -414.74544333 energy(sigma->0) = -414.75384288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11420
total energy-change (2. order) :-0.4400449E+03 (-0.4049855E+02)
number of electron 674.0000008 magnetization 67.1675142
augmentation part 182.1578869 magnetization 50.5311948
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -7.282446 electrons x Angstroem
Tr[quadrupol] -14391.064830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.551540 eV
added-field ion interaction -212.322442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15787E+02 rms(broyden)= 0.15786E+02
rms(prec ) = 0.21722E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4153
0.7449 0.0857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1139.77831023
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404507.27011004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.61442929
PAW double counting = 53885.21269196 -52193.37573052
entropy T*S EENTRO = -0.00416584
eigenvalues EBANDS = -2418.37926827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -854.80296558 eV
energy without entropy = -854.79879974 energy(sigma->0) = -854.80157697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10011
total energy-change (2. order) : 0.3778545E+03 (-0.8308457E+01)
number of electron 674.0000008 magnetization 63.4301745
augmentation part 193.5966784 magnetization 51.5351652
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.974185 electrons x Angstroem
Tr[quadrupol] -14399.116486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027765 eV
added-field ion interaction -25.496124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88357E+01 rms(broyden)= 0.88354E+01
rms(prec ) = 0.10018E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5225
1.1599 0.2698 0.1379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.12840352
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404555.43496149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.35725796
PAW double counting = 55319.44608437 -53646.26230235
entropy T*S EENTRO = 0.00962461
eigenvalues EBANDS = -2160.81342092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.94843668 eV
energy without entropy = -476.95806129 energy(sigma->0) = -476.95164488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10359
total energy-change (2. order) :-0.3827766E+02 (-0.7838427E+01)
number of electron 674.0000009 magnetization 59.6434026
augmentation part 197.3831061 magnetization 45.8655349
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -3.128385 electrons x Angstroem
Tr[quadrupol] -14379.552377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.286318 eV
added-field ion interaction -109.877173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96585E+01 rms(broyden)= 0.96583E+01
rms(prec ) = 0.13484E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7210
1.9563 0.5567 0.2666 0.1044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1243.48880176
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403924.02457363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.84906935
PAW double counting = 59030.27746791 -57395.87586526
entropy T*S EENTRO = 0.00429763
eigenvalues EBANDS = -2715.56617338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -515.22609800 eV
energy without entropy = -515.23039563 energy(sigma->0) = -515.22753055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10361
total energy-change (2. order) : 0.1372023E+03 (-0.4386981E+01)
number of electron 674.0000009 magnetization 58.2716404
augmentation part 199.1209894 magnetization 42.5641961
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -3.224743 electrons x Angstroem
Tr[quadrupol] -14418.735471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.304228 eV
added-field ion interaction -122.882960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40587E+01 rms(broyden)= 0.40583E+01
rms(prec ) = 0.52602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6684
1.8811 0.5511 0.5511 0.2527 0.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1230.46510476
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404794.86899201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.23601798
PAW double counting = 61931.64446293 -60311.65633909
entropy T*S EENTRO = 0.00789740
eigenvalues EBANDS = -1687.47277897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.02374938 eV
energy without entropy = -378.03164678 energy(sigma->0) = -378.02638185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) : 0.8169542E+01 (-0.1913679E+01)
number of electron 674.0000009 magnetization 57.1461533
augmentation part 199.6075271 magnetization 40.0455486
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.632150 electrons x Angstroem
Tr[quadrupol] -14417.343331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.202689 eV
added-field ion interaction -116.008221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28903E+01 rms(broyden)= 0.28900E+01
rms(prec ) = 0.31739E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6532
1.8579 0.6868 0.6868 0.1056 0.2403 0.3417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1237.44138224
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404736.24527768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.45156601
PAW double counting = 61730.23630784 -60108.00044484
entropy T*S EENTRO = 0.00583362
eigenvalues EBANDS = -1744.36445227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.85420747 eV
energy without entropy = -369.86004109 energy(sigma->0) = -369.85615201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10287
total energy-change (2. order) : 0.5668823E+01 (-0.8514307E+00)
number of electron 674.0000009 magnetization 55.8380120
augmentation part 201.2120123 magnetization 39.9674316
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.991061 electrons x Angstroem
Tr[quadrupol] -14409.811785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028735 eV
added-field ion interaction -34.808689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18909E+01 rms(broyden)= 0.18901E+01
rms(prec ) = 0.21326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6380
2.0150 0.6485 0.6485 0.1056 0.4512 0.2610 0.3365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.81486853
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404479.03998169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93950017
PAW double counting = 61590.13112187 -59970.17099399
entropy T*S EENTRO = -0.02087284
eigenvalues EBANDS = -2072.45990425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.18538459 eV
energy without entropy = -364.16451174 energy(sigma->0) = -364.17842697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10340
total energy-change (2. order) :-0.1771785E+01 (-0.3469337E+00)
number of electron 674.0000009 magnetization 54.9358997
augmentation part 201.0479095 magnetization 38.6683913
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.581735 electrons x Angstroem
Tr[quadrupol] -14405.741610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009901 eV
added-field ion interaction -18.696383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13631E+01 rms(broyden)= 0.13630E+01
rms(prec ) = 0.14266E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6293
1.9846 0.6925 0.6925 0.4936 0.4936 0.1056 0.2524 0.3195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.94600945
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404413.47114302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.70603058
PAW double counting = 61749.41446897 -60131.44927228
entropy T*S EENTRO = -0.00803959
eigenvalues EBANDS = -2150.71610105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.95716933 eV
energy without entropy = -365.94912974 energy(sigma->0) = -365.95448946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.2587974E+01 (-0.1431153E+00)
number of electron 674.0000009 magnetization 53.1189689
augmentation part 200.8510244 magnetization 36.8295359
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.390759 electrons x Angstroem
Tr[quadrupol] -14403.682506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004467 eV
added-field ion interaction -12.558607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12940E+01 rms(broyden)= 0.12940E+01
rms(prec ) = 0.14152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6551
1.9234 0.8581 0.8581 0.6198 0.6198 0.1056 0.3615 0.2603 0.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.08921893
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404379.06159949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.96883257
PAW double counting = 61561.96277268 -59942.16948558
entropy T*S EENTRO = -0.00552356
eigenvalues EBANDS = -2193.95023654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.54514338 eV
energy without entropy = -368.53961982 energy(sigma->0) = -368.54330220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10619
total energy-change (2. order) :-0.5457931E+01 (-0.1710469E+00)
number of electron 674.0000009 magnetization 49.3296430
augmentation part 200.6870548 magnetization 33.4657447
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.055435 electrons x Angstroem
Tr[quadrupol] -14399.254448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction 3.435597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13216E+01 rms(broyden)= 0.13215E+01
rms(prec ) = 0.15271E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6923
1.7218 1.3773 0.7497 0.7497 0.7125 0.7125 0.1056 0.3102 0.2575 0.2258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.08779953
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404289.70717839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.25377143
PAW double counting = 61321.81053476 -59700.42680661
entropy T*S EENTRO = 0.00212679
eigenvalues EBANDS = -2302.64419993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.00307481 eV
energy without entropy = -374.00520160 energy(sigma->0) = -374.00378374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11504
total energy-change (2. order) :-0.8132744E+01 (-0.3003745E+00)
number of electron 674.0000009 magnetization 47.5943749
augmentation part 200.5968547 magnetization 32.4752128
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.853955 electrons x Angstroem
Tr[quadrupol] -14391.797809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021334 eV
added-field ion interaction 65.663618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10032E+01 rms(broyden)= 0.10028E+01
rms(prec ) = 0.11170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6964
1.7390 1.7390 0.7960 0.7960 0.7027 0.7027 0.1056 0.3041 0.3041 0.2508
0.2199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.29457662
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404110.24356299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.14056286
PAW double counting = 61190.86572035 -59570.01837433
entropy T*S EENTRO = 0.00055084
eigenvalues EBANDS = -2545.79617019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.13581921 eV
energy without entropy = -382.13637005 energy(sigma->0) = -382.13600283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) :-0.1478159E+01 (-0.7415666E-01)
number of electron 674.0000009 magnetization 46.3942976
augmentation part 200.5588605 magnetization 31.6583333
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.981415 electrons x Angstroem
Tr[quadrupol] -14389.896496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028178 eV
added-field ion interaction 81.320885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80982E+00 rms(broyden)= 0.80976E+00
rms(prec ) = 0.86126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6813
1.7727 1.7727 0.8471 0.8471 0.7174 0.7174 0.1056 0.3242 0.3242 0.2660
0.2660 0.2153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1434.94499919
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404064.23285986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10711901
PAW double counting = 61156.54655652 -59535.98305017
entropy T*S EENTRO = -0.00491217
eigenvalues EBANDS = -2607.61270805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61397793 eV
energy without entropy = -383.60906575 energy(sigma->0) = -383.61234053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) :-0.1988839E+01 (-0.4039699E-01)
number of electron 674.0000009 magnetization 44.1216982
augmentation part 200.4335582 magnetization 29.8786639
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.952444 electrons x Angstroem
Tr[quadrupol] -14389.019500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026539 eV
added-field ion interaction 76.078567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68698E+00 rms(broyden)= 0.68685E+00
rms(prec ) = 0.70964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6988
1.9172 1.9172 0.8053 0.8053 0.8043 0.8043 0.4433 0.4433 0.1056 0.3098
0.2522 0.2642 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.70431989
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404056.48177247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.37864483
PAW double counting = 61104.87090508 -59483.98527399
entropy T*S EENTRO = -0.01099155
eigenvalues EBANDS = -2610.69952646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60281706 eV
energy without entropy = -385.59182550 energy(sigma->0) = -385.59915321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11407
total energy-change (2. order) :-0.3706854E+01 (-0.7855078E-01)
number of electron 674.0000009 magnetization 42.9795111
augmentation part 200.3832086 magnetization 29.7033905
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.006766 electrons x Angstroem
Tr[quadrupol] -14386.858241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029653 eV
added-field ion interaction 74.409974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76036E+00 rms(broyden)= 0.76033E+00
rms(prec ) = 0.83791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
1.9663 1.9663 0.9152 0.9152 0.7839 0.7839 0.5754 0.5754 0.1056 0.3157
0.3157 0.2583 0.2583 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.03261366
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404026.94121713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.80286803
PAW double counting = 61034.09755154 -59412.73390099
entropy T*S EENTRO = -0.01061064
eigenvalues EBANDS = -2640.17785295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.30967086 eV
energy without entropy = -389.29906022 energy(sigma->0) = -389.30613398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10707
total energy-change (2. order) :-0.8525411E+00 (-0.2477643E-01)
number of electron 674.0000009 magnetization 40.8016002
augmentation part 200.3216733 magnetization 27.9035647
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.957791 electrons x Angstroem
Tr[quadrupol] -14386.890401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026838 eV
added-field ion interaction 67.932552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71002E+00 rms(broyden)= 0.71001E+00
rms(prec ) = 0.79054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7485
2.1437 2.1437 1.1631 1.1631 0.7608 0.7608 0.6585 0.6585 0.1056 0.3359
0.3359 0.2815 0.2605 0.2439 0.2118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.55800621
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404037.66022906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.42984397
PAW double counting = 60982.23737882 -59360.11037199
entropy T*S EENTRO = -0.01339051
eigenvalues EBANDS = -2624.22432704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.16221199 eV
energy without entropy = -390.14882148 energy(sigma->0) = -390.15774848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11870
total energy-change (2. order) :-0.2661336E+01 (-0.6377405E-01)
number of electron 674.0000009 magnetization 36.0925644
augmentation part 200.2077051 magnetization 23.9942194
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.847090 electrons x Angstroem
Tr[quadrupol] -14387.651723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020993 eV
added-field ion interaction 57.553526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60832E+00 rms(broyden)= 0.60830E+00
rms(prec ) = 0.66303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8044
2.5282 2.5282 1.3220 1.3220 0.7074 0.7074 0.7252 0.7252 0.5752 0.1056
0.3617 0.3238 0.2568 0.2646 0.2135 0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.18482590
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404067.02716903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.56488896
PAW double counting = 60897.56534638 -59274.12368316
entropy T*S EENTRO = -0.02015622
eigenvalues EBANDS = -2586.58847841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.82354797 eV
energy without entropy = -392.80339175 energy(sigma->0) = -392.81682923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13142
total energy-change (2. order) :-0.5153313E+01 (-0.1742663E+00)
number of electron 674.0000009 magnetization 33.4522749
augmentation part 200.0910254 magnetization 22.8921176
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.764188 electrons x Angstroem
Tr[quadrupol] -14388.971897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017085 eV
added-field ion interaction 47.360820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53944E+00 rms(broyden)= 0.53940E+00
rms(prec ) = 0.55326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8260
3.2246 2.2561 1.4076 1.4076 0.7980 0.7980 0.6884 0.6884 0.6270 0.1056
0.4359 0.3361 0.3361 0.2592 0.2592 0.2129 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.99602822
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404105.95145547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.80007892
PAW double counting = 60814.94362344 -59190.33762573
entropy T*S EENTRO = -0.01371510
eigenvalues EBANDS = -2540.03467279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.97686089 eV
energy without entropy = -397.96314579 energy(sigma->0) = -397.97228919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11873
total energy-change (2. order) :-0.2147518E+01 (-0.5206170E-01)
number of electron 674.0000009 magnetization 31.1886809
augmentation part 200.0259870 magnetization 21.3565553
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.797413 electrons x Angstroem
Tr[quadrupol] -14388.401771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018603 eV
added-field ion interaction 32.765634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55264E+00 rms(broyden)= 0.55262E+00
rms(prec ) = 0.57914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8638
4.1524 2.0296 1.4555 1.4555 0.9534 0.9534 0.6925 0.6925 0.5772 0.5772
0.1056 0.3446 0.3446 0.2865 0.2584 0.2584 0.2126 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.39932373
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404107.10554353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.19744014
PAW double counting = 60819.77110635 -59195.48717988
entropy T*S EENTRO = -0.01595127
eigenvalues EBANDS = -2524.50445179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.12437863 eV
energy without entropy = -400.10842736 energy(sigma->0) = -400.11906154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11698
total energy-change (2. order) :-0.1737545E+01 (-0.4112901E-01)
number of electron 674.0000009 magnetization 28.3630946
augmentation part 199.9781053 magnetization 19.3846579
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.734840 electrons x Angstroem
Tr[quadrupol] -14388.590481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015798 eV
added-field ion interaction 23.617036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55414E+00 rms(broyden)= 0.55411E+00
rms(prec ) = 0.58053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8821
4.7957 1.9549 1.5075 1.5075 1.0565 1.0565 0.6999 0.6999 0.5786 0.5786
0.1056 0.3959 0.3636 0.3174 0.2596 0.2596 0.2136 0.2082 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.25353066
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404112.59888737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.80990046
PAW double counting = 60829.87313221 -59205.97963151
entropy T*S EENTRO = -0.02175283
eigenvalues EBANDS = -2509.81909281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.86192358 eV
energy without entropy = -401.84017075 energy(sigma->0) = -401.85467264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12027
total energy-change (2. order) :-0.2351139E+01 (-0.4928762E-01)
number of electron 674.0000009 magnetization 25.4914259
augmentation part 199.9137631 magnetization 17.7539962
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.614087 electrons x Angstroem
Tr[quadrupol] -14389.666261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011032 eV
added-field ion interaction 19.736165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52028E+00 rms(broyden)= 0.52026E+00
rms(prec ) = 0.53985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8780
5.1204 1.9247 1.5746 1.5746 1.0954 1.0954 0.7034 0.7034 0.5570 0.5570
0.4940 0.1056 0.3579 0.3076 0.2747 0.2551 0.2633 0.2128 0.2020 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.37742556
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404125.01466056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.76875987
PAW double counting = 60837.65877819 -59214.13947546
entropy T*S EENTRO = -0.03129132
eigenvalues EBANDS = -2493.45347682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.21306294 eV
energy without entropy = -404.18177162 energy(sigma->0) = -404.20263250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11802
total energy-change (2. order) :-0.1880947E+01 (-0.3693562E-01)
number of electron 674.0000009 magnetization 23.3803044
augmentation part 199.8861860 magnetization 17.0818454
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.506128 electrons x Angstroem
Tr[quadrupol] -14390.675741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007494 eV
added-field ion interaction 16.266457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52203E+00 rms(broyden)= 0.52202E+00
rms(prec ) = 0.53745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8395
5.0912 1.9241 1.5635 1.5635 1.0966 1.0966 0.7038 0.7038 0.5649 0.5649
0.4983 0.1056 0.3566 0.3090 0.2860 0.2589 0.2589 0.2128 0.2012 0.1826
0.0869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.91125534
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404133.43399000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09450264
PAW double counting = 60839.33631780 -59216.19410298
entropy T*S EENTRO = -0.03619833
eigenvalues EBANDS = -2481.39267177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.09400968 eV
energy without entropy = -406.05781135 energy(sigma->0) = -406.08194357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11173
total energy-change (2. order) :-0.8934113E+00 (-0.1584528E-01)
number of electron 674.0000009 magnetization 23.8990073
augmentation part 199.8575174 magnetization 18.7308567
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.417272 electrons x Angstroem
Tr[quadrupol] -14390.931267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005094 eV
added-field ion interaction 5.940785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54548E+00 rms(broyden)= 0.54548E+00
rms(prec ) = 0.55850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8545
4.9834 1.9028 1.5482 1.5482 1.1240 1.1240 0.8887 0.7103 0.7103 0.6121
0.6121 0.5482 0.1056 0.3477 0.3302 0.3302 0.2670 0.2567 0.2567 0.2125
0.1991 0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.58798411
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404139.42694457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.34249384
PAW double counting = 60825.36773269 -59202.27034336
entropy T*S EENTRO = -0.03001706
eigenvalues EBANDS = -2465.17920422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.98742095 eV
energy without entropy = -406.95740389 energy(sigma->0) = -406.97741526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10214
total energy-change (2. order) : 0.4990732E+00 (-0.1249318E-02)
number of electron 674.0000009 magnetization 26.1982185
augmentation part 199.8682567 magnetization 20.7399564
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.430538 electrons x Angstroem
Tr[quadrupol] -14390.660513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005423 eV
added-field ion interaction 4.845081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53908E+00 rms(broyden)= 0.53908E+00
rms(prec ) = 0.55280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8871
5.0592 1.7663 1.9024 1.5702 1.5702 1.1587 1.1587 0.7177 0.7177 0.6585
0.6585 0.5645 0.1056 0.4074 0.3598 0.3598 0.3112 0.2594 0.2594 0.2451
0.2125 0.1994 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.49195088
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404137.05177681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80611509
PAW double counting = 60833.97946735 -59210.97133311
entropy T*S EENTRO = -0.03255351
eigenvalues EBANDS = -2466.33109524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.48834772 eV
energy without entropy = -406.45579421 energy(sigma->0) = -406.47749655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12522
total energy-change (2. order) : 0.6989415E+00 (-0.1086096E-01)
number of electron 674.0000009 magnetization 28.5474194
augmentation part 199.9210793 magnetization 21.6272492
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.469883 electrons x Angstroem
Tr[quadrupol] -14390.264926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006459 eV
added-field ion interaction 9.493745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56167E+00 rms(broyden)= 0.56166E+00
rms(prec ) = 0.58776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9524
5.4760 2.9952 1.9281 1.6258 1.6258 1.2054 1.2054 0.7321 0.7321 0.7367
0.7367 0.5732 0.5732 0.1056 0.3562 0.3562 0.3241 0.2634 0.2634 0.2578
0.2126 0.2008 0.1921 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.13957860
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404127.76648819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.44170612
PAW double counting = 60872.02794459 -59249.45777808
entropy T*S EENTRO = -0.03391348
eigenvalues EBANDS = -2479.76133342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.78940624 eV
energy without entropy = -405.75549276 energy(sigma->0) = -405.77810175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13682
total energy-change (2. order) : 0.2024091E-01 (-0.1586763E-01)
number of electron 674.0000009 magnetization 32.2555126
augmentation part 199.9576957 magnetization 23.6492955
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.443217 electrons x Angstroem
Tr[quadrupol] -14390.292489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005747 eV
added-field ion interaction 11.599759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50071E+00 rms(broyden)= 0.50070E+00
rms(prec ) = 0.51741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0426
5.9536 4.9916 1.9615 1.6834 1.6834 1.2441 1.2441 0.8190 0.8190 0.7224
0.7224 0.5893 0.5893 0.4155 0.1056 0.3493 0.3312 0.3055 0.2590 0.2590
0.2487 0.2124 0.1991 0.1809 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.24630496
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404127.91523400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62814277
PAW double counting = 60899.46064919 -59277.10645969
entropy T*S EENTRO = -0.01796017
eigenvalues EBANDS = -2481.68548601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.76916533 eV
energy without entropy = -405.75120516 energy(sigma->0) = -405.76317861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13888
total energy-change (2. order) : 0.2309270E+00 (-0.1934052E-01)
number of electron 674.0000009 magnetization 29.8561533
augmentation part 199.9349037 magnetization 19.9563595
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.403601 electrons x Angstroem
Tr[quadrupol] -14390.485353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004766 eV
added-field ion interaction 11.767143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59632E+00 rms(broyden)= 0.59631E+00
rms(prec ) = 0.60590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9944
6.2816 4.2499 1.9724 1.7013 1.7013 1.2330 1.2330 0.8139 0.8139 0.7241
0.7241 0.5965 0.5965 0.4155 0.1056 0.1657 0.3476 0.3361 0.3062 0.2591
0.2591 0.2502 0.2125 0.1992 0.1812 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.41467023
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404139.71793808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.37727805
PAW double counting = 60930.44354808 -59307.91226185
entropy T*S EENTRO = -0.00435705
eigenvalues EBANDS = -2470.76005531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.53823832 eV
energy without entropy = -405.53388127 energy(sigma->0) = -405.53678597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10833
total energy-change (2. order) :-0.9884032E+00 (-0.3872407E-02)
number of electron 674.0000009 magnetization 21.6523630
augmentation part 199.9388056 magnetization 12.3492588
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.358224 electrons x Angstroem
Tr[quadrupol] -14390.480483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003754 eV
added-field ion interaction 5.100110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52922E+00 rms(broyden)= 0.52922E+00
rms(prec ) = 0.54039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0313
8.7447 1.6756 1.6756 1.9872 1.8085 1.8085 1.2052 1.2052 0.8256 0.8256
0.7174 0.7174 0.5721 0.5721 0.5108 0.1056 0.3574 0.3574 0.3317 0.3035
0.2595 0.2595 0.2514 0.2125 0.1993 0.1814 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.74864850
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404139.28514940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24172980
PAW double counting = 60912.86831469 -59290.39310013
entropy T*S EENTRO = -0.00773936
eigenvalues EBANDS = -2464.32022329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.52664157 eV
energy without entropy = -406.51890221 energy(sigma->0) = -406.52406178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15020
total energy-change (2. order) :-0.1339833E+01 (-0.5974183E-01)
number of electron 674.0000009 magnetization 18.0320553
augmentation part 199.9187279 magnetization 12.1932002
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.197778 electrons x Angstroem
Tr[quadrupol] -14392.550150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001144 eV
added-field ion interaction 2.225708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54808E+00 rms(broyden)= 0.54806E+00
rms(prec ) = 0.56028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1070
10.7290 1.9791 1.9791 1.9998 1.8719 1.8719 1.1984 1.1984 0.8618 0.8618
0.7088 0.7088 0.5955 0.5955 0.5500 0.1056 0.3763 0.3763 0.3317 0.3113
0.2621 0.2621 0.2552 0.2389 0.2124 0.1993 0.1813 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.87685614
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404154.63607435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78526822
PAW double counting = 60862.22001876 -59239.76100393
entropy T*S EENTRO = -0.03372914
eigenvalues EBANDS = -2445.93868750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.86647417 eV
energy without entropy = -407.83274504 energy(sigma->0) = -407.85523113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13161
total energy-change (2. order) :-0.7364446E+00 (-0.1224678E-01)
number of electron 674.0000009 magnetization 12.4523256
augmentation part 199.8797748 magnetization 8.4175628
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.112607 electrons x Angstroem
Tr[quadrupol] -14393.744899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction 1.267232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59988E+00 rms(broyden)= 0.59987E+00
rms(prec ) = 0.61210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
12.8152 2.1086 2.1086 2.0149 1.9245 1.9245 1.1886 1.1886 0.8900 0.8900
0.7066 0.7066 0.6197 0.6197 0.5360 0.1056 0.4201 0.3685 0.3354 0.3354
0.2908 0.2595 0.2595 0.2488 0.2125 0.1993 0.1812 0.1763 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.91915320
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404167.43145899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07916604
PAW double counting = 60843.09014253 -59220.49334452
entropy T*S EENTRO = -0.02443574
eigenvalues EBANDS = -2432.36301890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.60291876 eV
energy without entropy = -408.57848302 energy(sigma->0) = -408.59477352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13311
total energy-change (2. order) :-0.9147726E+00 (-0.1645406E-01)
number of electron 674.0000009 magnetization 7.4022897
augmentation part 199.8346609 magnetization 5.4131950
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.008073 electrons x Angstroem
Tr[quadrupol] -14395.361554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.090856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51589E+00 rms(broyden)= 0.51588E+00
rms(prec ) = 0.52562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1840
14.1759 2.1370 2.1370 2.0117 1.9438 1.9438 1.1807 1.1807 0.8919 0.8919
0.7026 0.7026 0.6295 0.6295 0.5321 0.4220 0.1056 0.3636 0.3354 0.3354
0.2770 0.2770 0.2533 0.2606 0.2606 0.2125 0.1993 0.1816 0.1732 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74314617
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404182.21219307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17557207
PAW double counting = 60812.66543677 -59189.86017277
entropy T*S EENTRO = 0.00898263
eigenvalues EBANDS = -2416.65934077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.51769135 eV
energy without entropy = -409.52667398 energy(sigma->0) = -409.52068556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12263
total energy-change (2. order) :-0.5190424E+00 (-0.1051374E-01)
number of electron 674.0000009 magnetization 7.2923323
augmentation part 199.8553389 magnetization 6.0618685
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.032889 electrons x Angstroem
Tr[quadrupol] -14396.705554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -1.645773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29504E+00 rms(broyden)= 0.29503E+00
rms(prec ) = 0.30473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1470
14.1818 2.1357 2.1357 2.0133 1.9439 1.9439 1.1805 1.1805 0.8922 0.8922
0.7027 0.7027 0.6298 0.6298 0.5307 0.4237 0.1056 0.0183 0.3631 0.3367
0.3367 0.2823 0.2823 0.2600 0.2600 0.2530 0.2125 0.1993 0.1815 0.1729
0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.00648835
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404188.02902905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62163128
PAW double counting = 60788.48666647 -59165.72249994
entropy T*S EENTRO = 0.01596304
eigenvalues EBANDS = -2409.03683148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.03673371 eV
energy without entropy = -410.05269674 energy(sigma->0) = -410.04205472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10344
total energy-change (2. order) :-0.2458407E-01 (-0.4641075E-03)
number of electron 674.0000009 magnetization 7.8636276
augmentation part 199.8611279 magnetization 6.6570177
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.005126 electrons x Angstroem
Tr[quadrupol] -14396.669451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.363569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28525E+00 rms(broyden)= 0.28525E+00
rms(prec ) = 0.29781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
14.2074 2.2706 2.2706 2.0059 2.0059 1.8712 1.1806 1.1806 0.8924 0.8924
0.7066 0.7066 0.6446 0.6446 0.6316 0.6316 0.5274 0.4511 0.1056 0.3733
0.3481 0.3449 0.3033 0.2787 0.2591 0.2591 0.2509 0.2125 0.1993 0.1813
0.1731 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01586112
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404186.50798234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58532539
PAW double counting = 60791.99656544 -59169.29984270
entropy T*S EENTRO = 0.01537214
eigenvalues EBANDS = -2412.48749444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.06131778 eV
energy without entropy = -410.07668992 energy(sigma->0) = -410.06644183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10658
total energy-change (2. order) :-0.5209418E-01 (-0.7355555E-03)
number of electron 674.0000009 magnetization 5.7189082
augmentation part 199.8905606 magnetization 4.4746134
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.020968 electrons x Angstroem
Tr[quadrupol] -14396.129567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 1.674897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31053E+00 rms(broyden)= 0.31053E+00
rms(prec ) = 0.32677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
16.8607 2.4027 2.4027 1.9284 1.9284 1.5402 1.4358 1.4358 1.0707 1.0707
0.8838 0.8838 0.7051 0.7051 0.5868 0.5868 0.5126 0.5126 0.1056 0.3893
0.3893 0.3250 0.3250 0.2964 0.2607 0.2607 0.2500 0.2500 0.2125 0.1993
0.1813 0.1733 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.32717688
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404173.62343871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44544125
PAW double counting = 60814.02729560 -59191.68870460
entropy T*S EENTRO = 0.01752676
eigenvalues EBANDS = -2426.23958675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.11341196 eV
energy without entropy = -410.13093872 energy(sigma->0) = -410.11925422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14850
total energy-change (2. order) :-0.5022403E+00 (-0.8902799E-02)
number of electron 674.0000009 magnetization 4.4523135
augmentation part 199.9771047 magnetization 3.5304142
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.059364 electrons x Angstroem
Tr[quadrupol] -14395.389015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction -4.918991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32739E+00 rms(broyden)= 0.32738E+00
rms(prec ) = 0.43417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2452
17.7067 2.3488 2.3488 1.9007 1.9007 1.6118 1.5051 1.5051 1.1031 1.1031
0.8643 0.8643 0.7038 0.7038 0.5721 0.5721 0.4889 0.4889 0.1056 0.3874
0.3874 0.3175 0.3175 0.2756 0.2756 0.2768 0.2591 0.2591 0.2495 0.2125
0.1993 0.1813 0.1732 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.73319802
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404145.59493661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85892839
PAW double counting = 60810.71976953 -59188.69660354
entropy T*S EENTRO = 0.01068013
eigenvalues EBANDS = -2447.26756577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.61565223 eV
energy without entropy = -410.62633236 energy(sigma->0) = -410.61921228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12217
total energy-change (2. order) : 0.3002575E+00 (-0.1763472E-02)
number of electron 674.0000009 magnetization 2.4842603
augmentation part 199.9849549 magnetization 1.7859352
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.061342 electrons x Angstroem
Tr[quadrupol] -14395.580854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction -5.265896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21941E+00 rms(broyden)= 0.21940E+00
rms(prec ) = 0.29743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3002
19.9978 1.9874 1.9874 2.1634 2.1634 1.7142 1.7142 1.7569 1.0677 1.0677
0.8064 0.8064 0.6850 0.6850 0.6354 0.5723 0.5723 0.5489 0.5489 0.1056
0.4029 0.4029 0.3321 0.3321 0.3010 0.2622 0.2614 0.2614 0.2508 0.2125
0.1993 0.1813 0.1733 0.1682 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.38628616
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404143.04117742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10781366
PAW double counting = 60797.35042071 -59175.24102432
entropy T*S EENTRO = 0.00548671
eigenvalues EBANDS = -2449.50407785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.31539474 eV
energy without entropy = -410.32088145 energy(sigma->0) = -410.31722364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12823
total energy-change (2. order) :-0.4270812E+00 (-0.2752586E-02)
number of electron 674.0000009 magnetization 1.0417350
augmentation part 200.0033117 magnetization 0.7669904
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.027619 electrons x Angstroem
Tr[quadrupol] -14395.956594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -2.206134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13114E+00 rms(broyden)= 0.13112E+00
rms(prec ) = 0.14490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
21.4137 2.4504 2.4504 1.9195 1.9195 1.6516 1.6516 1.7061 1.0285 1.0285
0.8435 0.8435 0.7078 0.7078 0.6450 0.6450 0.6354 0.4370 0.4370 0.4521
0.4521 0.1056 0.3416 0.3416 0.3350 0.3004 0.2604 0.2604 0.2555 0.2504
0.2125 0.1993 0.1813 0.1732 0.1684 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.44613604
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404133.82887219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58287777
PAW double counting = 60788.07799553 -59166.01098780
entropy T*S EENTRO = 0.00126618
eigenvalues EBANDS = -2461.63176909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.74247595 eV
energy without entropy = -410.74374212 energy(sigma->0) = -410.74289801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11665
total energy-change (2. order) :-0.2297634E+00 (-0.1294839E-02)
number of electron 674.0000009 magnetization 0.8167070
augmentation part 200.0201598 magnetization 0.8664034
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.004977 electrons x Angstroem
Tr[quadrupol] -14396.041974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.382677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13685E+00 rms(broyden)= 0.13685E+00
rms(prec ) = 0.15580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
21.6775 2.4575 2.4575 1.9245 1.9245 1.6915 1.6915 1.5958 1.0295 1.0295
0.9140 0.9140 0.7210 0.7210 0.6631 0.6631 0.5858 0.4724 0.4724 0.4773
0.4773 0.1056 0.3863 0.3413 0.3413 0.3280 0.2951 0.2600 0.2600 0.2501
0.2501 0.2125 0.1993 0.1813 0.1732 0.1690 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.26961481
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404125.21781698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27427799
PAW double counting = 60786.64335974 -59164.68552427
entropy T*S EENTRO = 0.00080221
eigenvalues EBANDS = -2471.87783051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.97223939 eV
energy without entropy = -410.97304159 energy(sigma->0) = -410.97250679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10504
total energy-change (2. order) :-0.2026392E-01 (-0.4039880E-03)
number of electron 674.0000009 magnetization 0.9932131
augmentation part 200.0317190 magnetization 1.0835423
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.006989 electrons x Angstroem
Tr[quadrupol] -14395.784911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.516536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12154E+00 rms(broyden)= 0.12154E+00
rms(prec ) = 0.14148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3226
22.0165 2.6510 2.6510 1.9239 1.9239 1.6859 1.6859 1.2950 1.2044 1.2044
0.9709 0.9709 0.7839 0.7839 0.6737 0.6737 0.6677 0.5357 0.5357 0.5724
0.5724 0.1056 0.4010 0.4010 0.3330 0.3330 0.3023 0.2798 0.2596 0.2596
0.2490 0.2479 0.2125 0.1993 0.1813 0.1732 0.1687 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.16882737
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404116.66156756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19228146
PAW double counting = 60790.77708981 -59168.87815216
entropy T*S EENTRO = 0.00050590
eigenvalues EBANDS = -2481.21236575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99250331 eV
energy without entropy = -410.99300921 energy(sigma->0) = -410.99267194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11783
total energy-change (2. order) :-0.1825889E+00 (-0.1009740E-02)
number of electron 674.0000009 magnetization 0.9278494
augmentation part 200.0469368 magnetization 0.9657223
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.057423 electrons x Angstroem
Tr[quadrupol] -14395.031928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction 4.072821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11881E+00 rms(broyden)= 0.11881E+00
rms(prec ) = 0.14871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3234
22.4897 2.8295 2.8295 1.9391 1.9391 1.5989 1.5989 1.4485 1.4485 0.9622
0.9622 0.8502 0.8502 0.8196 0.8196 0.6953 0.6953 0.5550 0.5550 0.5543
0.5543 0.4096 0.4096 0.1056 0.3419 0.3419 0.3212 0.3018 0.2678 0.2595
0.2595 0.2493 0.2454 0.2125 0.1993 0.1813 0.1732 0.1687 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.72501705
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404094.91868810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90233247
PAW double counting = 60800.04099620 -59178.25802564
entropy T*S EENTRO = 0.00006426
eigenvalues EBANDS = -2506.28766605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.17509220 eV
energy without entropy = -411.17515645 energy(sigma->0) = -411.17511361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11513
total energy-change (2. order) :-0.1968637E-01 (-0.7323478E-03)
number of electron 674.0000009 magnetization 0.8245309
augmentation part 200.0617465 magnetization 0.8568761
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.097899 electrons x Angstroem
Tr[quadrupol] -14394.215292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000280 eV
added-field ion interaction 6.067300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87005E-01 rms(broyden)= 0.87003E-01
rms(prec ) = 0.10899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
22.7715 2.7844 2.7844 1.9460 1.9460 1.7303 1.7303 1.4941 1.4941 0.9489
0.9489 0.9068 0.9068 0.7137 0.7137 0.6660 0.6660 0.6568 0.5909 0.5909
0.5293 0.4968 0.4968 0.1056 0.3883 0.3397 0.3397 0.3184 0.2981 0.2602
0.2602 0.2620 0.2508 0.2125 0.2420 0.1993 0.1813 0.1732 0.1685 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.71931261
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404072.86023758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.76704651
PAW double counting = 60806.16668055 -59184.53793287
entropy T*S EENTRO = -0.00089943
eigenvalues EBANDS = -2530.06962598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.19477857 eV
energy without entropy = -411.19387913 energy(sigma->0) = -411.19447876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10884
total energy-change (2. order) :-0.1179654E+00 (-0.3610663E-03)
number of electron 674.0000009 magnetization 0.8581356
augmentation part 200.0733536 magnetization 0.8896612
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.117464 electrons x Angstroem
Tr[quadrupol] -14393.619192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction 6.929378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53091E-01 rms(broyden)= 0.53089E-01
rms(prec ) = 0.60148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3083
22.8305 2.6062 2.6062 1.9431 1.9431 1.9273 1.9273 1.5658 1.5658 0.9855
0.9855 0.9401 0.9401 0.8660 0.7369 0.7369 0.6334 0.6334 0.5774 0.5774
0.5331 0.5331 0.5269 0.1056 0.3903 0.3903 0.3325 0.3325 0.3053 0.2894
0.2601 0.2601 0.2589 0.2502 0.2424 0.2125 0.1993 0.1813 0.1732 0.1686
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.58126673
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404058.84550942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.57361522
PAW double counting = 60806.49009662 -59184.94621112
entropy T*S EENTRO = -0.00114375
eigenvalues EBANDS = -2544.78573584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.31274395 eV
energy without entropy = -411.31160020 energy(sigma->0) = -411.31236270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11595
total energy-change (2. order) :-0.1816260E+00 (-0.5074275E-03)
number of electron 674.0000009 magnetization 1.0606356
augmentation part 200.0851114 magnetization 1.0513286
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.151769 electrons x Angstroem
Tr[quadrupol] -14392.777266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000674 eV
added-field ion interaction 8.953093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41261E-01 rms(broyden)= 0.41259E-01
rms(prec ) = 0.43340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3159
22.7190 3.0328 2.6430 2.6430 1.9431 1.9431 1.6426 1.6426 1.4246 1.0246
1.0246 0.9963 0.9963 0.7817 0.7817 0.8408 0.6772 0.6772 0.6812 0.5897
0.5897 0.5303 0.5303 0.1056 0.4251 0.4251 0.3388 0.3349 0.3349 0.3018
0.2786 0.2125 0.2600 0.2600 0.2521 0.2521 0.2402 0.1993 0.1813 0.1732
0.1685 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.60471204
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404039.94144948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.31097239
PAW double counting = 60806.36238208 -59184.88384044
entropy T*S EENTRO = -0.00171185
eigenvalues EBANDS = -2565.56631235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.49436999 eV
energy without entropy = -411.49265814 energy(sigma->0) = -411.49379937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12394
total energy-change (2. order) :-0.9656501E-01 (-0.9285030E-03)
number of electron 674.0000009 magnetization 0.9274632
augmentation part 200.0920573 magnetization 0.8271268
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.216381 electrons x Angstroem
Tr[quadrupol] -14391.411637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001370 eV
added-field ion interaction 11.473486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44713E-01 rms(broyden)= 0.44712E-01
rms(prec ) = 0.47510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3466
22.7426 4.8313 2.6203 2.6203 1.9518 1.9518 1.6810 1.6810 1.4638 1.0043
1.0043 1.0771 1.0771 0.8712 0.8712 0.7026 0.7026 0.7503 0.7503 0.5416
0.5416 0.5503 0.5378 0.5378 0.4048 0.4048 0.1056 0.3368 0.3368 0.3149
0.3017 0.2125 0.2730 0.2597 0.2597 0.2502 0.2502 0.2403 0.1993 0.1813
0.1732 0.1685 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.12440831
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -404012.48831897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.13707296
PAW double counting = 60807.61318081 -59186.14567790
entropy T*S EENTRO = -0.00173309
eigenvalues EBANDS = -2595.45074474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.59093500 eV
energy without entropy = -411.58920191 energy(sigma->0) = -411.59035730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12647
total energy-change (2. order) :-0.8435116E-01 (-0.1208557E-02)
number of electron 674.0000009 magnetization 0.4355560
augmentation part 200.1018792 magnetization 0.3005174
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.298942 electrons x Angstroem
Tr[quadrupol] -14389.518563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002614 eV
added-field ion interaction 9.607716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44063E-01 rms(broyden)= 0.44058E-01
rms(prec ) = 0.47626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3705
22.9832 6.2107 2.5981 2.5981 1.9538 1.9538 1.6753 1.6753 1.6284 1.0484
1.0484 0.9658 0.9658 1.0188 1.0188 0.7374 0.7374 0.6922 0.6922 0.5572
0.5572 0.5706 0.5706 0.5680 0.4407 0.4407 0.1056 0.3761 0.3350 0.3350
0.3104 0.2995 0.2711 0.2597 0.2597 0.2125 0.2495 0.2495 0.2398 0.1993
0.1813 0.1732 0.1685 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.25739446
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403979.21114897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.96679477
PAW double counting = 60809.55750664 -59188.09223461
entropy T*S EENTRO = -0.00208071
eigenvalues EBANDS = -2626.77239535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.67528615 eV
energy without entropy = -411.67320544 energy(sigma->0) = -411.67459258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11599
total energy-change (2. order) :-0.7785454E-01 (-0.4967780E-03)
number of electron 674.0000009 magnetization -0.2342844
augmentation part 200.1067621 magnetization -0.2911508
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.307067 electrons x Angstroem
Tr[quadrupol] -14389.558909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002759 eV
added-field ion interaction 22.695284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43375E-01 rms(broyden)= 0.43374E-01
rms(prec ) = 0.53453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
24.1511 5.7793 2.0622 2.0622 2.3837 2.1474 1.2964 1.2964 1.1180 1.1180
0.9578 0.9578 0.8230 0.8230 0.5840 0.5840 0.6518 0.6322 0.6322 0.5727
0.5727 0.4857 0.0930 0.4321 0.3779 0.3430 0.3072 0.3072 0.3015 0.1814
0.1731 0.1685 0.1685 0.1990 0.2125 0.2704 0.2639 0.2518 0.2456 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.34481821
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403966.48119689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.86589334
PAW double counting = 60810.59744667 -59189.12326746
entropy T*S EENTRO = -0.00240504
eigenvalues EBANDS = -2652.57530714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.75314070 eV
energy without entropy = -411.75073566 energy(sigma->0) = -411.75233902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11949
total energy-change (2. order) : 0.1849229E-01 (-0.5442749E-03)
number of electron 674.0000009 magnetization -0.0426792
augmentation part 200.0947997 magnetization 0.0528685
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.274395 electrons x Angstroem
Tr[quadrupol] -14389.610826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002203 eV
added-field ion interaction 12.093560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29392E-01 rms(broyden)= 0.29388E-01
rms(prec ) = 0.33318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4132
23.9758 7.0044 2.5208 2.0426 2.0426 2.0256 1.3614 1.3614 1.1376 1.1376
0.9523 0.9523 0.8250 0.8250 0.6745 0.6745 0.5842 0.5842 0.6083 0.6083
0.5409 0.5409 0.0930 0.4373 0.4373 0.3770 0.3316 0.3070 0.3070 0.2969
0.1990 0.2125 0.2705 0.2634 0.2517 0.2452 0.2404 0.1814 0.1731 0.1685
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.74364993
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403979.64753284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.96678569
PAW double counting = 60810.53118231 -59188.93276334
entropy T*S EENTRO = -0.00131683
eigenvalues EBANDS = -2629.01553095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.73464841 eV
energy without entropy = -411.73333159 energy(sigma->0) = -411.73420947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10714
total energy-change (2. order) :-0.5846324E-01 (-0.1146882E-03)
number of electron 674.0000009 magnetization 0.1184422
augmentation part 200.0875176 magnetization 0.1626407
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.281441 electrons x Angstroem
Tr[quadrupol] -14389.180487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002317 eV
added-field ion interaction 9.045240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17598E-01 rms(broyden)= 0.17597E-01
rms(prec ) = 0.21034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4430
23.7102 8.8557 2.6335 2.0355 2.0355 1.8993 1.4701 1.4701 1.2186 1.2186
0.9738 0.9738 0.8052 0.8052 0.9063 0.5839 0.5839 0.6221 0.6221 0.6387
0.5690 0.5690 0.5136 0.1001 0.4370 0.3923 0.3619 0.1684 0.1684 0.1814
0.1732 0.1990 0.2125 0.3204 0.3060 0.3060 0.2948 0.2696 0.2637 0.2520
0.2448 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.69521506
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403976.45309397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.91504039
PAW double counting = 60814.50971501 -59192.89981813
entropy T*S EENTRO = -0.00154967
eigenvalues EBANDS = -2629.17949795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79311165 eV
energy without entropy = -411.79156198 energy(sigma->0) = -411.79259509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11376
total energy-change (2. order) :-0.5881578E-01 (-0.1787655E-03)
number of electron 674.0000009 magnetization 0.1538399
augmentation part 200.0773297 magnetization 0.1478347
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.273666 electrons x Angstroem
Tr[quadrupol] -14389.463180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002191 eV
added-field ion interaction 19.410137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13233E-01 rms(broyden)= 0.13231E-01
rms(prec ) = 0.16202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4440
23.7029 9.6087 2.6618 2.0331 2.0331 1.8225 1.8225 1.3246 1.2370 1.2370
0.9792 0.9792 1.0117 0.8085 0.8085 0.6070 0.6070 0.6027 0.6027 0.6194
0.6194 0.5422 0.5422 0.4513 0.1050 0.4177 0.3758 0.3505 0.1683 0.1683
0.1733 0.1814 0.1990 0.2125 0.3127 0.3036 0.3036 0.2897 0.2696 0.2637
0.2520 0.2438 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.06023875
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403974.75883328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.87252969
PAW double counting = 60816.69973279 -59195.06649826
entropy T*S EENTRO = -0.00177358
eigenvalues EBANDS = -2641.27820116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.85192743 eV
energy without entropy = -411.85015385 energy(sigma->0) = -411.85133624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10667
total energy-change (2. order) :-0.3294887E-01 (-0.3760366E-04)
number of electron 674.0000009 magnetization 0.1467572
augmentation part 200.0765091 magnetization 0.1267950
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.267520 electrons x Angstroem
Tr[quadrupol] -14389.631613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002094 eV
added-field ion interaction 23.763290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14178E-01 rms(broyden)= 0.14178E-01
rms(prec ) = 0.18959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
23.7782 10.1485 2.6793 2.0256 2.0256 1.9347 1.9347 1.3103 1.3103 1.1476
1.1476 0.9657 0.9657 0.8306 0.8306 0.7168 0.7168 0.6315 0.6315 0.5722
0.5722 0.5446 0.5446 0.4764 0.1061 0.4309 0.4117 0.3680 0.1683 0.1683
0.1733 0.1814 0.3300 0.1990 0.2125 0.3075 0.3075 0.2988 0.2732 0.2634
0.2693 0.2516 0.2437 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.41348843
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403974.19796710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.84315465
PAW double counting = 60816.45168306 -59194.81490199
entropy T*S EENTRO = -0.00172919
eigenvalues EBANDS = -2646.19948177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.88487630 eV
energy without entropy = -411.88314711 energy(sigma->0) = -411.88429991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) :-0.3158664E-01 (-0.2012749E-04)
number of electron 674.0000009 magnetization 0.1393227
augmentation part 200.0785681 magnetization 0.1151243
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.261880 electrons x Angstroem
Tr[quadrupol] -14389.730645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002006 eV
added-field ion interaction 25.606347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11255E-01 rms(broyden)= 0.11254E-01
rms(prec ) = 0.15121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3047
16.3716 10.3835 2.4770 2.0215 1.4004 1.4004 1.8122 1.4367 1.4367 0.8639
0.8639 0.8609 0.8609 0.8059 0.7619 0.7619 0.5630 0.5630 0.5729 0.5729
0.0690 0.4634 0.4261 0.3855 0.3768 0.3565 0.3245 0.1682 0.1687 0.1732
0.1813 0.1991 0.3076 0.2957 0.2692 0.2373 0.2409 0.2544 0.2544 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.25663349
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403974.09023441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.81224783
PAW double counting = 60815.14240490 -59193.50880645
entropy T*S EENTRO = -0.00174981
eigenvalues EBANDS = -2648.14783610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.91646295 eV
energy without entropy = -411.91471313 energy(sigma->0) = -411.91587968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10114
total energy-change (2. order) :-0.1835803E-01 (-0.1302806E-04)
number of electron 674.0000009 magnetization 0.1179063
augmentation part 200.0795773 magnetization 0.0905099
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.257538 electrons x Angstroem
Tr[quadrupol] -14389.773282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001940 eV
added-field ion interaction 25.950251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73799E-02 rms(broyden)= 0.73796E-02
rms(prec ) = 0.90404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
16.3884 10.6380 2.5348 2.0632 1.8388 1.3779 1.3779 1.4167 1.4167 1.1046
0.8776 0.8776 0.8921 0.8921 0.7285 0.7285 0.5733 0.5733 0.6075 0.6075
0.0647 0.4503 0.4503 0.4161 0.3727 0.3748 0.3404 0.1682 0.1688 0.1731
0.1813 0.1991 0.3162 0.3074 0.2950 0.2686 0.2524 0.2524 0.2377 0.2436
0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.60060274
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403974.54563296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.79690519
PAW double counting = 60813.70702900 -59192.07351857
entropy T*S EENTRO = -0.00167473
eigenvalues EBANDS = -2648.03940926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.93482097 eV
energy without entropy = -411.93314624 energy(sigma->0) = -411.93426273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9007
total energy-change (2. order) :-0.6537507E-02 (-0.6637121E-05)
number of electron 674.0000009 magnetization 0.0884732
augmentation part 200.0801534 magnetization 0.0632450
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.250817 electrons x Angstroem
Tr[quadrupol] -14389.794712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001840 eV
added-field ion interaction 25.272983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81033E-02 rms(broyden)= 0.81032E-02
rms(prec ) = 0.11255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
16.4051 10.6672 2.7224 2.1549 1.3678 1.3678 1.7956 1.6533 1.3025 1.3025
0.8540 0.8540 0.8866 0.8866 0.8482 0.7089 0.7089 0.5960 0.5960 0.5895
0.5895 0.0664 0.4664 0.4270 0.4014 0.3766 0.3616 0.1682 0.1688 0.1731
0.1813 0.1991 0.3302 0.3089 0.3089 0.2937 0.2689 0.2523 0.2523 0.2374
0.2426 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.92343542
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403975.76880683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.79532252
PAW double counting = 60812.59543057 -59190.96416207
entropy T*S EENTRO = -0.00171346
eigenvalues EBANDS = -2646.14174225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94135848 eV
energy without entropy = -411.93964502 energy(sigma->0) = -411.94078733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8036
total energy-change (2. order) :-0.2193162E-02 (-0.3977863E-05)
number of electron 674.0000009 magnetization 0.0643428
augmentation part 200.0804095 magnetization 0.0455415
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.244939 electrons x Angstroem
Tr[quadrupol] -14389.840130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001755 eV
added-field ion interaction 24.680726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76338E-02 rms(broyden)= 0.76336E-02
rms(prec ) = 0.10654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
16.4406 10.8809 2.8863 2.2834 1.8405 1.8405 1.3804 1.3804 1.4044 1.4044
0.8487 0.8487 0.9337 0.8768 0.8768 0.7266 0.7266 0.5861 0.5861 0.6169
0.6169 0.0652 0.4468 0.4414 0.4414 0.3731 0.3731 0.3666 0.1682 0.1688
0.1731 0.1813 0.1991 0.3257 0.3067 0.3067 0.2933 0.2687 0.2522 0.2522
0.2380 0.2416 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.33126369
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403977.27796158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.79848576
PAW double counting = 60811.65944460 -59190.03131873
entropy T*S EENTRO = -0.00168195
eigenvalues EBANDS = -2644.04266104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94355164 eV
energy without entropy = -411.94186969 energy(sigma->0) = -411.94299099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7823
total energy-change (2. order) :-0.1923400E-02 (-0.3432423E-05)
number of electron 674.0000009 magnetization 0.0454617
augmentation part 200.0800132 magnetization 0.0314676
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.239812 electrons x Angstroem
Tr[quadrupol] -14389.885767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001682 eV
added-field ion interaction 24.164141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57301E-02 rms(broyden)= 0.57299E-02
rms(prec ) = 0.79216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3325
17.2722 11.0975 3.2104 2.3578 1.4687 1.4687 1.9949 1.9366 1.4687 1.4687
1.0212 0.8389 0.8389 0.8819 0.8819 0.7411 0.6604 0.6604 0.5678 0.5678
0.5965 0.5965 0.0651 0.4756 0.4315 0.4145 0.3801 0.3612 0.1682 0.1688
0.1731 0.1813 0.1991 0.3312 0.3105 0.3105 0.2953 0.2769 0.2687 0.2518
0.2518 0.2354 0.2414 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.81475110
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403978.73368510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.80200969
PAW double counting = 60811.10789167 -59189.48229844
entropy T*S EENTRO = -0.00166902
eigenvalues EBANDS = -2642.07335255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94547504 eV
energy without entropy = -411.94380602 energy(sigma->0) = -411.94491870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7388
total energy-change (2. order) :-0.1252919E-02 (-0.2205891E-05)
number of electron 674.0000009 magnetization 0.0334871
augmentation part 200.0797967 magnetization 0.0229852
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.236617 electrons x Angstroem
Tr[quadrupol] -14389.885779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001638 eV
added-field ion interaction 23.136204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33515E-02 rms(broyden)= 0.33512E-02
rms(prec ) = 0.44313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3619
16.7368 10.2136 3.4152 2.4175 1.8878 1.7599 1.4934 1.4934 1.2112 1.2112
1.2131 0.8033 0.8033 0.7889 0.6844 0.6844 0.6094 0.6094 0.6462 0.0599
0.4458 0.4240 0.4240 0.3934 0.1810 0.1683 0.1687 0.1732 0.3524 0.3314
0.3160 0.3160 0.2970 0.2228 0.2707 0.2615 0.2397 0.2421 0.2485 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.78685845
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403979.81045292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.80443055
PAW double counting = 60810.76082004 -59189.13735226
entropy T*S EENTRO = -0.00165128
eigenvalues EBANDS = -2639.97025816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94672796 eV
energy without entropy = -411.94507668 energy(sigma->0) = -411.94617753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6689
total energy-change (2. order) :-0.5853182E-03 (-0.9282417E-06)
number of electron 674.0000009 magnetization 0.0198853
augmentation part 200.0797638 magnetization 0.0117169
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.234160 electrons x Angstroem
Tr[quadrupol] -14389.909848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001604 eV
added-field ion interaction 22.895908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23686E-02 rms(broyden)= 0.23683E-02
rms(prec ) = 0.31039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
17.3540 10.2105 3.6913 2.5044 1.9397 1.8331 1.4830 1.4830 1.1528 1.1528
1.1874 0.8644 0.8644 0.8792 0.7039 0.7039 0.7049 0.6219 0.6219 0.5823
0.0601 0.4285 0.4285 0.3952 0.3906 0.1812 0.1684 0.1687 0.1732 0.3481
0.3301 0.3193 0.2227 0.3051 0.2951 0.2708 0.2398 0.2416 0.2560 0.2513
0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.54659611
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403980.51363249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.80556216
PAW double counting = 60810.52920151 -59188.90752618
entropy T*S EENTRO = -0.00164228
eigenvalues EBANDS = -2639.02674973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94731328 eV
energy without entropy = -411.94567100 energy(sigma->0) = -411.94676585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6532
total energy-change (2. order) :-0.4008212E-03 (-0.6294751E-06)
number of electron 674.0000009 magnetization 0.0027277
augmentation part 200.0799101 magnetization -0.0023264
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.232484 electrons x Angstroem
Tr[quadrupol] -14389.894617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001581 eV
added-field ion interaction 22.038410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15593E-02 rms(broyden)= 0.15589E-02
rms(prec ) = 0.19398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3698
17.6356 10.1640 3.9507 2.5283 1.9487 1.8264 1.4843 1.4843 1.1652 1.1652
1.1380 1.1380 0.8802 0.8802 0.7854 0.7275 0.7275 0.6184 0.6184 0.6083
0.0587 0.4420 0.4420 0.3936 0.3936 0.1812 0.1687 0.1684 0.1731 0.3487
0.2213 0.3302 0.3155 0.3155 0.3042 0.2945 0.2708 0.2371 0.2415 0.2551
0.2492 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.68912105
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403981.03319088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.80602864
PAW double counting = 60810.42464145 -59188.80443793
entropy T*S EENTRO = -0.00164677
eigenvalues EBANDS = -2637.64910727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94771410 eV
energy without entropy = -411.94606733 energy(sigma->0) = -411.94716518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6637
total energy-change (2. order) :-0.2778926E-03 (-0.6675768E-06)
number of electron 674.0000009 magnetization 0.0012556
augmentation part 200.0800317 magnetization 0.0003484
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.230142 electrons x Angstroem
Tr[quadrupol] -14389.883952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001550 eV
added-field ion interaction 21.129755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10695E-02 rms(broyden)= 0.10688E-02
rms(prec ) = 0.14373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
17.7742 10.1749 4.2817 2.5737 1.9462 1.7911 1.7911 1.4832 1.4832 1.1681
1.1681 1.1712 0.8581 0.8581 0.9145 0.7257 0.7257 0.6117 0.6117 0.6150
0.6150 0.0590 0.4339 0.4147 0.3977 0.3561 0.3465 0.1684 0.1686 0.1811
0.1731 0.2109 0.3296 0.3207 0.3048 0.2949 0.2271 0.2719 0.2615 0.2416
0.2545 0.2486 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.78049815
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403981.66968452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.80688370
PAW double counting = 60810.33631877 -59188.71735834
entropy T*S EENTRO = -0.00164303
eigenvalues EBANDS = -2636.10388433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94799199 eV
energy without entropy = -411.94634896 energy(sigma->0) = -411.94744432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5260
total energy-change (2. order) :-0.1467703E-03 (-0.3196060E-06)
number of electron 674.0000009 magnetization 0.0006533
augmentation part 200.0797855 magnetization 0.0003616
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.228707 electrons x Angstroem
Tr[quadrupol] -14389.864852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001530 eV
added-field ion interaction 20.315616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10065E-02 rms(broyden)= 0.10058E-02
rms(prec ) = 0.13365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3706
17.8096 10.1614 4.5345 2.5528 2.0004 2.0004 1.9398 1.4825 1.4825 1.1839
1.1839 1.1590 0.8585 0.8585 0.9337 0.7311 0.7311 0.6099 0.6099 0.6311
0.6311 0.0584 0.4340 0.4203 0.4087 0.3715 0.3629 0.1686 0.1686 0.1732
0.1797 0.1797 0.3311 0.3236 0.2230 0.3092 0.2978 0.2927 0.2714 0.2576
0.2416 0.2460 0.2479 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.96637805
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403982.12015847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.80786904
PAW double counting = 60810.44221977 -59188.82338582
entropy T*S EENTRO = -0.00164239
eigenvalues EBANDS = -2634.84029656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94813876 eV
energy without entropy = -411.94649637 energy(sigma->0) = -411.94759130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5802
total energy-change (2. order) :-0.9285801E-04 (-0.2676559E-06)
number of electron 674.0000009 magnetization -0.0063684
augmentation part 200.0797258 magnetization -0.0064898
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.229765 electrons x Angstroem
Tr[quadrupol] -14389.287977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001544 eV
added-field ion interaction 8.755484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11507E-02 rms(broyden)= 0.11500E-02
rms(prec ) = 0.16524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2254
12.2060 8.2436 3.9192 2.1840 2.1840 1.7904 1.1888 1.1888 1.2734 1.2734
1.3610 1.1681 0.9692 0.7373 0.7373 0.7808 0.6966 0.5911 0.5911 0.5843
0.0341 0.4278 0.4027 0.4027 0.1682 0.1682 0.1740 0.1731 0.3621 0.3297
0.3297 0.3099 0.2949 0.2293 0.2848 0.2693 0.2395 0.2461 0.2504 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.40623159
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403982.42057190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.80858805
PAW double counting = 60810.48568950 -59188.86656571
entropy T*S EENTRO = -0.00163788
eigenvalues EBANDS = -2622.98084289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94823162 eV
energy without entropy = -411.94659375 energy(sigma->0) = -411.94768566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.2974812E-04 (-0.8980098E-07)
number of electron 674.0000009 magnetization -0.0067356
augmentation part 200.0798739 magnetization -0.0055829
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.229898 electrons x Angstroem
Tr[quadrupol] -14389.011599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001546 eV
added-field ion interaction 3.273097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10015E-02 rms(broyden)= 0.10008E-02
rms(prec ) = 0.14366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
12.1711 8.1996 3.9822 2.2976 2.2976 1.7749 1.2402 1.2402 1.4605 1.2568
1.2568 1.1724 0.9483 0.7697 0.7697 0.7930 0.6480 0.6480 0.5770 0.5770
0.0359 0.4769 0.4154 0.3773 0.3773 0.1682 0.1682 0.1732 0.1732 0.3357
0.3357 0.2226 0.3161 0.3044 0.2917 0.2706 0.2649 0.2390 0.2453 0.2520
0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.92384322
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403982.42149413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.80841782
PAW double counting = 60810.35947578 -59188.74004840
entropy T*S EENTRO = -0.00163168
eigenvalues EBANDS = -2617.49770159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94826137 eV
energy without entropy = -411.94662969 energy(sigma->0) = -411.94771748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3179
total energy-change (2. order) :-0.4034840E-04 (-0.4505953E-07)
number of electron 674.0000009 magnetization -0.0036652
augmentation part 200.0798408 magnetization -0.0023438
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.229227 electrons x Angstroem
Tr[quadrupol] -14388.879635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001537 eV
added-field ion interaction 0.527830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48863E-03 rms(broyden)= 0.48727E-03
rms(prec ) = 0.60218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2301
12.3363 8.7955 4.3622 2.3406 2.3406 1.7868 1.2408 1.2408 1.6388 1.2267
1.2267 1.1725 0.9105 0.8079 0.8079 0.7327 0.7327 0.6363 0.5933 0.5933
0.0378 0.5306 0.4715 0.4091 0.4091 0.3619 0.1983 0.1679 0.1680 0.1729
0.1714 0.3334 0.3196 0.3082 0.3024 0.2914 0.2307 0.2705 0.2509 0.2509
0.2453 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17858499
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403982.54622883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.80850117
PAW double counting = 60810.32814347 -59188.70842176
entropy T*S EENTRO = -0.00163782
eigenvalues EBANDS = -2614.62812055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94830172 eV
energy without entropy = -411.94666390 energy(sigma->0) = -411.94775578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3822
total energy-change (2. order) :-0.3674626E-04 (-0.7822630E-07)
number of electron 674.0000009 magnetization -0.0014281
augmentation part 200.0797956 magnetization -0.0007935
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.228450 electrons x Angstroem
Tr[quadrupol] -14388.850089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001527 eV
added-field ion interaction -0.155571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57927E-03 rms(broyden)= 0.57807E-03
rms(prec ) = 0.80085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
12.4049 9.0819 4.6121 2.3553 2.3553 1.9117 1.6601 1.2596 1.2596 1.2179
1.2179 1.1912 1.0159 1.0159 0.9170 0.6218 0.6218 0.6313 0.6313 0.5924
0.5924 0.0311 0.5187 0.4202 0.3921 0.3618 0.1732 0.1711 0.1711 0.1676
0.1681 0.3321 0.3259 0.3207 0.2278 0.3065 0.2921 0.2752 0.2703 0.2519
0.2413 0.2447 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49519492
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403982.63885948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.80857631
PAW double counting = 60810.31418168 -59188.69419717
entropy T*S EENTRO = -0.00163834
eigenvalues EBANDS = -2613.85247401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94833846 eV
energy without entropy = -411.94670012 energy(sigma->0) = -411.94779235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3315
total energy-change (2. order) :-0.1580130E-04 (-0.4654941E-07)
number of electron 674.0000009 magnetization 0.0004177
augmentation part 200.0797994 magnetization 0.0005611
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.227987 electrons x Angstroem
Tr[quadrupol] -14388.819200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001521 eV
added-field ion interaction -0.835488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70913E-03 rms(broyden)= 0.70821E-03
rms(prec ) = 0.10416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2329
12.4415 9.1759 4.7579 2.4652 2.2594 2.0174 1.7090 1.2809 1.2809 1.2384
1.2384 1.1925 1.1016 1.1016 0.9123 0.6282 0.6282 0.6373 0.6373 0.5925
0.5719 0.5719 0.0316 0.4210 0.4210 0.4026 0.1731 0.1708 0.1708 0.1680
0.1680 0.3561 0.2245 0.3323 0.3224 0.3224 0.3049 0.2907 0.2707 0.2707
0.2514 0.2452 0.2414 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81528400
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403982.69157806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.80855233
PAW double counting = 60810.30521398 -59188.68504607
entropy T*S EENTRO = -0.00163899
eigenvalues EBANDS = -2613.12001908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94835427 eV
energy without entropy = -411.94671528 energy(sigma->0) = -411.94780794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.1537064E-04 (-0.3247413E-07)
number of electron 674.0000009 magnetization -0.0001757
augmentation part 200.0797895 magnetization -0.0004175
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.227595 electrons x Angstroem
Tr[quadrupol] -14388.823122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001515 eV
added-field ion interaction -0.834049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69751E-03 rms(broyden)= 0.69659E-03
rms(prec ) = 0.10304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
10.1399 6.3922 5.0914 2.5143 2.3302 1.7730 1.7730 1.4819 1.4819 1.0640
0.9646 0.9646 0.7817 0.7817 0.8908 0.4821 0.4821 0.6589 0.6005 0.6005
0.0295 0.4297 0.4297 0.3850 0.3850 0.3583 0.1678 0.1678 0.1712 0.1701
0.3295 0.3155 0.2986 0.2898 0.2706 0.2553 0.2405 0.2428 0.2464 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81672796
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403982.75348498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.80859589
PAW double counting = 60810.31674656 -59188.69650940
entropy T*S EENTRO = -0.00163981
eigenvalues EBANDS = -2613.05968347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94836964 eV
energy without entropy = -411.94672983 energy(sigma->0) = -411.94782303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2828
total energy-change (2. order) :-0.1726674E-04 (-0.3100981E-07)
number of electron 674.0000009 magnetization 0.0006869
augmentation part 200.0797867 magnetization 0.0006732
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.227128 electrons x Angstroem
Tr[quadrupol] -14388.863862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001509 eV
added-field ion interaction -0.154671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39047E-03 rms(broyden)= 0.38882E-03
rms(prec ) = 0.57954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
10.2092 6.3723 6.3723 2.5301 2.3225 2.0127 1.8425 1.4611 1.3891 1.3891
0.8915 0.8915 0.9233 0.8719 0.6908 0.6908 0.4866 0.4866 0.0302 0.6231
0.5594 0.5594 0.4141 0.4141 0.3872 0.3671 0.1678 0.1678 0.1714 0.1701
0.3472 0.3283 0.3125 0.2988 0.2851 0.2706 0.2374 0.2412 0.2438 0.2516
0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49611265
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403982.85020788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.80872289
PAW double counting = 60810.30819619 -59188.68781131
entropy T*S EENTRO = -0.00163804
eigenvalues EBANDS = -2613.64263903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94838690 eV
energy without entropy = -411.94674887 energy(sigma->0) = -411.94784089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2865
total energy-change (2. order) :-0.2087754E-04 (-0.3497023E-07)
number of electron 674.0000009 magnetization 0.0001435
augmentation part 200.0797864 magnetization -0.0000396
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.226766 electrons x Angstroem
Tr[quadrupol] -14388.902307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001504 eV
added-field ion interaction 0.522164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26139E-03 rms(broyden)= 0.25891E-03
rms(prec ) = 0.38123E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
10.3343 6.5187 6.5187 2.5296 2.3175 2.3175 1.6581 1.6581 1.3834 1.3834
0.9178 0.9178 0.9419 0.7825 0.7825 0.8028 0.4743 0.4743 0.6112 0.5789
0.5789 0.0274 0.4197 0.4197 0.3923 0.3871 0.3578 0.1678 0.1678 0.1713
0.1701 0.3330 0.3144 0.3125 0.2974 0.2273 0.2704 0.2704 0.2411 0.2435
0.2510 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17295168
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403982.91223359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.80878915
PAW double counting = 60810.31466298 -59188.69422241
entropy T*S EENTRO = -0.00163787
eigenvalues EBANDS = -2614.25759535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94840778 eV
energy without entropy = -411.94676991 energy(sigma->0) = -411.94786183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2510
total energy-change (2. order) :-0.1272889E-04 (-0.1669827E-07)
number of electron 674.0000009 magnetization 0.0007844
augmentation part 200.0798001 magnetization 0.0007039
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.226559 electrons x Angstroem
Tr[quadrupol] -14388.939164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001502 eV
added-field ion interaction 1.197657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10417E-03 rms(broyden)= 0.97788E-04
rms(prec ) = 0.12958E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2045
10.3730 6.7046 6.7046 2.6883 2.3524 2.3524 1.5397 1.5397 1.6171 1.5195
0.9905 0.9905 0.9406 0.9406 0.9133 0.5026 0.5026 0.6303 0.6303 0.6412
0.0248 0.5668 0.5588 0.4223 0.4223 0.3878 0.3727 0.1915 0.1678 0.1678
0.1712 0.1701 0.3417 0.3318 0.3127 0.2987 0.2936 0.2691 0.2677 0.2403
0.2512 0.2483 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.84844746
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403982.94579193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.80880600
PAW double counting = 60810.30232440 -59188.68188029
entropy T*S EENTRO = -0.00163637
eigenvalues EBANDS = -2614.89956739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94842051 eV
energy without entropy = -411.94678414 energy(sigma->0) = -411.94787505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2763
total energy-change (2. order) :-0.1956699E-04 (-0.3120670E-07)
number of electron 674.0000009 magnetization 0.0012905
augmentation part 200.0798113 magnetization 0.0010334
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.226323 electrons x Angstroem
Tr[quadrupol] -14388.975754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001499 eV
added-field ion interaction 1.871677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82783E-04 rms(broyden)= 0.74626E-04
rms(prec ) = 0.82057E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2009
10.3664 6.7768 6.7768 2.7181 2.3778 2.3778 1.7599 1.7599 1.4576 1.4576
1.0664 1.0664 0.9773 0.9773 0.8863 0.6761 0.6761 0.5046 0.5046 0.6268
0.5659 0.5659 0.0238 0.4647 0.4177 0.3893 0.3714 0.1798 0.1678 0.1678
0.1708 0.1702 0.3420 0.3298 0.3194 0.3159 0.2976 0.2901 0.2704 0.2370
0.2413 0.2487 0.2517 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.52247140
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403982.97424434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.80877852
PAW double counting = 60810.29486084 -59188.67440773
entropy T*S EENTRO = -0.00163651
eigenvalues EBANDS = -2615.54513988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94844008 eV
energy without entropy = -411.94680357 energy(sigma->0) = -411.94789458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2465
total energy-change (2. order) :-0.1260699E-04 (-0.1294662E-07)
number of electron 674.0000009 magnetization 0.0005690
augmentation part 200.0798178 magnetization 0.0001707
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.226230 electrons x Angstroem
Tr[quadrupol] -14389.011064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001497 eV
added-field ion interaction 2.545892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10668E-03 rms(broyden)= 0.10048E-03
rms(prec ) = 0.13339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1193
9.4790 5.9452 3.7412 2.3176 2.1294 2.1294 1.6158 1.4568 1.4568 1.3200
1.3200 0.9702 0.7469 0.7469 0.7747 0.7747 0.7498 0.0107 0.6373 0.5768
0.5768 0.4486 0.4073 0.1771 0.1676 0.1705 0.1705 0.3770 0.3599 0.3327
0.2208 0.3193 0.3101 0.2944 0.2839 0.2388 0.2592 0.2592 0.2486 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.19668697
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403982.98395529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.80874680
PAW double counting = 60810.28635169 -59188.66591480
entropy T*S EENTRO = -0.00163609
eigenvalues EBANDS = -2616.20960959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94845268 eV
energy without entropy = -411.94681660 energy(sigma->0) = -411.94790732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2317
total energy-change (2. order) :-0.2794099E-05 (-0.1036547E-07)
number of electron 674.0000009 magnetization 0.0005690
augmentation part 200.0798178 magnetization 0.0001707
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.226128 electrons x Angstroem
Tr[quadrupol] -14389.045829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001496 eV
added-field ion interaction 3.219431 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.87022725
Ewald energy TEWEN = 354154.67024430
-Hartree energ DENC = -403982.98655729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.80869905
PAW double counting = 60810.27674034 -59188.65629145
entropy T*S EENTRO = -0.00163641
eigenvalues EBANDS = -2616.88051458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94845548 eV
energy without entropy = -411.94681907 energy(sigma->0) = -411.94791001
--------------------------------------------------------------------------------------------------------
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 -74.0354 2 -74.0253 3 -74.0367 4 -74.0288 5 -74.0289
6 -74.0211 7 -74.0306 8 -74.0269 9 -74.0368 10 -74.0340
11 -74.0379 12 -74.0334 13 -74.0326 14 -74.0322 15 -74.0317
16 -74.0291 17 -74.5634 18 -74.5548 19 -74.5518 20 -74.5469
21 -74.5480 22 -74.5470 23 -74.5379 24 -74.5580 25 -74.5522
26 -74.5481 27 -74.5452 28 -74.5523 29 -74.5675 30 -74.5654
31 -74.5489 32 -74.5624 33 -74.5494 34 -74.5277 35 -74.5756
36 -74.5537 37 -74.5402 38 -74.5447 39 -74.5495 40 -74.5536
41 -74.5355 42 -74.5355 43 -74.5301 44 -74.5385 45 -74.5217
46 -74.5493 47 -74.5809 48 -74.5354 49 -74.0198 50 -74.0156
51 -74.0417 52 -74.0234 53 -74.0602 54 -74.0140 55 -74.0109
56 -74.0376 57 -74.0239 58 -74.0138 59 -74.0240 60 -74.0389
61 -74.0394 62 -74.0373 63 -74.0309 64 -74.0369 65 -37.8555
66 -38.7243 67 -39.5511 68 -40.4113 69 -76.5953 70 -76.4936
71 -75.5692 72 -75.8769 73 -94.5360
E-fermi : -0.3720 XC(G=0): -5.1457 alpha+bet : -5.3790
Fermi energy: -0.3719897392
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.0116 1.00000
2 -21.0562 1.00000
3 -19.4176 1.00000
4 -18.4839 1.00000
5 -11.3915 1.00000
6 -9.9897 1.00000
7 -8.7487 1.00000
8 -8.6177 1.00000
9 -8.2680 1.00000
10 -8.1532 1.00000
11 -8.1511 1.00000
12 -8.1487 1.00000
13 -8.1479 1.00000
14 -8.1441 1.00000
15 -8.1250 1.00000
16 -7.5000 1.00000
17 -7.4602 1.00000
18 -7.2215 1.00000
19 -7.2186 1.00000
20 -7.2167 1.00000
21 -7.0803 1.00000
22 -7.0771 1.00000
23 -7.0762 1.00000
24 -7.0613 1.00000
25 -7.0523 1.00000
26 -7.0500 1.00000
27 -7.0483 1.00000
28 -7.0435 1.00000
29 -7.0398 1.00000
30 -6.6197 1.00000
31 -6.6166 1.00000
32 -6.6143 1.00000
33 -6.3929 1.00000
34 -6.3871 1.00000
35 -6.3155 1.00000
36 -6.3140 1.00000
37 -6.3117 1.00000
38 -6.3106 1.00000
39 -6.3068 1.00000
40 -6.3041 1.00000
41 -6.2989 1.00000
42 -6.2965 1.00000
43 -6.2957 1.00000
44 -6.2932 1.00000
45 -6.2919 1.00000
46 -6.2911 1.00000
47 -6.2902 1.00000
48 -6.2628 1.00000
49 -6.2341 1.00000
50 -6.1966 1.00000
51 -6.1883 1.00000
52 -6.1841 1.00000
53 -6.1515 1.00000
54 -6.1491 1.00000
55 -6.1431 1.00000
56 -6.1411 1.00000
57 -6.1391 1.00000
58 -6.1390 1.00000
59 -5.9896 1.00000
60 -5.9458 1.00000
61 -5.9410 1.00000
62 -5.9386 1.00000
63 -5.9341 1.00000
64 -5.9285 1.00000
65 -5.8355 1.00000
66 -5.8243 1.00000
67 -5.8231 1.00000
68 -5.8202 1.00000
69 -5.8175 1.00000
70 -5.8154 1.00000
71 -5.7384 1.00000
72 -5.4736 1.00000
73 -5.4700 1.00000
74 -5.4692 1.00000
75 -5.4660 1.00000
76 -5.4643 1.00000
77 -5.4622 1.00000
78 -5.3721 1.00000
79 -5.3639 1.00000
80 -5.3529 1.00000
81 -5.3175 1.00000
82 -5.3098 1.00000
83 -5.3087 1.00000
84 -5.3044 1.00000
85 -5.3024 1.00000
86 -5.2965 1.00000
87 -5.2690 1.00000
88 -5.2668 1.00000
89 -5.2647 1.00000
90 -5.2606 1.00000
91 -5.2591 1.00000
92 -5.2544 1.00000
93 -4.9470 1.00000
94 -4.8620 1.00000
95 -4.8571 1.00000
96 -4.8527 1.00000
97 -4.8435 1.00000
98 -4.8409 1.00000
99 -4.8368 1.00000
100 -4.8047 1.00000
101 -4.8016 1.00000
102 -4.7995 1.00000
103 -4.7960 1.00000
104 -4.7951 1.00000
105 -4.7944 1.00000
106 -4.7917 1.00000
107 -4.7909 1.00000
108 -4.7892 1.00000
109 -4.7881 1.00000
110 -4.7818 1.00000
111 -4.7318 1.00000
112 -4.6676 1.00000
113 -4.6633 1.00000
114 -4.6621 1.00000
115 -4.6597 1.00000
116 -4.6550 1.00000
117 -4.6473 1.00000
118 -4.4117 1.00000
119 -4.3775 1.00000
120 -4.3729 1.00000
121 -4.3703 1.00000
122 -4.3654 1.00000
123 -4.3623 1.00000
124 -4.3574 1.00000
125 -4.3560 1.00000
126 -4.3509 1.00000
127 -4.2821 1.00000
128 -4.2783 1.00000
129 -4.2677 1.00000
130 -4.2330 1.00000
131 -4.2259 1.00000
132 -4.2194 1.00000
133 -4.2099 1.00000
134 -4.2080 1.00000
135 -4.2051 1.00000
136 -4.1995 1.00000
137 -4.1191 1.00000
138 -4.0622 1.00000
139 -4.0609 1.00000
140 -4.0576 1.00000
141 -4.0554 1.00000
142 -4.0524 1.00000
143 -4.0523 1.00000
144 -4.0494 1.00000
145 -4.0471 1.00000
146 -4.0168 1.00000
147 -3.9404 1.00000
148 -3.9382 1.00000
149 -3.8527 1.00000
150 -3.8266 1.00000
151 -3.8260 1.00000
152 -3.8245 1.00000
153 -3.8229 1.00000
154 -3.8122 1.00000
155 -3.7566 1.00000
156 -3.7485 1.00000
157 -3.7439 1.00000
158 -3.7413 1.00000
159 -3.5857 1.00000
160 -3.5738 1.00000
161 -3.5722 1.00000
162 -3.5703 1.00000
163 -3.5661 1.00000
164 -3.5586 1.00000
165 -3.5098 1.00000
166 -3.4710 1.00000
167 -3.4679 1.00000
168 -3.4584 1.00000
169 -3.4572 1.00000
170 -3.4543 1.00000
171 -3.4476 1.00000
172 -3.4267 1.00000
173 -3.4031 1.00000
174 -3.3956 1.00000
175 -3.3938 1.00000
176 -3.3896 1.00000
177 -3.3881 1.00000
178 -3.3839 1.00000
179 -3.3824 1.00000
180 -3.3815 1.00000
181 -3.3780 1.00000
182 -3.3773 1.00000
183 -3.3748 1.00000
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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) -37.82846
E6 (eV) : -20.0131
E8 (eV) : -17.8153
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389855.38948388872.46077************ -483.52411 -122.89712 115.42918
Hartree399962.35682399221.47634************ -322.26897 -99.02862 109.94370
E(xc) -2988.58220 -2989.62024 -3007.40117 -0.73037 -0.11507 -0.05264
Local ************************807598.93069 793.99524 221.73067 -228.10718
n-local 309.74439 310.37657 247.87472 1.31981 0.78570 0.57910
augment 3335.28567 3336.41864 3449.26853 0.39465 -1.04434 -0.15357
Kinetic 9848.84919 9853.13421 10156.71054 13.38452 0.11187 2.64375
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.78209 -39.70490 -26.81541 0.03434 0.00289 -0.02456
-------------------------------------------------------------------------------------
Total -71.31850 -68.66874 -2.09958 2.60512 -0.45402 0.25777
in kB -36.94705 -35.57432 -1.08770 1.34960 -0.23521 0.13354
external pressure = -24.54 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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00645 6.36632 0.03417 -0.007325 0.008568 -0.040872
9.62018 8.76626 0.03139 0.000996 0.000451 -0.046143
8.23457 6.36550 0.03586 0.006574 0.011847 -0.031878
6.84819 8.76701 0.03462 0.012696 0.002320 -0.052661
12.39215 3.96480 0.03543 0.002740 -0.000426 -0.032687
11.00578 1.56482 0.03531 0.009546 0.007707 -0.040585
9.62076 3.96526 0.03461 0.000030 0.008192 -0.054611
2.68989 1.56536 0.03410 0.005716 0.012334 -0.045265
15.16409 8.76632 0.03861 -0.000257 0.010363 -0.056085
13.77863 6.36637 0.03713 -0.022042 -0.000968 -0.067024
12.39239 8.76626 0.03527 -0.016164 0.000946 -0.050395
5.46155 6.36648 0.03773 0.020152 -0.006758 -0.063259
8.23501 1.56411 0.03543 -0.003661 0.007465 -0.049928
6.84872 3.96542 0.03596 0.002197 0.003098 -0.029030
5.46357 1.56551 0.03579 -0.010999 -0.001627 -0.032329
4.07661 3.96602 0.03584 0.000361 -0.010741 -0.047454
12.39326 7.16400 2.32383 -0.033164 0.001924 -0.041137
11.00692 4.76488 2.32315 -0.000153 -0.006952 -0.039829
9.62030 7.16508 2.32549 0.001942 0.014881 -0.020520
13.78118 4.76570 2.32727 -0.004760 -0.025442 -0.041885
11.00556 9.56562 2.32348 -0.011440 -0.010676 -0.027392
4.07756 2.36771 2.32706 0.013337 -0.016963 -0.026739
8.23499 9.56630 2.32173 0.018064 0.010186 -0.073124
12.39552 2.36711 2.32851 0.032254 -0.000034 -0.019161
8.23244 4.76556 2.32540 -0.006871 0.012626 -0.024074
6.84671 7.16361 2.32541 0.017841 -0.006511 -0.002613
5.46079 4.76579 2.32904 0.010601 -0.020057 -0.040099
15.16388 7.16145 2.32529 0.014264 -0.008959 -0.009840
9.62042 2.36491 2.32343 0.011103 -0.009808 -0.034488
13.77834 9.56464 2.32403 -0.012167 0.009866 -0.010328
6.84634 2.36633 2.32668 -0.023792 -0.009790 -0.039010
16.54980 9.56220 2.32574 0.011660 -0.022074 0.013681
5.46273 3.16123 4.58283 0.036372 0.002826 0.085079
4.07790 5.55874 4.57741 -0.013015 0.008136 0.022052
2.69883 3.16181 4.58408 -0.022572 -0.021689 0.089129
12.38981 5.55643 4.56840 -0.026523 -0.003410 0.097245
6.85255 0.76109 4.57179 0.010022 0.000703 0.129150
11.00590 7.95839 4.57185 -0.004187 0.001733 0.080464
4.07617 0.75710 4.57124 0.008048 -0.010476 0.067964
13.77804 7.96138 4.56681 0.001601 0.028604 0.111883
9.61914 5.55394 4.57473 0.005111 -0.005413 0.122902
8.23704 3.15836 4.56766 0.012151 -0.019791 0.161916
6.84879 5.55746 4.58189 0.030316 -0.016021 0.046760
11.00510 3.15730 4.57209 -0.005758 0.011771 0.129888
8.23348 7.96109 4.57064 0.005185 0.004004 0.069463
1.30209 0.75975 4.56854 0.001749 -0.003205 0.094408
5.46203 7.95513 4.57877 0.015108 0.010373 0.098322
9.61943 0.76180 4.57294 -0.010173 -0.008123 0.132445
6.87003 3.93486 6.87687 -0.053658 -0.027489 -0.075964
5.46220 1.53749 6.86729 0.003837 0.033240 0.025079
4.06359 3.94303 6.87918 0.000809 0.059124 -0.140077
8.23683 1.55176 6.89630 0.006957 0.000141 0.075825
5.46883 6.37003 6.86461 -0.000891 -0.063136 -0.192708
15.15799 8.76034 6.87175 -0.009020 0.005984 0.018261
13.75625 6.36231 6.85453 0.002289 0.015744 -0.097486
12.38837 8.75231 6.87221 0.008311 0.030122 -0.018849
2.68610 1.54041 6.86851 0.005831 0.010313 0.025874
12.38228 3.94935 6.87092 -0.018432 0.013767 0.011852
11.00674 1.54912 6.87449 -0.015916 0.010913 -0.023728
9.62218 3.94673 6.89564 -0.004567 -0.019407 0.092564
9.62012 8.74790 6.87376 -0.004949 0.001513 -0.017491
8.24711 6.35599 6.88156 0.011585 -0.062887 0.243577
6.85412 8.75642 6.87087 0.013003 0.008477 0.009003
11.00354 6.35112 6.87634 -0.013519 -0.014646 -0.028423
8.21573 3.36885 9.28562 0.489153 1.444365 1.123532
8.11003 5.50965 8.91502 -0.661324 -1.134400 1.744549
5.55422 4.74539 9.44003 0.009068 0.023791 0.164827
4.79790 6.04751 9.39795 -0.233830 0.896448 0.343287
7.54553 4.88694 9.67025 1.276817 0.390145 -3.820509
4.69812 5.12994 9.13265 -0.077185 -0.790308 -0.285581
8.95381 3.53357 10.93369 -3.639574 -0.137948 -0.283914
6.15553 4.94005 11.33176 0.982194 -2.220938 1.569482
7.62031 4.48352 11.39147 1.840299 1.582062 -0.825289
-----------------------------------------------------------------------------------
total drift: -0.000249 -0.000051 -0.001531
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -449.7769195968 eV
energy without entropy= -449.7752831865 energy(sigma->0) = -449.77637413
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.376 0.215 7.202 7.792
2 0.375 0.214 7.202 7.792
3 0.375 0.215 7.202 7.792
4 0.375 0.215 7.203 7.793
5 0.375 0.215 7.203 7.792
6 0.376 0.214 7.204 7.794
7 0.376 0.214 7.203 7.793
8 0.375 0.214 7.203 7.792
9 0.376 0.215 7.202 7.794
10 0.375 0.215 7.203 7.793
11 0.376 0.215 7.202 7.792
12 0.376 0.215 7.202 7.793
13 0.376 0.215 7.203 7.793
14 0.375 0.214 7.202 7.792
15 0.375 0.215 7.202 7.792
16 0.376 0.215 7.202 7.792
17 0.367 0.276 7.197 7.839
18 0.366 0.275 7.198 7.839
19 0.366 0.275 7.198 7.838
20 0.366 0.275 7.199 7.841
21 0.366 0.275 7.198 7.839
22 0.366 0.275 7.198 7.839
23 0.366 0.274 7.199 7.840
24 0.366 0.275 7.197 7.838
25 0.366 0.275 7.198 7.839
26 0.366 0.275 7.198 7.839
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.199 7.841
29 0.366 0.275 7.196 7.838
30 0.367 0.276 7.197 7.839
31 0.366 0.275 7.198 7.839
32 0.366 0.275 7.196 7.838
33 0.365 0.274 7.196 7.835
34 0.366 0.274 7.201 7.840
35 0.366 0.276 7.192 7.834
36 0.366 0.275 7.198 7.838
37 0.365 0.273 7.198 7.837
38 0.366 0.273 7.198 7.836
39 0.366 0.274 7.198 7.837
40 0.366 0.275 7.198 7.838
41 0.366 0.273 7.199 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.273 7.199 7.838
44 0.366 0.274 7.198 7.838
45 0.366 0.272 7.202 7.840
46 0.366 0.274 7.197 7.837
47 0.366 0.276 7.192 7.834
48 0.366 0.273 7.199 7.838
49 0.368 0.213 7.218 7.799
50 0.375 0.214 7.205 7.794
51 0.357 0.210 7.211 7.778
52 0.373 0.215 7.201 7.789
53 0.363 0.215 7.215 7.793
54 0.375 0.214 7.204 7.793
55 0.375 0.212 7.212 7.799
56 0.376 0.215 7.201 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.213 7.205 7.793
59 0.375 0.214 7.202 7.791
60 0.372 0.216 7.203 7.791
61 0.376 0.216 7.201 7.792
62 0.383 0.224 7.209 7.816
63 0.375 0.215 7.202 7.793
64 0.376 0.215 7.201 7.792
65 0.614 0.112 0.039 0.765
66 0.976 0.483 0.227 1.687
67 1.147 0.665 0.355 2.167
68 1.194 0.661 0.371 2.226
69 0.155 0.620 0.000 0.775
70 0.148 0.640 0.000 0.788
71 0.159 0.602 0.000 0.761
72 0.156 0.617 0.000 0.774
73 0.537 0.637 0.083 1.257
--------------------------------------------------
tot 28.78 20.69 461.93 511.40
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): 6468.564
User time (sec): 4996.594
System time (sec): 1471.971
Elapsed time (sec): 6483.320
Maximum memory used (kb): 216184.
Average memory used (kb): N/A
Minor page faults: 228240
Major page faults: 0
Voluntary context switches: 3674