iterations/neb0_image02_iter2_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 2024.09.16 11:30:06
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.663 0.664 0.001- 11 2.77 10 2.77 3 2.77 2 2.77 7 2.77 5 2.77 17 2.77 18 2.77
19 2.77
2 0.413 0.914 0.001- 4 2.77 3 2.77 1 2.77 11 2.77 8 2.77 15 2.77 21 2.77 23 2.77
19 2.77
3 0.413 0.664 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 19 2.77 25 2.77
26 2.77
4 0.163 0.914 0.001- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.77 32 2.77
26 2.77
5 0.913 0.414 0.001- 6 2.77 8 2.77 7 2.77 16 2.77 1 2.77 10 2.77 18 2.77 24 2.77
20 2.77
6 0.913 0.164 0.001- 9 2.77 5 2.77 8 2.77 13 2.77 4 2.77 7 2.77 29 2.77 32 2.77
24 2.77
7 0.663 0.414 0.001- 5 2.77 14 2.77 3 2.77 6 2.77 1 2.77 13 2.77 18 2.77 29 2.77
25 2.77
8 0.163 0.164 0.001- 4 2.77 6 2.77 5 2.77 2 2.77 16 2.77 15 2.77 23 2.77 24 2.77
22 2.77
9 0.913 0.914 0.001- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.77 30 2.77
28 2.77
10 0.913 0.664 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 28 2.77 17 2.77
20 2.77
11 0.663 0.914 0.001- 10 2.77 1 2.77 15 2.77 13 2.77 2 2.77 9 2.77 30 2.77 21 2.77
17 2.77
12 0.163 0.664 0.001- 10 2.77 16 2.77 9 2.77 3 2.77 14 2.77 4 2.77 26 2.77 28 2.77
27 2.77
13 0.663 0.164 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 14 2.77 7 2.77 29 2.77 30 2.77
31 2.77
14 0.413 0.414 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 12 2.77 16 2.77 25 2.77 31 2.77
27 2.77
15 0.413 0.164 0.001- 11 2.77 13 2.77 14 2.77 2 2.77 16 2.77 8 2.77 31 2.77 21 2.77
22 2.77
16 0.163 0.414 0.001- 12 2.77 5 2.77 15 2.77 8 2.77 10 2.77 14 2.77 22 2.77 27 2.77
20 2.77
17 0.746 0.747 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 20 2.77 21 2.77
30 2.77 1 2.77 10 2.77 11 2.77
18 0.746 0.497 0.079- 36 2.76 41 2.77 44 2.77 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77
20 2.77 7 2.77 5 2.77 1 2.77
19 0.496 0.747 0.079- 38 2.77 45 2.77 21 2.77 17 2.77 18 2.77 23 2.77 25 2.77 26 2.77
3 2.77 1 2.77 2 2.77 41 2.77
20 0.996 0.497 0.079- 36 2.77 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.77
5 2.77 10 2.77 35 2.78 34 2.78
21 0.496 0.997 0.079- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 30 2.77 17 2.77 31 2.77
22 2.77 2 2.77 15 2.77 11 2.77
22 0.246 0.247 0.079- 39 2.77 27 2.77 24 2.77 20 2.77 31 2.77 23 2.77 21 2.77 16 2.77
8 2.77 15 2.77 35 2.77 33 2.78
23 0.246 0.997 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 26 2.77
22 2.77 4 2.77 2 2.77 8 2.77
24 0.996 0.247 0.079- 44 2.76 46 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77
5 2.77 8 2.77 6 2.77 35 2.78
25 0.496 0.497 0.079- 41 2.77 42 2.77 26 2.77 31 2.77 19 2.77 27 2.77 29 2.77 18 2.77
14 2.77 3 2.77 7 2.77 43 2.77
26 0.246 0.747 0.079- 45 2.76 47 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77
12 2.77 3 2.77 4 2.77 43 2.78
27 0.246 0.497 0.079- 20 2.77 28 2.77 22 2.77 31 2.77 26 2.77 25 2.77 16 2.77 12 2.77
14 2.77 43 2.77 34 2.78 33 2.78
28 0.996 0.747 0.079- 40 2.76 47 2.77 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77
10 2.77 12 2.77 9 2.77 34 2.79
29 0.746 0.247 0.079- 42 2.76 44 2.76 48 2.77 30 2.77 18 2.77 25 2.77 32 2.77 31 2.77
24 2.77 13 2.77 6 2.77 7 2.77
30 0.746 0.997 0.079- 37 2.76 40 2.77 48 2.77 32 2.77 29 2.77 21 2.77 17 2.77 31 2.77
28 2.77 11 2.77 9 2.77 13 2.77
31 0.496 0.247 0.079- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77
15 2.77 14 2.77 13 2.77 33 2.78
32 0.996 0.997 0.079- 46 2.76 48 2.77 26 2.77 30 2.77 23 2.77 28 2.77 29 2.77 24 2.77
9 2.77 4 2.77 6 2.77 47 2.77
33 0.329 0.330 0.157- 35 2.76 34 2.76 43 2.77 39 2.77 37 2.78 22 2.78 42 2.78 31 2.78
27 2.78 49 2.79 50 2.80 51 2.82
34 0.080 0.580 0.158- 33 2.76 35 2.76 43 2.77 47 2.77 40 2.78 36 2.78 27 2.78 20 2.78
28 2.79 55 2.79 53 2.80 51 2.82
35 0.080 0.330 0.157- 33 2.76 34 2.76 36 2.77 39 2.77 22 2.77 44 2.78 46 2.78 20 2.78
24 2.78 58 2.80 57 2.80 51 2.81
36 0.830 0.580 0.157- 18 2.76 20 2.77 41 2.77 17 2.77 38 2.77 35 2.77 44 2.77 40 2.78
34 2.78 55 2.79 58 2.81 64 2.81
37 0.580 0.080 0.157- 30 2.76 21 2.77 31 2.77 42 2.77 48 2.77 40 2.77 38 2.78 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.580 0.830 0.157- 17 2.76 19 2.77 36 2.77 21 2.77 39 2.77 40 2.77 45 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.330 0.080 0.157- 23 2.76 21 2.76 45 2.77 22 2.77 38 2.77 35 2.77 46 2.77 33 2.77
37 2.78 50 2.80 57 2.80 61 2.81
40 0.830 0.830 0.157- 28 2.76 17 2.76 30 2.77 47 2.77 37 2.77 38 2.77 48 2.77 36 2.78
34 2.78 55 2.80 54 2.80 56 2.81
41 0.580 0.580 0.157- 25 2.77 18 2.77 42 2.77 36 2.77 43 2.77 44 2.77 19 2.77 45 2.77
38 2.77 62 2.80 64 2.81 60 2.81
42 0.580 0.330 0.157- 29 2.76 31 2.76 25 2.77 41 2.77 37 2.77 48 2.77 44 2.77 43 2.78
33 2.78 49 2.78 60 2.81 52 2.82
43 0.329 0.580 0.157- 34 2.77 45 2.77 47 2.77 41 2.77 27 2.77 33 2.77 25 2.77 26 2.78
42 2.78 49 2.80 53 2.80 62 2.81
44 0.830 0.330 0.157- 24 2.76 29 2.76 46 2.77 48 2.77 18 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.80 60 2.81 59 2.81
45 0.330 0.830 0.157- 26 2.76 19 2.77 43 2.77 39 2.77 23 2.77 47 2.77 38 2.77 41 2.77
46 2.77 63 2.80 61 2.80 62 2.82
46 0.079 0.080 0.157- 32 2.76 23 2.76 24 2.77 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.80 59 2.81 63 2.81
47 0.079 0.830 0.157- 28 2.77 26 2.77 40 2.77 43 2.77 34 2.77 48 2.77 45 2.77 32 2.77
46 2.77 54 2.80 53 2.80 63 2.81
48 0.830 0.080 0.157- 32 2.77 30 2.77 46 2.77 44 2.77 42 2.77 37 2.77 29 2.77 47 2.77
40 2.77 54 2.80 59 2.80 52 2.80
49 0.416 0.412 0.236- 60 2.76 52 2.76 62 2.78 42 2.78 50 2.79 33 2.79 43 2.80 51 2.80
53 2.80
50 0.415 0.161 0.236- 56 2.75 61 2.76 52 2.77 57 2.78 51 2.78 49 2.79 37 2.79 39 2.80
33 2.80
51 0.163 0.411 0.237- 57 2.77 58 2.78 50 2.78 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82
34 2.82
52 0.664 0.162 0.236- 54 2.76 49 2.76 59 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.163 0.664 0.236- 68 2.75 63 2.76 54 2.77 62 2.78 55 2.79 34 2.80 51 2.80 49 2.80
43 2.80 47 2.80
54 0.912 0.913 0.236- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 48 2.80 40 2.80
47 2.80
55 0.911 0.664 0.236- 56 2.75 64 2.76 54 2.78 58 2.78 36 2.79 53 2.79 34 2.79 51 2.80
40 2.80
56 0.663 0.912 0.236- 50 2.75 55 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.164 0.161 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.79 46 2.80 39 2.80
35 2.80
58 0.912 0.412 0.236- 60 2.75 59 2.76 64 2.77 51 2.78 55 2.78 57 2.79 44 2.80 35 2.80
36 2.81
59 0.913 0.162 0.236- 58 2.76 57 2.77 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.664 0.412 0.236- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 41 2.81
42 2.81
61 0.414 0.912 0.236- 62 2.76 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.414 0.663 0.237- 66 2.63 64 2.76 61 2.76 60 2.77 63 2.78 49 2.78 53 2.78 41 2.80
43 2.81 45 2.82
63 0.164 0.913 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.81
46 2.81
64 0.663 0.663 0.236- 62 2.76 55 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.81 36 2.81
38 2.81
65 0.543 0.345 0.323- 66 1.93
66 0.426 0.544 0.316- 69 0.92 65 1.93 67 2.41 62 2.63
67 0.248 0.482 0.324- 70 0.89 68 1.38 66 2.41
68 0.115 0.594 0.322- 70 0.86 67 1.38 53 2.75
69 0.423 0.496 0.341- 66 0.92
70 0.162 0.507 0.315- 68 0.86 67 0.89
71 0.575 0.416 0.382-
72 0.316 0.537 0.394- 73 1.22
73 0.442 0.459 0.391- 72 1.22
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.662617530 0.663929900 0.001237900
0.412617350 0.913928990 0.001237300
0.412618330 0.663929200 0.001238290
0.162617770 0.913930680 0.001236630
0.912617840 0.413927820 0.001237780
0.912617760 0.163928960 0.001237080
0.662618130 0.413929230 0.001237060
0.162616750 0.163928800 0.001237360
0.912617150 0.913930830 0.001237800
0.912616820 0.663930100 0.001237800
0.662617560 0.913928960 0.001237580
0.162617340 0.663929440 0.001237980
0.662619130 0.163928140 0.001237340
0.412618860 0.413928930 0.001238000
0.412618500 0.163928780 0.001238020
0.162617730 0.413929040 0.001237540
0.745950400 0.747257470 0.079150340
0.745950030 0.497259860 0.079149660
0.495950380 0.747259040 0.079151500
0.995954770 0.497259890 0.079153130
0.495949030 0.997258450 0.079150230
0.245947710 0.247264390 0.079152220
0.245951200 0.997259540 0.079149170
0.995953340 0.247264850 0.079152650
0.495946990 0.497260330 0.079150940
0.245949070 0.747258100 0.079151130
0.245946030 0.497258990 0.079153800
0.995953310 0.747251980 0.079151760
0.745949360 0.247259210 0.079149860
0.745949730 0.997259180 0.079150340
0.495943140 0.247262650 0.079151840
0.995950930 0.997255700 0.079150580
0.329181130 0.330231430 0.157347400
0.080055790 0.579674100 0.157520160
0.080016340 0.330348790 0.157355230
0.829553280 0.579806770 0.156829090
0.579851540 0.080107820 0.156770920
0.579728820 0.829856300 0.156853310
0.329644750 0.079749690 0.156821560
0.829649500 0.830083540 0.156732300
0.579697530 0.579682140 0.156904960
0.579862290 0.329864890 0.156724550
0.329416200 0.580263420 0.157150600
0.829866070 0.329684640 0.156776110
0.329545240 0.829908900 0.156860550
0.079315540 0.080091010 0.156701830
0.079496720 0.829875960 0.156912050
0.829671690 0.080114460 0.156892230
0.415722280 0.411591270 0.235672350
0.414744340 0.160545710 0.235909710
0.163298990 0.411320970 0.237256120
0.663899060 0.161947440 0.236351530
0.162761270 0.664261170 0.236381280
0.912427970 0.913423550 0.236046840
0.911195440 0.663654090 0.235854990
0.663247660 0.912460830 0.236160050
0.163568790 0.160940920 0.235957170
0.912072130 0.412438650 0.236049650
0.913432170 0.162416210 0.236263570
0.664150360 0.412328500 0.236409020
0.413671000 0.912009920 0.236188330
0.414478400 0.662821270 0.236501150
0.163624910 0.912949420 0.236087630
0.663171050 0.662528210 0.236283050
0.542822040 0.345355350 0.322928790
0.426031720 0.544357620 0.316164670
0.247899950 0.481768160 0.323804320
0.114624760 0.593919550 0.322374650
0.422792900 0.495790040 0.341417870
0.162063980 0.507485360 0.314736750
0.574872720 0.415879380 0.382355790
0.316010550 0.536615380 0.393976280
0.441947380 0.459149110 0.391276340
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66261753 0.66392990 0.00123790
0.41261735 0.91392899 0.00123730
0.41261833 0.66392920 0.00123829
0.16261777 0.91393068 0.00123663
0.91261784 0.41392782 0.00123778
0.91261776 0.16392896 0.00123708
0.66261813 0.41392923 0.00123706
0.16261675 0.16392880 0.00123736
0.91261715 0.91393083 0.00123780
0.91261682 0.66393010 0.00123780
0.66261756 0.91392896 0.00123758
0.16261734 0.66392944 0.00123798
0.66261913 0.16392814 0.00123734
0.41261886 0.41392893 0.00123800
0.41261850 0.16392878 0.00123802
0.16261773 0.41392904 0.00123754
0.74595040 0.74725747 0.07915034
0.74595003 0.49725986 0.07914966
0.49595038 0.74725904 0.07915150
0.99595477 0.49725989 0.07915313
0.49594903 0.99725845 0.07915023
0.24594771 0.24726439 0.07915222
0.24595120 0.99725954 0.07914917
0.99595334 0.24726485 0.07915265
0.49594699 0.49726033 0.07915094
0.24594907 0.74725810 0.07915113
0.24594603 0.49725899 0.07915380
0.99595331 0.74725198 0.07915176
0.74594936 0.24725921 0.07914986
0.74594973 0.99725918 0.07915034
0.49594314 0.24726265 0.07915184
0.99595093 0.99725570 0.07915058
0.32918113 0.33023143 0.15734740
0.08005579 0.57967410 0.15752016
0.08001634 0.33034879 0.15735523
0.82955328 0.57980677 0.15682909
0.57985154 0.08010782 0.15677092
0.57972882 0.82985630 0.15685331
0.32964475 0.07974969 0.15682156
0.82964950 0.83008354 0.15673230
0.57969753 0.57968214 0.15690496
0.57986229 0.32986489 0.15672455
0.32941620 0.58026342 0.15715060
0.82986607 0.32968464 0.15677611
0.32954524 0.82990890 0.15686055
0.07931554 0.08009101 0.15670183
0.07949672 0.82987596 0.15691205
0.82967169 0.08011446 0.15689223
0.41572228 0.41159127 0.23567235
0.41474434 0.16054571 0.23590971
0.16329899 0.41132097 0.23725612
0.66389906 0.16194744 0.23635153
0.16276127 0.66426117 0.23638128
0.91242797 0.91342355 0.23604684
0.91119544 0.66365409 0.23585499
0.66324766 0.91246083 0.23616005
0.16356879 0.16094092 0.23595717
0.91207213 0.41243865 0.23604965
0.91343217 0.16241621 0.23626357
0.66415036 0.41232850 0.23640902
0.41367100 0.91200992 0.23618833
0.41447840 0.66282127 0.23650115
0.16362491 0.91294942 0.23608763
0.66317105 0.66252821 0.23628305
0.54282204 0.34535535 0.32292879
0.42603172 0.54435762 0.31616467
0.24789995 0.48176816 0.32380432
0.11462476 0.59391955 0.32237465
0.42279290 0.49579004 0.34141787
0.16206398 0.50748536 0.31473675
0.57487272 0.41587938 0.38235579
0.31601055 0.53661538 0.39397628
0.44194738 0.45914911 0.39127634
position of ions in cartesian coordinates (Angst):
11.02683561 6.37474721 0.03596398
9.64096610 8.77512261 0.03594655
8.25511578 6.37474049 0.03597531
6.86925531 8.77513884 0.03592708
12.41268999 3.97434310 0.03596049
11.02683307 1.57396990 0.03594016
9.64097620 3.97435664 0.03593958
2.71164653 1.57396837 0.03594829
15.18442372 8.77514028 0.03596107
13.79855366 6.37474913 0.03596107
12.41269308 8.77512232 0.03595468
5.48338132 6.37474279 0.03596630
8.25511890 1.57396203 0.03594771
6.86925781 3.97435375 0.03596689
5.48339064 1.57396817 0.03596747
4.09752108 3.97435481 0.03595352
12.41266091 7.17481992 2.29950824
11.02680771 4.77445873 2.29948849
9.64094458 7.17483499 2.29954194
13.79858525 4.77445901 2.29958930
11.02678868 9.57521347 2.29950505
4.09749512 2.37411808 2.29956286
8.25509397 9.57522393 2.29947425
12.41273454 2.37412250 2.29957536
8.25505179 4.77446324 2.29952568
6.86920002 7.17482597 2.29953120
5.48330891 4.77445037 2.29960877
15.18438756 7.17476721 2.29954950
9.64093433 2.37406834 2.29949430
13.79852531 9.57522048 2.29950824
6.86915962 2.37410137 2.29955182
16.57024414 9.57518706 2.29951522
5.48021925 3.17072915 4.57132141
4.10096452 5.56576206 4.57634050
2.71840490 3.17185598 4.57154889
12.41130314 5.56703590 4.55626325
6.87282926 0.76915816 4.55457327
11.02766143 7.96789560 4.55696690
4.09682651 0.76571956 4.55604449
13.79976653 7.97007746 4.55345127
9.64048673 5.56583926 4.55846746
8.25746412 3.16720980 4.55322611
6.86886513 5.57142044 4.56560389
11.02823164 3.16547912 4.55472405
8.25419287 7.96840064 4.55717724
1.32334386 0.76899676 4.55256604
5.48174751 7.96808437 4.55867344
9.64259691 0.76922192 4.55809762
6.89070642 3.95190863 6.84685008
5.48820574 1.54148550 6.85374596
4.09061643 3.94931333 6.89286242
8.25832944 1.55494427 6.86658190
5.48681598 6.37792791 6.86744621
15.17951422 8.77026961 6.85772992
13.78126492 6.37209901 6.85215621
12.41154043 8.76102602 6.86101894
2.70563854 1.54528013 6.85512479
12.39838462 3.96004478 6.85781155
11.02747650 1.55944518 6.86402645
9.64909031 3.95898717 6.86825212
9.64200954 8.75669659 6.86184054
8.26959644 6.36410266 6.87092872
6.87498180 8.76571723 6.85891497
11.02520223 6.36128883 6.86459239
7.93267318 3.31594202 9.38186008
7.74098968 5.22666959 9.18534608
5.41909919 4.62571460 9.40729633
4.56319614 5.70254027 9.36576097
7.43584929 4.76034620 9.91901244
4.61000643 4.87263924 9.14386156
8.67896224 3.99308107 11.10835773
6.47827734 5.15233219 11.44596099
7.44509594 4.40853697 11.36752122
--------------------------------------------------------------------------------------------------------
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 4661 (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 : 9024
total energy-change (2. order) : 0.4273047E+04 (-0.2542294E+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 239,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14467.914422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004089 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635997
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -404236.48052843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.61002785
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00031905
eigenvalues EBANDS = 2445.42601363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4273.04737099 eV
energy without entropy = 4273.04705195 energy(sigma->0) = 4273.04726465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4363059E+04 (-0.3964436E+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 239,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14467.914422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004089 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635997
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -404236.48052843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.61002785
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00044142
eigenvalues EBANDS = -1917.63319984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01172010 eV
energy without entropy = -90.01216153 energy(sigma->0) = -90.01186725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3277813E+03 (-0.3057808E+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 239,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14467.914422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004089 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635997
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -404236.48052843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.61002785
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01232174
eigenvalues EBANDS = -2245.42639087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79303081 eV
energy without entropy = -417.80535256 energy(sigma->0) = -417.79713806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8487089E+01 (-0.8394508E+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 239,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14467.914422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004089 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635997
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -404236.48052843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.61002785
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01384139
eigenvalues EBANDS = -2253.91499931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.28011961 eV
energy without entropy = -426.29396099 energy(sigma->0) = -426.28473340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.2881327E+00 (-0.2873697E+00)
number of electron 674.0000013 magnetization 69.8747148
augmentation part 188.6157665 magnetization 53.7258922
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14467.914422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11570E+02 rms(broyden)= 0.11569E+02
rms(prec ) = 0.11637E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635997
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -404236.48052843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.61002785
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01397501
eigenvalues EBANDS = -2254.20326562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.56825230 eV
energy without entropy = -426.58222730 energy(sigma->0) = -426.57291063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9691
total energy-change (2. order) : 0.4594293E+02 (-0.1071565E+02)
number of electron 674.0000014 magnetization 67.0649247
augmentation part 200.2589360 magnetization 51.7433743
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 1.012541 electrons x Angstroem
Tr[quadrupol] -14455.551740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029993 eV
added-field ion interaction 14.700861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81694E+01 rms(broyden)= 0.81683E+01
rms(prec ) = 0.89541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9227
0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.32313827
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403427.94355114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 383.03826531
PAW double counting = 53340.96206974 -51633.58663616
entropy T*S EENTRO = -0.01176703
eigenvalues EBANDS = -2949.39009483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.62532061 eV
energy without entropy = -380.61355358 energy(sigma->0) = -380.62139827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13010
total energy-change (2. order) :-0.7619977E+03 (-0.8477954E+02)
number of electron 674.0000012 magnetization 65.3244186
augmentation part 177.4589113 magnetization 55.3844352
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -9.394067 electrons x Angstroem
Tr[quadrupol] -14460.950468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2.581697 eV
added-field ion interaction -444.701083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17715E+02 rms(broyden)= 0.17715E+02
rms(prec ) = 0.24314E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5996
1.0740 0.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 906.36949118
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -404376.60252914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.48293175
PAW double counting = 58253.78231812 -56577.94253723
entropy T*S EENTRO = 0.00608280
eigenvalues EBANDS = -2259.70202235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1142.62300964 eV
energy without entropy = -1142.62909244 energy(sigma->0) = -1142.62503724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9955
total energy-change (2. order) : 0.6099919E+03 (-0.1520950E+02)
number of electron 674.0000013 magnetization 62.3772089
augmentation part 192.4826828 magnetization 49.3387320
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.928354 electrons x Angstroem
Tr[quadrupol] -14468.442123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025213 eV
added-field ion interaction 32.867504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10567E+02 rms(broyden)= 0.10567E+02
rms(prec ) = 0.11942E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6405
1.4524 0.2812 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.49456150
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -404120.96542572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20747774
PAW double counting = 60946.85269816 -59297.72799128
entropy T*S EENTRO = 0.00101039
eigenvalues EBANDS = -2359.47673967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -532.63115365 eV
energy without entropy = -532.63216404 energy(sigma->0) = -532.63149045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10138
total energy-change (2. order) : 0.6921013E+02 (-0.9114342E+01)
number of electron 674.0000014 magnetization 59.8411330
augmentation part 198.3061839 magnetization 47.3213845
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.486289 electrons x Angstroem
Tr[quadrupol] -14443.701212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.064626 eV
added-field ion interaction -43.751636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80537E+01 rms(broyden)= 0.80534E+01
rms(prec ) = 0.11337E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7300
1.7738 0.6540 0.3670 0.1250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.83600895
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403290.60346719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.65693768
PAW double counting = 64890.16526464 -63273.98134299
entropy T*S EENTRO = -0.01988143
eigenvalues EBANDS = -3016.45780004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.42102515 eV
energy without entropy = -463.40114372 energy(sigma->0) = -463.41439801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10380
total energy-change (2. order) : 0.7957335E+02 (-0.5755709E+01)
number of electron 674.0000014 magnetization 58.4594660
augmentation part 198.7472570 magnetization 44.4450712
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -3.835318 electrons x Angstroem
Tr[quadrupol] -14492.582828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.430329 eV
added-field ion interaction -170.115100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43144E+01 rms(broyden)= 0.43143E+01
rms(prec ) = 0.62511E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6860
1.7478 0.6277 0.6277 0.2975 0.1295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1183.10684206
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -404392.66223057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.48206630
PAW double counting = 66008.18363938 -64387.05833182
entropy T*S EENTRO = -0.02293999
eigenvalues EBANDS = -1713.85997830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.84767771 eV
energy without entropy = -383.82473772 energy(sigma->0) = -383.84003104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10363
total energy-change (2. order) : 0.2388386E+02 (-0.2267669E+01)
number of electron 674.0000014 magnetization 56.6640517
augmentation part 200.6800444 magnetization 40.2344021
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -2.835767 electrons x Angstroem
Tr[quadrupol] -14497.038055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.235255 eV
added-field ion interaction -142.701811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32395E+01 rms(broyden)= 0.32389E+01
rms(prec ) = 0.34998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6993
2.1200 0.5945 0.5945 0.5012 0.1295 0.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1210.71520459
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -404371.91534969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 384.04962007
PAW double counting = 66234.28718549 -64612.10905496
entropy T*S EENTRO = 0.01621694
eigenvalues EBANDS = -1742.99089865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.96382097 eV
energy without entropy = -359.98003791 energy(sigma->0) = -359.96922662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10220
total energy-change (2. order) :-0.1244008E+01 (-0.8014459E+00)
number of electron 674.0000014 magnetization 55.6303288
augmentation part 201.9176276 magnetization 37.6913939
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -1.215659 electrons x Angstroem
Tr[quadrupol] -14492.263259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043234 eV
added-field ion interaction -61.174510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31183E+01 rms(broyden)= 0.31179E+01
rms(prec ) = 0.40468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6468
2.1465 0.5898 0.4927 0.4927 0.1291 0.3385 0.3385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.43452725
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -404218.43554849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.29748806
PAW double counting = 67343.11732939 -65729.45782557
entropy T*S EENTRO = 0.00732638
eigenvalues EBANDS = -1969.15438158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.20782932 eV
energy without entropy = -361.21515570 energy(sigma->0) = -361.21027145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10234
total energy-change (2. order) :-0.3586712E-01 (-0.3585967E+00)
number of electron 674.0000014 magnetization 54.7855862
augmentation part 201.4542347 magnetization 38.4594437
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.813486 electrons x Angstroem
Tr[quadrupol] -14487.661295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019360 eV
added-field ion interaction -31.227846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20304E+01 rms(broyden)= 0.20303E+01
rms(prec ) = 0.24568E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6369
2.0870 0.6310 0.6310 0.4986 0.4986 0.1292 0.3414 0.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.40506527
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -404148.31957103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.33009993
PAW double counting = 67446.74190729 -65834.44357861
entropy T*S EENTRO = -0.00921216
eigenvalues EBANDS = -2063.93166235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.24369645 eV
energy without entropy = -361.23448428 energy(sigma->0) = -361.24062572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10202
total energy-change (2. order) :-0.7264619E+00 (-0.1405022E+00)
number of electron 674.0000014 magnetization 53.5786267
augmentation part 201.2302529 magnetization 37.0107677
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.482978 electrons x Angstroem
Tr[quadrupol] -14483.085032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006824 eV
added-field ion interaction -15.658364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16224E+01 rms(broyden)= 0.16223E+01
rms(prec ) = 0.19374E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6506
2.0487 0.7861 0.7861 0.5693 0.5693 0.1292 0.3920 0.2872 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.98708304
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -404076.58241688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.57923609
PAW double counting = 67162.28424387 -65547.86385843
entropy T*S EENTRO = -0.00237641
eigenvalues EBANDS = -2152.35532484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.97015834 eV
energy without entropy = -361.96778192 energy(sigma->0) = -361.96936620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10347
total energy-change (2. order) :-0.1976002E+01 (-0.1077263E+00)
number of electron 674.0000014 magnetization 51.5433065
augmentation part 201.0799437 magnetization 35.2202044
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.135702 electrons x Angstroem
Tr[quadrupol] -14477.172616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000539 eV
added-field ion interaction -4.804409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12391E+01 rms(broyden)= 0.12391E+01
rms(prec ) = 0.13810E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6717
2.0485 1.0463 1.0463 0.5447 0.5447 0.1292 0.4275 0.3991 0.2975 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.84732325
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403969.60871967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97183774
PAW double counting = 66995.60843700 -65379.81042851
entropy T*S EENTRO = 0.00347870
eigenvalues EBANDS = -2270.94134442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.94616069 eV
energy without entropy = -363.94963939 energy(sigma->0) = -363.94732026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11037
total energy-change (2. order) :-0.5616958E+01 (-0.1686345E+00)
number of electron 674.0000014 magnetization 49.4405577
augmentation part 201.0496817 magnetization 33.7583906
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.255903 electrons x Angstroem
Tr[quadrupol] -14468.312866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001916 eV
added-field ion interaction 15.168151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14301E+01 rms(broyden)= 0.14300E+01
rms(prec ) = 0.16349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6743
1.9465 1.2215 1.2215 0.5548 0.5548 0.5057 0.5057 0.1292 0.2822 0.2822
0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.81850656
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403814.70181697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.63871798
PAW double counting = 66999.90852295 -65383.95621402
entropy T*S EENTRO = -0.01219274
eigenvalues EBANDS = -2447.24189808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.56311909 eV
energy without entropy = -369.55092636 energy(sigma->0) = -369.55905485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11378
total energy-change (2. order) :-0.5653083E+01 (-0.1845460E+00)
number of electron 674.0000014 magnetization 47.9732713
augmentation part 200.7603491 magnetization 32.6346654
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.402490 electrons x Angstroem
Tr[quadrupol] -14463.628901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004739 eV
added-field ion interaction 28.660299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17166E+01 rms(broyden)= 0.17165E+01
rms(prec ) = 0.21570E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6588
1.8750 1.1391 1.1391 0.6241 0.6241 0.6552 0.6552 0.1292 0.3072 0.3072
0.2541 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.30783029
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403735.12487478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.54727839
PAW double counting = 66964.03828918 -65346.85542415
entropy T*S EENTRO = -0.00817101
eigenvalues EBANDS = -2544.10438522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.21620207 eV
energy without entropy = -375.20803107 energy(sigma->0) = -375.21347840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10804
total energy-change (2. order) :-0.4209717E+00 (-0.1104569E+00)
number of electron 674.0000014 magnetization 46.3792876
augmentation part 200.8423596 magnetization 30.3741234
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.531523 electrons x Angstroem
Tr[quadrupol] -14463.937198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008265 eV
added-field ion interaction 36.262526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11059E+01 rms(broyden)= 0.11056E+01
rms(prec ) = 0.13432E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6856
1.8705 1.8705 1.0730 0.6927 0.6927 0.5475 0.5475 0.4396 0.1292 0.3138
0.3138 0.2374 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.90653188
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403748.40708681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.26268166
PAW double counting = 66901.91922903 -65282.76887165
entropy T*S EENTRO = -0.01118319
eigenvalues EBANDS = -2540.52172991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.63717377 eV
energy without entropy = -375.62599057 energy(sigma->0) = -375.63344604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11547
total energy-change (2. order) :-0.3572080E+01 (-0.1564118E+00)
number of electron 674.0000014 magnetization 44.4598098
augmentation part 200.7298553 magnetization 29.1450402
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.569296 electrons x Angstroem
Tr[quadrupol] -14463.681073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009481 eV
added-field ion interaction 38.839538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85763E+00 rms(broyden)= 0.85758E+00
rms(prec ) = 0.97624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
2.0417 2.0417 1.1578 0.7687 0.7687 0.5380 0.5380 0.5954 0.1292 0.3543
0.2989 0.2989 0.2433 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.48232759
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403749.50840068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22066581
PAW double counting = 66753.54808525 -65132.90407340
entropy T*S EENTRO = -0.00609061
eigenvalues EBANDS = -2544.02502303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.20925385 eV
energy without entropy = -379.20316324 energy(sigma->0) = -379.20722365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.1503218E+01 (-0.1159027E+00)
number of electron 674.0000014 magnetization 42.6634554
augmentation part 200.7510028 magnetization 27.8642750
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.739525 electrons x Angstroem
Tr[quadrupol] -14461.360671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015999 eV
added-field ion interaction 46.040306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85824E+00 rms(broyden)= 0.85822E+00
rms(prec ) = 0.10092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7128
2.0341 2.0341 1.1240 0.8829 0.8829 0.7308 0.5538 0.5538 0.1292 0.4042
0.3455 0.2964 0.2964 0.2352 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.67657761
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403714.95375032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.28893521
PAW double counting = 66680.74597081 -65060.05028931
entropy T*S EENTRO = -0.00833578
eigenvalues EBANDS = -2586.39483508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.71247162 eV
energy without entropy = -380.70413585 energy(sigma->0) = -380.70969303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11326
total energy-change (2. order) :-0.9246872E+00 (-0.1226048E+00)
number of electron 674.0000014 magnetization 40.8406859
augmentation part 200.7091042 magnetization 26.5884726
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.781754 electrons x Angstroem
Tr[quadrupol] -14460.635926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017879 eV
added-field ion interaction 46.336861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89927E+00 rms(broyden)= 0.89926E+00
rms(prec ) = 0.10808E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7146
2.1364 2.1364 0.9431 0.9431 0.9003 0.9003 0.5699 0.5699 0.4694 0.4694
0.1292 0.3040 0.3040 0.2476 0.1890 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.97125275
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403714.47135639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.67405121
PAW double counting = 66636.58129081 -65015.81181827
entropy T*S EENTRO = -0.00585500
eigenvalues EBANDS = -2587.55797916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.63715881 eV
energy without entropy = -381.63130382 energy(sigma->0) = -381.63520715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11508
total energy-change (2. order) :-0.1236390E+01 (-0.6322885E-01)
number of electron 674.0000014 magnetization 38.0394003
augmentation part 200.5615210 magnetization 24.3213234
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.664733 electrons x Angstroem
Tr[quadrupol] -14461.741976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012927 eV
added-field ion interaction 37.417404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76720E+00 rms(broyden)= 0.76719E+00
rms(prec ) = 0.91642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7436
2.3910 2.3910 1.1133 1.1133 0.7873 0.7873 0.5766 0.5766 0.6925 0.5358
0.1292 0.3057 0.3057 0.3048 0.2385 0.1876 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.05674841
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403752.49971825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.93713403
PAW double counting = 66556.56654685 -64935.10630257
entropy T*S EENTRO = -0.00968932
eigenvalues EBANDS = -2541.80152283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87354847 eV
energy without entropy = -382.86385914 energy(sigma->0) = -382.87031869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12438
total energy-change (2. order) :-0.2284334E+01 (-0.1135296E+00)
number of electron 674.0000014 magnetization 37.9323910
augmentation part 200.0688104 magnetization 25.9090763
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.409816 electrons x Angstroem
Tr[quadrupol] -14464.507178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004913 eV
added-field ion interaction 23.068269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10044E+01 rms(broyden)= 0.10037E+01
rms(prec ) = 0.10696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7144
2.3320 2.3320 1.1625 1.1625 0.7968 0.7968 0.5787 0.5787 0.7092 0.5691
0.3393 0.2898 0.2898 0.1292 0.2308 0.2145 0.1893 0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.71562648
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403822.55593208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.52982246
PAW double counting = 66413.92175492 -64791.30503602
entropy T*S EENTRO = -0.01546760
eigenvalues EBANDS = -2459.43190609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.15788271 eV
energy without entropy = -385.14241511 energy(sigma->0) = -385.15272684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10250
total energy-change (2. order) :-0.5682117E+00 (-0.8130469E-02)
number of electron 674.0000014 magnetization 34.7697358
augmentation part 200.1738777 magnetization 22.6012331
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.423991 electrons x Angstroem
Tr[quadrupol] -14464.728365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005259 eV
added-field ion interaction 23.866192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68769E+00 rms(broyden)= 0.68765E+00
rms(prec ) = 0.75095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7633
2.8498 2.4321 1.3126 1.3126 0.8102 0.8102 0.7354 0.7354 0.5735 0.5735
0.3871 0.3871 0.1292 0.2872 0.2872 0.2549 0.2410 0.1873 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.51320424
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403822.47519792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.02604685
PAW double counting = 66475.58742942 -64853.21010629
entropy T*S EENTRO = -0.01822814
eigenvalues EBANDS = -2460.13249775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.72609437 eV
energy without entropy = -385.70786623 energy(sigma->0) = -385.72001832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13053
total energy-change (2. order) :-0.3771348E+01 (-0.7533827E-01)
number of electron 674.0000014 magnetization 30.1051303
augmentation part 200.1213982 magnetization 18.9618074
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.240478 electrons x Angstroem
Tr[quadrupol] -14465.511138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001692 eV
added-field ion interaction 13.536361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76268E+00 rms(broyden)= 0.76267E+00
rms(prec ) = 0.93096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8332
4.3993 2.1744 1.4483 1.4483 0.8155 0.8155 0.7850 0.7850 0.5705 0.5705
0.4723 0.4723 0.1292 0.3495 0.2834 0.2834 0.2389 0.2389 0.1870 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.18694004
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403838.22315191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.28213226
PAW double counting = 66477.01584617 -64854.72997215
entropy T*S EENTRO = -0.02509421
eigenvalues EBANDS = -2434.98739828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.49744285 eV
energy without entropy = -389.47234865 energy(sigma->0) = -389.48907812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13893
total energy-change (2. order) :-0.2880149E+01 (-0.1293415E+00)
number of electron 674.0000014 magnetization 27.6352578
augmentation part 200.0322920 magnetization 18.2688580
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.001038 electrons x Angstroem
Tr[quadrupol] -14467.992104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.052248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74526E+00 rms(broyden)= 0.74524E+00
rms(prec ) = 0.88645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8357
4.8427 2.1342 1.5298 1.5298 0.8210 0.8210 0.8144 0.8144 0.5705 0.5705
0.4937 0.4937 0.3521 0.1292 0.2771 0.2771 0.2389 0.2389 0.2184 0.1873
0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70451862
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403881.74089110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.29505779
PAW double counting = 66426.87840236 -64804.17061455
entropy T*S EENTRO = -0.02620460
eigenvalues EBANDS = -2379.30111604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.37759229 eV
energy without entropy = -392.35138769 energy(sigma->0) = -392.36885742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12336
total energy-change (2. order) :-0.1744260E+01 (-0.3721233E-01)
number of electron 674.0000014 magnetization 25.5081432
augmentation part 200.1828586 magnetization 16.8156396
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.060641 electrons x Angstroem
Tr[quadrupol] -14469.332032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction -5.222692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55176E+00 rms(broyden)= 0.55144E+00
rms(prec ) = 0.63408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8156
4.9217 2.1447 1.5689 1.5689 0.8198 0.8198 0.8137 0.8137 0.5708 0.5708
0.5134 0.5134 0.3477 0.1292 0.2665 0.2665 0.2592 0.2592 0.2249 0.1941
0.1877 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.42947143
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403901.79543624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.87313140
PAW double counting = 66446.09616931 -64823.46336535
entropy T*S EENTRO = -0.02201312
eigenvalues EBANDS = -2354.22306509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.12185244 eV
energy without entropy = -394.09983932 energy(sigma->0) = -394.11451473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11614
total energy-change (2. order) :-0.2055586E+01 (-0.2295734E-01)
number of electron 674.0000014 magnetization 24.8173106
augmentation part 199.9749648 magnetization 17.4966072
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.241134 electrons x Angstroem
Tr[quadrupol] -14471.184835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001701 eV
added-field ion interaction -11.414946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63802E+00 rms(broyden)= 0.63783E+00
rms(prec ) = 0.73843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7867
4.9122 2.1377 1.5590 1.5590 0.8208 0.8208 0.8213 0.8213 0.5712 0.5712
0.5157 0.5157 0.1248 0.3495 0.1292 0.2783 0.2783 0.2749 0.2444 0.2320
0.1956 0.1870 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.23562426
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403924.80229621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.15761190
PAW double counting = 66421.52671046 -64798.94550980
entropy T*S EENTRO = -0.02770777
eigenvalues EBANDS = -2325.30512635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.17743828 eV
energy without entropy = -396.14973051 energy(sigma->0) = -396.16820236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10610
total energy-change (2. order) :-0.3145359E+00 (-0.3306620E-02)
number of electron 674.0000014 magnetization 25.2469339
augmentation part 199.9578560 magnetization 18.3205385
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.301633 electrons x Angstroem
Tr[quadrupol] -14471.825070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002662 eV
added-field ion interaction -8.879132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65792E+00 rms(broyden)= 0.65791E+00
rms(prec ) = 0.76626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7919
4.8867 2.1304 1.5461 1.5461 0.6914 0.8246 0.8246 0.8368 0.8368 0.5724
0.5724 0.5309 0.5309 0.1292 0.3430 0.3112 0.3112 0.2805 0.2805 0.2290
0.2290 0.1984 0.1860 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.77047729
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403929.18978434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.92016745
PAW double counting = 66416.35277128 -64793.78937619
entropy T*S EENTRO = -0.02674567
eigenvalues EBANDS = -2323.51273921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.49197418 eV
energy without entropy = -396.46522851 energy(sigma->0) = -396.48305896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) : 0.1866761E+00 (-0.7278684E-03)
number of electron 674.0000014 magnetization 26.0714537
augmentation part 199.9070089 magnetization 19.0267272
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.298851 electrons x Angstroem
Tr[quadrupol] -14471.635125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002613 eV
added-field ion interaction -6.122262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72938E+00 rms(broyden)= 0.72935E+00
rms(prec ) = 0.84970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8243
4.8103 1.8861 2.1351 1.5391 1.5391 0.8337 0.8337 0.8503 0.8503 0.5738
0.5738 0.5681 0.5681 0.3868 0.3868 0.1292 0.3315 0.2860 0.2860 0.2322
0.2239 0.2239 0.1969 0.1868 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.52739622
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403927.87746267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.11567667
PAW double counting = 66416.04635802 -64793.47996441
entropy T*S EENTRO = -0.02648012
eigenvalues EBANDS = -2327.59407700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.30529806 eV
energy without entropy = -396.27881795 energy(sigma->0) = -396.29647136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10705
total energy-change (2. order) : 0.3675392E+00 (-0.1561119E-02)
number of electron 674.0000014 magnetization 27.5797259
augmentation part 199.9111162 magnetization 20.0966258
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.278185 electrons x Angstroem
Tr[quadrupol] -14471.310181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002264 eV
added-field ion interaction -4.038909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73428E+00 rms(broyden)= 0.73427E+00
rms(prec ) = 0.86326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8776
4.9237 3.2941 2.1547 1.5679 1.5679 0.8446 0.8446 0.8465 0.8465 0.5743
0.5743 0.6258 0.6258 0.4557 0.4557 0.1292 0.3481 0.3065 0.2922 0.2922
0.2332 0.2279 0.2279 0.1968 0.1867 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.61109773
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403923.50911217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.46915715
PAW double counting = 66425.68422858 -64803.12300750
entropy T*S EENTRO = -0.02704367
eigenvalues EBANDS = -2334.02633421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.93775887 eV
energy without entropy = -395.91071519 energy(sigma->0) = -395.92874431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12825
total energy-change (2. order) : 0.5426467E+00 (-0.4334777E-02)
number of electron 674.0000014 magnetization 30.1924746
augmentation part 200.1450374 magnetization 21.3571305
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.148840 electrons x Angstroem
Tr[quadrupol] -14470.417169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000648 eV
added-field ion interaction -9.710379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50775E+00 rms(broyden)= 0.50727E+00
rms(prec ) = 0.56581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9611
5.2421 5.3617 2.1974 1.6118 1.6118 0.9735 0.9735 0.8475 0.8475 0.5735
0.5735 0.6682 0.6682 0.4644 0.4644 0.4132 0.1292 0.3111 0.2928 0.2928
0.2352 0.2289 0.2289 0.1974 0.1876 0.1829 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.94124413
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403919.13699435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.94520834
PAW double counting = 66441.65153715 -64819.00839090
entropy T*S EENTRO = -0.02153811
eigenvalues EBANDS = -2332.74943361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.39511212 eV
energy without entropy = -395.37357401 energy(sigma->0) = -395.38793275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14919
total energy-change (2. order) :-0.3791380E+00 (-0.1062808E-01)
number of electron 674.0000014 magnetization 33.1141997
augmentation part 199.9426111 magnetization 23.2490161
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.213638 electrons x Angstroem
Tr[quadrupol] -14470.642194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001335 eV
added-field ion interaction -8.201058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67066E+00 rms(broyden)= 0.67044E+00
rms(prec ) = 0.73293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0069
7.0410 5.2800 2.1782 1.6576 1.6576 1.0288 1.0288 0.8442 0.8442 0.7092
0.7092 0.5736 0.5736 0.4756 0.4756 0.4125 0.1292 0.3061 0.3061 0.2756
0.2756 0.2248 0.2248 0.2216 0.1961 0.1882 0.1820 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.44987795
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403928.71129155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.86748455
PAW double counting = 66423.20591881 -64800.40689611
entropy T*S EENTRO = -0.01315854
eigenvalues EBANDS = -2325.14944044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.77425011 eV
energy without entropy = -395.76109157 energy(sigma->0) = -395.76986393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14098
total energy-change (2. order) : 0.2027231E+00 (-0.8395642E-02)
number of electron 674.0000014 magnetization 29.1639862
augmentation part 200.0611965 magnetization 18.1277586
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.203563 electrons x Angstroem
Tr[quadrupol] -14470.270244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001212 eV
added-field ion interaction -4.777537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60677E+00 rms(broyden)= 0.60671E+00
rms(prec ) = 0.66012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9255
5.7577 4.6932 2.1769 1.6646 1.6646 0.9977 0.9977 0.8445 0.8445 0.5458
0.7042 0.7042 0.5736 0.5736 0.4850 0.4416 0.4416 0.1292 0.3103 0.3103
0.2808 0.2808 0.2302 0.2264 0.2264 0.1965 0.1871 0.1783 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.87352192
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403924.27189965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.30694086
PAW double counting = 66472.61131215 -64850.09507714
entropy T*S EENTRO = -0.01747219
eigenvalues EBANDS = -2332.96210814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.57152698 eV
energy without entropy = -395.55405479 energy(sigma->0) = -395.56570292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13721
total energy-change (2. order) :-0.5707320E+00 (-0.9937143E-02)
number of electron 674.0000014 magnetization 21.3776473
augmentation part 200.1887713 magnetization 11.4708700
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.250030 electrons x Angstroem
Tr[quadrupol] -14471.309607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001829 eV
added-field ion interaction -4.376117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50684E+00 rms(broyden)= 0.50663E+00
rms(prec ) = 0.54053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9785
7.5904 2.6560 2.6560 2.1724 1.7091 1.7091 1.0179 1.0179 0.8440 0.8440
0.7294 0.7294 0.5735 0.5735 0.4935 0.4935 0.4174 0.4174 0.1292 0.3244
0.2923 0.2923 0.2569 0.2326 0.2263 0.2263 0.1965 0.1870 0.1766 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.27432470
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403929.70893671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.55261814
PAW double counting = 66436.82175901 -64814.13747634
entropy T*S EENTRO = -0.01218002
eigenvalues EBANDS = -2327.91562296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.14225895 eV
energy without entropy = -396.13007894 energy(sigma->0) = -396.13819895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16393
total energy-change (2. order) :-0.1286649E+01 (-0.5313522E-01)
number of electron 674.0000014 magnetization 11.1324979
augmentation part 200.2101607 magnetization 4.9127298
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.357223 electrons x Angstroem
Tr[quadrupol] -14474.393082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003733 eV
added-field ion interaction -1.988997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60153E+00 rms(broyden)= 0.60146E+00
rms(prec ) = 0.60912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0769
9.8908 3.3501 3.3501 2.1894 1.6802 1.6802 1.0379 1.0379 0.8433 0.8433
0.7428 0.7428 0.5736 0.5736 0.5133 0.5133 0.4218 0.4218 0.1292 0.3335
0.2925 0.2925 0.2896 0.2320 0.2320 0.2232 0.2232 0.1966 0.1870 0.1771
0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.65954116
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403953.37797975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.28096600
PAW double counting = 66372.47411398 -64749.79867137
entropy T*S EENTRO = -0.02456990
eigenvalues EBANDS = -2306.62556295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.42890760 eV
energy without entropy = -397.40433769 energy(sigma->0) = -397.42071763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16578
total energy-change (2. order) :-0.1632356E+01 (-0.7496925E-01)
number of electron 674.0000014 magnetization 5.1925475
augmentation part 200.1366834 magnetization 2.3551429
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.498410 electrons x Angstroem
Tr[quadrupol] -14476.795963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007267 eV
added-field ion interaction -26.568119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48503E+00 rms(broyden)= 0.48498E+00
rms(prec ) = 0.50915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0960
11.1841 3.4507 3.4507 2.1572 1.6764 1.6764 1.0342 1.0342 0.8426 0.8426
0.7256 0.7256 0.5736 0.5736 0.5196 0.5196 0.4064 0.4064 0.1292 0.3432
0.2906 0.2906 0.2731 0.2630 0.2630 0.2329 0.2278 0.2278 0.1964 0.1870
0.1766 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.07688474
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403974.22697714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.83820914
PAW double counting = 66277.45642534 -64654.83828893
entropy T*S EENTRO = 0.01650578
eigenvalues EBANDS = -2261.36727822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.06126406 eV
energy without entropy = -399.07776984 energy(sigma->0) = -399.06676598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16109
total energy-change (2. order) :-0.1946227E+01 (-0.3404415E+00)
number of electron 674.0000014 magnetization 6.1576160
augmentation part 200.1945964 magnetization 4.5670142
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.542017 electrons x Angstroem
Tr[quadrupol] -14477.923606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008595 eV
added-field ion interaction -38.595645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47902E+00 rms(broyden)= 0.47897E+00
rms(prec ) = 0.53924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0599
10.8913 3.4064 3.4064 2.1127 1.7131 1.7131 1.0295 1.0295 0.8420 0.8420
0.7281 0.7281 0.5737 0.5737 0.5170 0.5170 0.3996 0.3996 0.3160 0.3160
0.1292 0.3276 0.2929 0.2929 0.2642 0.2328 0.2250 0.2250 0.2001 0.1970
0.1870 0.1776 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.04803170
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403982.68082063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.50089760
PAW double counting = 66254.51161840 -64632.13866892
entropy T*S EENTRO = -0.00186215
eigenvalues EBANDS = -2241.22994200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.00749077 eV
energy without entropy = -401.00562861 energy(sigma->0) = -401.00687005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13918
total energy-change (2. order) :-0.1889118E+00 (-0.5416041E-01)
number of electron 674.0000014 magnetization 6.4562689
augmentation part 200.1961266 magnetization 4.7650764
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.526019 electrons x Angstroem
Tr[quadrupol] -14477.587528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008095 eV
added-field ion interaction -42.164750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44939E+00 rms(broyden)= 0.44937E+00
rms(prec ) = 0.52026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0370
10.6849 3.4162 3.4162 2.0890 1.7487 1.7487 1.0311 1.0311 0.8415 0.8415
0.7358 0.7358 0.5737 0.5737 0.5086 0.5086 0.4027 0.4027 0.4173 0.4173
0.1292 0.3291 0.2922 0.2922 0.2779 0.2230 0.2230 0.2297 0.2297 0.1967
0.1870 0.1799 0.1739 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.47942627
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403978.82477236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.41831726
PAW double counting = 66305.28140104 -64683.23672954
entropy T*S EENTRO = -0.00180154
eigenvalues EBANDS = -2241.29549891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.19640254 eV
energy without entropy = -401.19460100 energy(sigma->0) = -401.19580202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12668
total energy-change (2. order) : 0.3625897E-01 (-0.1422758E-01)
number of electron 674.0000014 magnetization 6.0110119
augmentation part 200.1808136 magnetization 4.3707005
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.520087 electrons x Angstroem
Tr[quadrupol] -14477.472721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007913 eV
added-field ion interaction -43.241026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43965E+00 rms(broyden)= 0.43964E+00
rms(prec ) = 0.50564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0218
10.7925 3.4358 3.4358 2.0905 1.7570 1.7570 1.0339 1.0339 0.8414 0.8414
0.7391 0.7391 0.5737 0.5737 0.4388 0.4388 0.5064 0.5064 0.4100 0.4100
0.1292 0.3309 0.2914 0.2914 0.2610 0.2610 0.2608 0.2332 0.2271 0.2271
0.1965 0.1869 0.1763 0.1689 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.40333185
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403975.98783559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.45881652
PAW double counting = 66320.91674996 -64699.01820822
entropy T*S EENTRO = -0.00118582
eigenvalues EBANDS = -2242.91506749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.16014356 eV
energy without entropy = -401.15895774 energy(sigma->0) = -401.15974829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12405
total energy-change (2. order) :-0.3141082E-01 (-0.5133641E-02)
number of electron 674.0000014 magnetization 5.8481850
augmentation part 200.1954844 magnetization 4.3730319
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.518235 electrons x Angstroem
Tr[quadrupol] -14477.502864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007857 eV
added-field ion interaction -44.633220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44614E+00 rms(broyden)= 0.44613E+00
rms(prec ) = 0.51488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9937
10.7909 3.4359 3.4359 2.0904 1.7568 1.7568 1.0340 1.0340 0.8414 0.8414
0.7394 0.7394 0.5737 0.5737 0.4375 0.4375 0.5064 0.5064 0.4095 0.4095
0.0186 0.3307 0.1292 0.2914 0.2914 0.2601 0.2601 0.2610 0.2332 0.2270
0.2270 0.1965 0.1869 0.1763 0.1686 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.01119434
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403974.86811755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.43051794
PAW double counting = 66320.54462333 -64698.68858667
entropy T*S EENTRO = -0.00111575
eigenvalues EBANDS = -2242.60332526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.19155439 eV
energy without entropy = -401.19043863 energy(sigma->0) = -401.19118247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12099
total energy-change (2. order) : 0.7210768E-02 (-0.1685516E-02)
number of electron 674.0000014 magnetization 4.3729126
augmentation part 200.1863637 magnetization 2.9960622
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.519833 electrons x Angstroem
Tr[quadrupol] -14477.553845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007905 eV
added-field ion interaction -44.770841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45495E+00 rms(broyden)= 0.45494E+00
rms(prec ) = 0.52532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0723
12.2927 3.5066 3.5066 2.1188 1.7338 1.7338 0.9511 1.0520 1.0520 0.8380
0.8380 0.8329 0.8329 0.7233 0.7233 0.5735 0.5735 0.5107 0.5107 0.4543
0.4543 0.4117 0.3551 0.1292 0.3142 0.2941 0.2941 0.2585 0.2255 0.2255
0.2318 0.2318 0.1965 0.1870 0.1770 0.1705 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.87352461
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403974.98579993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.45774176
PAW double counting = 66321.50161884 -64699.63203717
entropy T*S EENTRO = -0.00057776
eigenvalues EBANDS = -2242.38206919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.18434362 eV
energy without entropy = -401.18376586 energy(sigma->0) = -401.18415103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16591
total energy-change (2. order) : 0.2019628E+00 (-0.2423623E+00)
number of electron 674.0000014 magnetization 3.8042386
augmentation part 200.2750211 magnetization 2.3673926
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.611942 electrons x Angstroem
Tr[quadrupol] -14478.304520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010955 eV
added-field ion interaction -52.703800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43319E+00 rms(broyden)= 0.43304E+00
rms(prec ) = 0.49813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1370
14.6242 3.5753 3.5753 2.0683 1.7261 1.7261 1.2397 1.1391 1.1391 1.0021
1.0021 0.8399 0.8399 0.7023 0.7023 0.5735 0.5735 0.5389 0.5389 0.4591
0.4591 0.3926 0.3926 0.1292 0.3167 0.2949 0.2949 0.2923 0.2258 0.2258
0.2447 0.2335 0.2257 0.1964 0.1870 0.1769 0.1705 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.93751587
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403987.43083435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.25580569
PAW double counting = 66287.36674490 -64665.79076823
entropy T*S EENTRO = -0.00304419
eigenvalues EBANDS = -2221.30105573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.98238081 eV
energy without entropy = -400.97933661 energy(sigma->0) = -400.98136607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17126
total energy-change (2. order) : 0.1404329E+01 (-0.3331010E+00)
number of electron 674.0000014 magnetization 4.8919219
augmentation part 200.1477418 magnetization 3.8544134
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.765358 electrons x Angstroem
Tr[quadrupol] -14479.420300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017137 eV
added-field ion interaction -65.916838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53579E+00 rms(broyden)= 0.53566E+00
rms(prec ) = 0.57364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1421
15.2193 3.6736 3.6736 1.9256 1.7914 1.7914 1.4073 1.2623 1.2623 0.9293
0.9293 0.8397 0.8397 0.5735 0.5735 0.6770 0.6770 0.5748 0.5748 0.4561
0.4561 0.4152 0.4152 0.1292 0.3320 0.3089 0.2934 0.2934 0.2548 0.2253
0.2253 0.2326 0.2326 0.1964 0.1705 0.1769 0.1869 0.1858 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.71829639
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -404010.34210341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.14344878
PAW double counting = 66297.77080689 -64676.80965398
entropy T*S EENTRO = -0.00042226
eigenvalues EBANDS = -2184.04167912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.57805148 eV
energy without entropy = -399.57762922 energy(sigma->0) = -399.57791072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16849
total energy-change (2. order) : 0.1847706E+01 (-0.5688783E-01)
number of electron 674.0000013 magnetization 5.2230484
augmentation part 200.0508707 magnetization 4.0917344
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.827716 electrons x Angstroem
Tr[quadrupol] -14479.756141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020043 eV
added-field ion interaction -71.287414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68525E+00 rms(broyden)= 0.68516E+00
rms(prec ) = 0.71240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1204
15.2021 3.7145 3.7145 1.5011 1.9028 1.8001 1.8001 1.2530 1.2530 0.9209
0.9209 0.8388 0.8388 0.6809 0.6809 0.5735 0.5735 0.5693 0.5693 0.4594
0.4594 0.4147 0.4147 0.1292 0.3321 0.3070 0.2930 0.2930 0.2563 0.2252
0.2252 0.2349 0.2349 0.1870 0.1966 0.2010 0.1769 0.1705 0.1608 0.1377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.34481428
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -404022.78962792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.73254278
PAW double counting = 66323.46077321 -64702.86846609
entropy T*S EENTRO = 0.00302470
eigenvalues EBANDS = -2165.59666187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.73034568 eV
energy without entropy = -397.73337038 energy(sigma->0) = -397.73135391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15643
total energy-change (2. order) : 0.2101400E+01 (-0.2871549E-01)
number of electron 674.0000014 magnetization 5.0483150
augmentation part 200.1487255 magnetization 3.6406132
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.844786 electrons x Angstroem
Tr[quadrupol] -14479.961195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020878 eV
added-field ion interaction -72.757611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61548E+00 rms(broyden)= 0.61543E+00
rms(prec ) = 0.64056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1013
15.3184 3.6648 3.6648 1.8750 1.8119 1.8119 1.3379 1.2859 1.2859 0.9082
0.9082 0.8401 0.8401 0.5735 0.5735 0.6705 0.6705 0.2937 0.5904 0.5904
0.4662 0.4662 0.4209 0.4209 0.1292 0.3389 0.3140 0.2911 0.2911 0.2853
0.2259 0.2259 0.2464 0.2349 0.2265 0.1965 0.1870 0.1769 0.1705 0.1603
0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1280.87378134
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -404030.80566051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.61473812
PAW double counting = 66312.73524897 -64692.15265770
entropy T*S EENTRO = -0.00150508
eigenvalues EBANDS = -2155.87614601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.62894564 eV
energy without entropy = -395.62744057 energy(sigma->0) = -395.62844395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12663
total energy-change (2. order) :-0.9596415E+00 (-0.4384184E-02)
number of electron 674.0000014 magnetization 4.2032920
augmentation part 200.1297242 magnetization 2.9084849
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.837485 electrons x Angstroem
Tr[quadrupol] -14479.830323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020519 eV
added-field ion interaction -72.128749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61914E+00 rms(broyden)= 0.61914E+00
rms(prec ) = 0.64149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0972
15.6273 3.5828 3.5828 1.8573 1.7977 1.7977 1.3206 1.3206 0.9963 0.9963
0.8415 0.8415 0.8701 0.8701 0.5735 0.5735 0.6758 0.6758 0.6053 0.6053
0.4885 0.4885 0.4107 0.4107 0.3605 0.3605 0.1292 0.3147 0.2974 0.2974
0.2944 0.2258 0.2258 0.2471 0.2318 0.2318 0.1965 0.1870 0.1769 0.1705
0.1605 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1281.50300330
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -404024.77206541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.72346701
PAW double counting = 66323.67972538 -64703.17501308
entropy T*S EENTRO = -0.00102482
eigenvalues EBANDS = -2162.52993471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.58858711 eV
energy without entropy = -396.58756229 energy(sigma->0) = -396.58824550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15646
total energy-change (2. order) :-0.2013679E+01 (-0.2551030E-01)
number of electron 674.0000014 magnetization 3.6452824
augmentation part 200.2506633 magnetization 2.4298632
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.799613 electrons x Angstroem
Tr[quadrupol] -14479.466270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018705 eV
added-field ion interaction -68.867050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45076E+00 rms(broyden)= 0.45071E+00
rms(prec ) = 0.47245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1227
16.5560 3.4784 3.4784 1.8770 1.8770 1.6860 1.3875 1.3875 1.2620 1.2620
0.8380 0.8380 0.8438 0.8438 0.7863 0.7863 0.5734 0.5734 0.6428 0.6428
0.5213 0.5213 0.4434 0.4434 0.4283 0.4283 0.3495 0.1292 0.3084 0.2946
0.2946 0.2787 0.2258 0.2258 0.2432 0.2342 0.2288 0.1965 0.1870 0.1769
0.1705 0.1605 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.76651620
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -404005.64671440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.84397318
PAW double counting = 66342.52911619 -64722.10724185
entropy T*S EENTRO = -0.00381512
eigenvalues EBANDS = -2184.96735552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.60226609 eV
energy without entropy = -398.59845097 energy(sigma->0) = -398.60099438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16499
total energy-change (2. order) :-0.2523737E+01 (-0.2390943E+00)
number of electron 674.0000014 magnetization 2.5091558
augmentation part 200.2443404 magnetization 1.5072500
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.744286 electrons x Angstroem
Tr[quadrupol] -14479.088630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016206 eV
added-field ion interaction -61.881304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37264E+00 rms(broyden)= 0.37261E+00
rms(prec ) = 0.40296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
18.7650 3.3251 3.3251 1.9213 1.9213 1.6199 1.5168 1.5168 1.3486 1.3486
0.9113 0.9113 0.8692 0.8692 0.8339 0.8339 0.5735 0.5735 0.6548 0.6548
0.4977 0.4977 0.4640 0.4640 0.4592 0.4592 0.3953 0.1292 0.3304 0.2949
0.2949 0.2992 0.2677 0.2257 0.2257 0.2396 0.2352 0.2294 0.1965 0.1870
0.1769 0.1705 0.1605 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.75476034
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403983.49892234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.78402989
PAW double counting = 66384.81775537 -64764.47243838
entropy T*S EENTRO = -0.00414958
eigenvalues EBANDS = -2214.49029385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.12600332 eV
energy without entropy = -401.12185374 energy(sigma->0) = -401.12462013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16721
total energy-change (2. order) :-0.1159740E+01 (-0.2054838E+00)
number of electron 674.0000014 magnetization 2.8940802
augmentation part 200.2527846 magnetization 2.3022554
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.687983 electrons x Angstroem
Tr[quadrupol] -14478.620380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013847 eV
added-field ion interaction -55.147463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32331E+00 rms(broyden)= 0.32324E+00
rms(prec ) = 0.35476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1840
19.4661 2.7556 2.7556 2.5627 1.3763 1.3763 1.2448 1.2448 1.2862 1.2862
0.9583 0.9583 0.7147 0.7147 0.7080 0.7080 0.5118 0.5118 0.5375 0.4699
0.4699 0.4528 0.4528 0.3622 0.1063 0.3134 0.3134 0.2920 0.1617 0.1656
0.1656 0.1769 0.1842 0.1957 0.2158 0.2158 0.2574 0.2287 0.2441 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.49096058
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403953.44508053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.55164148
PAW double counting = 66425.36188304 -64805.23513621
entropy T*S EENTRO = -0.00219534
eigenvalues EBANDS = -2250.99107205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.28574382 eV
energy without entropy = -402.28354847 energy(sigma->0) = -402.28501204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17429
total energy-change (2. order) :-0.4034745E+00 (-0.2948694E+00)
number of electron 674.0000014 magnetization 2.7571979
augmentation part 200.5762059 magnetization 1.6997743
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.440142 electrons x Angstroem
Tr[quadrupol] -14476.030718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005667 eV
added-field ion interaction -32.654581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29812E+00 rms(broyden)= 0.29752E+00
rms(prec ) = 0.33338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1590
19.4996 2.7567 2.7567 2.5989 1.3716 1.3716 1.3000 1.3000 1.2383 1.2383
0.9602 0.9602 0.7036 0.7036 0.6982 0.6982 0.5328 0.5328 0.5265 0.4628
0.4628 0.4441 0.4441 0.1090 0.1090 0.3666 0.3113 0.3085 0.2964 0.2487
0.2487 0.2391 0.2326 0.2160 0.2160 0.1956 0.1614 0.1653 0.1715 0.1776
0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.99202200
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403869.21942640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.90296139
PAW double counting = 66503.53415104 -64883.94871325
entropy T*S EENTRO = -0.00407224
eigenvalues EBANDS = -2356.92939610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.68921832 eV
energy without entropy = -402.68514608 energy(sigma->0) = -402.68786091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14904
total energy-change (2. order) : 0.5788279E-01 (-0.2981985E-01)
number of electron 674.0000014 magnetization 2.5779682
augmentation part 200.5024407 magnetization 1.8090459
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.425283 electrons x Angstroem
Tr[quadrupol] -14475.926003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005291 eV
added-field ion interaction -30.283266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22440E+00 rms(broyden)= 0.22432E+00
rms(prec ) = 0.25973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
19.7321 2.7659 2.7659 2.6252 1.3618 1.3618 1.2334 1.2334 1.2862 1.2862
0.9639 0.9639 0.6508 0.6508 0.6837 0.6837 0.5552 0.5552 0.2963 0.2963
0.5258 0.4648 0.4648 0.4544 0.4544 0.0910 0.3651 0.3095 0.3095 0.2876
0.2237 0.2237 0.1612 0.1653 0.1732 0.1786 0.1959 0.1861 0.2609 0.2444
0.2288 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.36371394
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403861.16624345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.94131210
PAW double counting = 66503.66100773 -64884.02349174
entropy T*S EENTRO = -0.00667370
eigenvalues EBANDS = -2367.38421563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.63133553 eV
energy without entropy = -402.62466183 energy(sigma->0) = -402.62911097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13531
total energy-change (2. order) :-0.3363378E-01 (-0.7929318E-02)
number of electron 674.0000014 magnetization 2.5574340
augmentation part 200.5169468 magnetization 1.8531914
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.410220 electrons x Angstroem
Tr[quadrupol] -14475.810602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004923 eV
added-field ion interaction -29.210698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24738E+00 rms(broyden)= 0.24736E+00
rms(prec ) = 0.28648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1235
19.6821 2.7647 2.7647 2.6250 1.3643 1.3643 1.2355 1.2355 1.2787 1.2787
0.9669 0.9669 0.6643 0.6643 0.3514 0.3514 0.6842 0.6842 0.5429 0.5429
0.0320 0.4690 0.4690 0.5008 0.4617 0.4617 0.3661 0.3091 0.3091 0.2895
0.1472 0.2264 0.2264 0.1612 0.1651 0.1720 0.1784 0.1865 0.1960 0.2618
0.2442 0.2354 0.2284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.43664940
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403854.94219649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.91071119
PAW double counting = 66507.88438178 -64888.24156057
entropy T*S EENTRO = -0.00597491
eigenvalues EBANDS = -2374.69023494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.66496931 eV
energy without entropy = -402.65899440 energy(sigma->0) = -402.66297768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11985
total energy-change (2. order) : 0.1898670E-01 (-0.6164885E-03)
number of electron 674.0000014 magnetization 2.0293450
augmentation part 200.4927377 magnetization 1.3591151
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.413820 electrons x Angstroem
Tr[quadrupol] -14475.839079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005010 eV
added-field ion interaction -29.467012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23340E+00 rms(broyden)= 0.23340E+00
rms(prec ) = 0.26952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1422
20.5783 2.7575 2.7575 2.6623 1.2403 1.2403 0.8256 1.3199 1.3199 1.2177
1.2177 0.9468 0.9468 0.7446 0.7446 0.6060 0.6060 0.5873 0.5873 0.4466
0.4466 0.5037 0.5037 0.4631 0.4631 0.4343 0.0991 0.3667 0.3115 0.3115
0.2946 0.2175 0.2175 0.1612 0.1652 0.1732 0.1786 0.1959 0.1873 0.2606
0.2410 0.2410 0.2366 0.2284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.18024867
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403856.13128878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.92854028
PAW double counting = 66506.62681714 -64886.98546706
entropy T*S EENTRO = -0.00598913
eigenvalues EBANDS = -2373.24209895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.64598261 eV
energy without entropy = -402.63999348 energy(sigma->0) = -402.64398624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14485
total energy-change (2. order) :-0.7295990E-01 (-0.3412745E-02)
number of electron 674.0000014 magnetization 3.1911091
augmentation part 200.5879809 magnetization 2.3534496
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.423111 electrons x Angstroem
Tr[quadrupol] -14475.965467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005237 eV
added-field ion interaction -30.128668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31965E+00 rms(broyden)= 0.31951E+00
rms(prec ) = 0.36403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8827
9.7710 2.5375 2.5375 2.3469 1.7271 1.7271 1.3536 0.9614 0.9614 0.8153
0.8153 0.8382 0.8382 0.4722 0.4722 0.1012 0.5441 0.5441 0.4902 0.4902
0.4972 0.1043 0.1043 0.4256 0.3471 0.3471 0.2964 0.2964 0.2971 0.1608
0.1649 0.1751 0.1799 0.1905 0.1996 0.2234 0.2234 0.2484 0.2400 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.51836514
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403858.40916649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.84041891
PAW double counting = 66496.83508874 -64877.22379578
entropy T*S EENTRO = -0.00159262
eigenvalues EBANDS = -2370.26151566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.71894251 eV
energy without entropy = -402.71734990 energy(sigma->0) = -402.71841164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16788
total energy-change (2. order) : 0.1897569E+00 (-0.1580214E-01)
number of electron 674.0000014 magnetization 3.0575362
augmentation part 200.6362042 magnetization 2.0457596
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.320494 electrons x Angstroem
Tr[quadrupol] -14474.807149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003005 eV
added-field ion interaction -22.821572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44477E+00 rms(broyden)= 0.44468E+00
rms(prec ) = 0.49975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8640
9.7014 2.7106 2.7106 2.3409 1.3142 1.3142 1.3938 0.9718 0.9718 0.8953
0.8953 0.8294 0.8294 0.4190 0.4190 0.1535 0.5608 0.5608 0.4950 0.4716
0.4716 0.3693 0.3693 0.4070 0.0981 0.3483 0.3355 0.2932 0.2932 0.2978
0.1622 0.1622 0.1649 0.1995 0.1874 0.1823 0.1771 0.2209 0.2446 0.2428
0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.82769362
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403830.75666757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.02360275
PAW double counting = 66534.10658353 -64914.41214348
entropy T*S EENTRO = -0.00283902
eigenvalues EBANDS = -2405.29867069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.52918563 eV
energy without entropy = -402.52634661 energy(sigma->0) = -402.52823929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13837
total energy-change (2. order) : 0.1884924E+00 (-0.1848683E-02)
number of electron 674.0000014 magnetization 3.1563026
augmentation part 200.6392648 magnetization 2.1866661
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.311859 electrons x Angstroem
Tr[quadrupol] -14474.736944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002845 eV
added-field ion interaction -22.206639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45654E+00 rms(broyden)= 0.45653E+00
rms(prec ) = 0.51148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8624
9.7700 2.7796 2.7796 2.3272 1.3046 1.3046 1.4002 0.9996 0.9996 0.8870
0.8870 0.8374 0.8374 0.3296 0.3296 0.4543 0.4543 0.5699 0.5699 0.4998
0.4697 0.4697 0.0334 0.3627 0.3627 0.4132 0.3649 0.3395 0.2968 0.2889
0.2889 0.1611 0.1650 0.1739 0.1795 0.1903 0.1903 0.1989 0.2206 0.2476
0.2418 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.44278691
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403827.77776164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.21341010
PAW double counting = 66535.91767106 -64916.21168638
entropy T*S EENTRO = -0.00326261
eigenvalues EBANDS = -2408.90510585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.34069319 eV
energy without entropy = -402.33743059 energy(sigma->0) = -402.33960566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12001
total energy-change (2. order) : 0.3972919E-01 (-0.4995372E-03)
number of electron 674.0000014 magnetization 3.1760526
augmentation part 200.6358726 magnetization 2.1644198
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.320019 electrons x Angstroem
Tr[quadrupol] -14474.809615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002996 eV
added-field ion interaction -22.787748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45084E+00 rms(broyden)= 0.45084E+00
rms(prec ) = 0.50498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8671
9.8007 2.9356 2.9356 2.2983 1.2807 1.2807 1.4613 1.0042 1.0042 0.8868
0.8868 0.5267 0.5267 0.3128 0.8314 0.8314 0.4937 0.4937 0.5691 0.5691
0.4752 0.4752 0.4959 0.4401 0.0658 0.3326 0.3326 0.3631 0.3130 0.3007
0.2899 0.2814 0.1618 0.1650 0.1729 0.1789 0.1877 0.1877 0.1957 0.2208
0.2342 0.2449 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.86152731
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403830.79473063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.24945224
PAW double counting = 66533.36343360 -64913.66838758
entropy T*S EENTRO = -0.00241163
eigenvalues EBANDS = -2405.29310254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.30096400 eV
energy without entropy = -402.29855237 energy(sigma->0) = -402.30016012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12424
total energy-change (2. order) :-0.5227181E-02 (-0.5183725E-03)
number of electron 674.0000014 magnetization 3.5006374
augmentation part 200.6304078 magnetization 2.5085940
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.310388 electrons x Angstroem
Tr[quadrupol] -14474.699173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002818 eV
added-field ion interaction -22.101911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44839E+00 rms(broyden)= 0.44839E+00
rms(prec ) = 0.50233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8876
9.8087 3.1091 3.1091 2.2560 1.3530 1.3530 1.5943 0.7829 0.7829 0.4704
0.9575 0.9575 0.9144 0.9144 0.8443 0.8443 0.5715 0.5715 0.5577 0.5577
0.4822 0.4822 0.0536 0.4506 0.4506 0.3713 0.3713 0.3530 0.3530 0.3070
0.3070 0.2931 0.2670 0.1611 0.1650 0.1744 0.1797 0.1890 0.1956 0.2097
0.2201 0.2201 0.2468 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54754152
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403827.63277738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.24179906
PAW double counting = 66535.62887561 -64915.92131720
entropy T*S EENTRO = -0.00326445
eigenvalues EBANDS = -2409.15030355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.30619118 eV
energy without entropy = -402.30292673 energy(sigma->0) = -402.30510303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16332
total energy-change (2. order) :-0.3566822E-02 (-0.6662700E-02)
number of electron 674.0000014 magnetization 4.1701798
augmentation part 200.5834474 magnetization 3.2461475
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.281842 electrons x Angstroem
Tr[quadrupol] -14474.257153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002324 eV
added-field ion interaction -20.069206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39959E+00 rms(broyden)= 0.39956E+00
rms(prec ) = 0.44662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7633
4.9344 2.5236 2.5236 2.3612 1.6637 1.6637 0.8522 0.8522 0.4187 0.8246
0.8246 0.9079 0.8411 0.8411 0.6244 0.6244 0.5734 0.5734 0.4505 0.4505
0.4780 0.4780 0.0650 0.3562 0.3562 0.2352 0.2352 0.3163 0.2966 0.2966
0.2814 0.1608 0.1646 0.1734 0.1780 0.1910 0.2492 0.2260 0.2260 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.58074142
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403817.19433191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.20851125
PAW double counting = 66543.02043421 -64923.27667956
entropy T*S EENTRO = -0.00611126
eigenvalues EBANDS = -2421.62557739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.30975800 eV
energy without entropy = -402.30364675 energy(sigma->0) = -402.30772092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17248
total energy-change (2. order) :-0.2531547E-01 (-0.1622248E-01)
number of electron 674.0000014 magnetization 3.6382596
augmentation part 200.5127250 magnetization 2.8207286
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.242229 electrons x Angstroem
Tr[quadrupol] -14473.483778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001717 eV
added-field ion interaction -17.248466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31586E+00 rms(broyden)= 0.31575E+00
rms(prec ) = 0.34587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7871
5.9529 2.2640 2.2640 2.3701 1.8687 1.8687 0.9120 0.9120 0.4157 0.8314
0.8314 0.8740 0.8278 0.8278 0.7163 0.7163 0.6205 0.6205 0.6330 0.4698
0.4698 0.3832 0.3832 0.1102 0.2900 0.2900 0.3311 0.3311 0.1599 0.1650
0.1650 0.1766 0.1899 0.2931 0.2931 0.2757 0.2372 0.2372 0.2258 0.2258
0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.40208803
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403800.78471638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.13326244
PAW double counting = 66550.98119352 -64931.17136088
entropy T*S EENTRO = -0.00286983
eigenvalues EBANDS = -2440.87592560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.33507347 eV
energy without entropy = -402.33220364 energy(sigma->0) = -402.33411686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16551
total energy-change (2. order) :-0.2918793E+00 (-0.5899925E-02)
number of electron 674.0000014 magnetization 2.1437371
augmentation part 200.5047362 magnetization 1.5017305
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.232500 electrons x Angstroem
Tr[quadrupol] -14473.225762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001581 eV
added-field ion interaction -16.555723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32198E+00 rms(broyden)= 0.32195E+00
rms(prec ) = 0.35071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8210
7.4012 2.3719 2.1350 2.1350 1.9760 1.9760 0.8509 0.8509 0.5336 0.8491
0.8491 0.8677 0.8677 0.8779 0.8095 0.8095 0.6258 0.6258 0.5758 0.5758
0.4647 0.4002 0.4002 0.0843 0.4045 0.3332 0.3332 0.3069 0.3069 0.1612
0.1645 0.1717 0.1772 0.1893 0.2927 0.2553 0.2553 0.2743 0.2580 0.2393
0.2238 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.09496637
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403791.21638236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.83047481
PAW double counting = 66554.66853610 -64934.85654635
entropy T*S EENTRO = -0.00022148
eigenvalues EBANDS = -2451.13103506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.62695274 eV
energy without entropy = -402.62673126 energy(sigma->0) = -402.62687891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17412
total energy-change (2. order) :-0.2902509E+00 (-0.1655650E-01)
number of electron 674.0000014 magnetization 2.1349194
augmentation part 200.6154255 magnetization 2.0843326
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.213441 electrons x Angstroem
Tr[quadrupol] -14472.819264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001333 eV
added-field ion interaction -15.198564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42540E+00 rms(broyden)= 0.42532E+00
rms(prec ) = 0.46429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8161
7.5278 2.2641 2.2641 2.3882 2.1370 2.1370 0.9723 0.9723 0.8465 0.8465
0.9149 0.9149 0.8647 0.7777 0.7777 0.6181 0.6181 0.1248 0.1248 0.5721
0.5721 0.0013 0.4854 0.3935 0.3935 0.4204 0.3294 0.3294 0.3222 0.3146
0.2957 0.1612 0.1643 0.1731 0.1775 0.1892 0.2671 0.2671 0.2522 0.2522
0.2172 0.2172 0.2320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.45237461
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403774.68219055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.52813321
PAW double counting = 66556.71095875 -64936.86475343
entropy T*S EENTRO = -0.00202639
eigenvalues EBANDS = -2469.04295503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.91720361 eV
energy without entropy = -402.91517722 energy(sigma->0) = -402.91652815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13688
total energy-change (2. order) : 0.7452434E-01 (-0.9436158E-03)
number of electron 674.0000014 magnetization 2.3987498
augmentation part 200.6089711 magnetization 2.3453333
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.213719 electrons x Angstroem
Tr[quadrupol] -14472.824867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001336 eV
added-field ion interaction -15.218344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42803E+00 rms(broyden)= 0.42803E+00
rms(prec ) = 0.46600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8027
7.2562 2.3540 2.3540 2.3677 2.1807 2.1807 0.9338 0.9338 0.9586 0.9586
0.8320 0.8320 0.8631 0.7187 0.7187 0.6420 0.6420 0.2191 0.2191 0.5642
0.5642 0.4953 0.0880 0.0880 0.4285 0.3843 0.3843 0.3305 0.3305 0.3218
0.3146 0.1609 0.1644 0.1730 0.1768 0.1886 0.2950 0.2164 0.2164 0.2703
0.2635 0.2511 0.2511 0.2322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.43259074
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403774.76335938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.60214987
PAW double counting = 66556.70043235 -64936.85406865
entropy T*S EENTRO = -0.00200689
eigenvalues EBANDS = -2468.94167254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.84267928 eV
energy without entropy = -402.84067239 energy(sigma->0) = -402.84201031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13586
total energy-change (2. order) :-0.2859196E-01 (-0.9128988E-03)
number of electron 674.0000014 magnetization 2.4743125
augmentation part 200.4962839 magnetization 2.1248068
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.217214 electrons x Angstroem
Tr[quadrupol] -14472.728854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001380 eV
added-field ion interaction -15.467236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33874E+00 rms(broyden)= 0.33863E+00
rms(prec ) = 0.35930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7277
3.4450 2.4759 2.4759 2.0995 2.0995 2.0461 0.9240 0.9240 0.9108 0.9108
0.1751 0.1751 0.7645 0.7261 0.7261 0.6421 0.6421 0.5768 0.5768 0.5159
0.5159 0.1035 0.1035 0.4258 0.3942 0.3233 0.3233 0.3550 0.3173 0.1611
0.1651 0.1738 0.1779 0.2917 0.2170 0.2336 0.2336 0.2657 0.2562 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.18365470
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403775.31540790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.55558965
PAW double counting = 66557.66512852 -64937.82439270
entropy T*S EENTRO = 0.00165130
eigenvalues EBANDS = -2468.12075002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.87127123 eV
energy without entropy = -402.87292253 energy(sigma->0) = -402.87182166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15425
total energy-change (2. order) :-0.1248323E+00 (-0.7193288E-03)
number of electron 674.0000014 magnetization 0.9335252
augmentation part 200.4625530 magnetization 0.5160984
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.221338 electrons x Angstroem
Tr[quadrupol] -14472.485861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001433 eV
added-field ion interaction -15.760869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31133E+00 rms(broyden)= 0.31129E+00
rms(prec ) = 0.32137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7533
4.5334 2.3201 2.3201 2.2033 2.2033 2.1188 1.0793 1.0793 0.9313 0.9313
0.7687 0.7252 0.7252 0.6409 0.6409 0.1758 0.1758 0.5605 0.5605 0.5661
0.5661 0.4182 0.4182 0.1036 0.1036 0.3490 0.3490 0.3042 0.3042 0.3157
0.1608 0.1662 0.1662 0.1771 0.2964 0.2284 0.2284 0.2165 0.2348 0.2640
0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.88996835
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403772.92302470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.42043243
PAW double counting = 66560.82665593 -64940.99232623
entropy T*S EENTRO = 0.00125001
eigenvalues EBANDS = -2470.20231457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.99610355 eV
energy without entropy = -402.99735356 energy(sigma->0) = -402.99652022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16943
total energy-change (2. order) :-0.2019319E+00 (-0.7662436E-02)
number of electron 674.0000014 magnetization 0.6603187
augmentation part 200.5866618 magnetization 0.7975954
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.218368 electrons x Angstroem
Tr[quadrupol] -14472.492554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001395 eV
added-field ion interaction -14.897921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39200E+00 rms(broyden)= 0.39193E+00
rms(prec ) = 0.41640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7638
4.4907 2.7229 2.7229 2.0049 2.0049 2.0498 1.0639 1.0639 1.0128 1.0128
0.9221 0.9221 0.7484 0.1908 0.1908 0.5823 0.5823 0.6248 0.6248 0.5689
0.5689 0.3763 0.3763 0.4176 0.4119 0.0982 0.0982 0.3144 0.3144 0.3249
0.3220 0.1616 0.1653 0.1653 0.1767 0.2343 0.2343 0.2187 0.2187 0.2715
0.2444 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.75295487
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403764.25310983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.17062363
PAW double counting = 66566.12992221 -64946.32444204
entropy T*S EENTRO = -0.00199275
eigenvalues EBANDS = -2479.65524674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.19803542 eV
energy without entropy = -403.19604267 energy(sigma->0) = -403.19737117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17064
total energy-change (2. order) :-0.1069896E+00 (-0.3902319E-02)
number of electron 674.0000014 magnetization 1.0672180
augmentation part 200.4811172 magnetization 1.0128911
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.218355 electrons x Angstroem
Tr[quadrupol] -14472.015557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001395 eV
added-field ion interaction -14.245505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32663E+00 rms(broyden)= 0.32652E+00
rms(prec ) = 0.33358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7450
3.0850 3.0850 3.1873 1.7393 1.7393 1.6956 1.6956 1.1810 1.1810 0.9405
0.9405 0.7940 0.7940 0.6379 0.6379 0.1900 0.1900 0.7140 0.6112 0.6112
0.5925 0.3995 0.3995 0.4407 0.4233 0.0960 0.0960 0.3409 0.3409 0.3169
0.3169 0.1616 0.1654 0.1654 0.1761 0.2464 0.2464 0.2034 0.2141 0.2329
0.2871 0.2547 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.40537064
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403755.91740970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.00785784
PAW double counting = 66573.42331457 -64953.69509754
entropy T*S EENTRO = 0.00021174
eigenvalues EBANDS = -2488.51252774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.30502497 eV
energy without entropy = -403.30523671 energy(sigma->0) = -403.30509555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17430
total energy-change (2. order) :-0.3086513E+00 (-0.2062485E-01)
number of electron 674.0000014 magnetization 0.9937059
augmentation part 200.4178249 magnetization 0.8114632
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.212614 electrons x Angstroem
Tr[quadrupol] -14471.645048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001322 eV
added-field ion interaction -13.870990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22631E+00 rms(broyden)= 0.22623E+00
rms(prec ) = 0.22994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7431
4.1879 2.9282 2.9282 1.8905 1.6586 1.6586 1.1918 1.1918 1.2167 0.9206
0.9206 0.7955 0.7955 0.6121 0.6121 0.1774 0.1774 0.7458 0.6016 0.6016
0.6098 0.5595 0.0973 0.0973 0.4278 0.4078 0.4078 0.3629 0.3629 0.3393
0.3120 0.3120 0.1621 0.1621 0.1640 0.1759 0.2478 0.2478 0.2006 0.2098
0.2302 0.2463 0.2644 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.77995847
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403755.29430286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.76725910
PAW double counting = 66556.38713355 -64936.68202816
entropy T*S EENTRO = 0.00149277
eigenvalues EBANDS = -2489.55644440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.61367630 eV
energy without entropy = -403.61516907 energy(sigma->0) = -403.61417389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14647
total energy-change (2. order) :-0.1134754E+00 (-0.8814028E-03)
number of electron 674.0000014 magnetization 1.2532037
augmentation part 200.4127002 magnetization 1.0730162
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.205799 electrons x Angstroem
Tr[quadrupol] -14471.503846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001239 eV
added-field ion interaction -12.812340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20992E+00 rms(broyden)= 0.20992E+00
rms(prec ) = 0.21229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6826
4.2944 2.0354 2.0354 1.4520 1.4520 0.8758 0.8758 1.0010 1.0010 1.0688
1.0688 0.8331 0.8331 0.1767 0.1518 0.5778 0.5778 0.6504 0.5518 0.5518
0.4820 0.0941 0.0941 0.4299 0.3451 0.3451 0.3621 0.3621 0.1618 0.1618
0.1644 0.1905 0.2348 0.2348 0.2142 0.3043 0.2479 0.2587 0.2704 0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.83869140
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403751.81280003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.62153062
PAW double counting = 66547.81473185 -64928.07282364
entropy T*S EENTRO = 0.00100439
eigenvalues EBANDS = -2494.10074154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.72715172 eV
energy without entropy = -403.72815611 energy(sigma->0) = -403.72748652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16401
total energy-change (2. order) :-0.6091023E-01 (-0.4084789E-02)
number of electron 674.0000014 magnetization 1.5114987
augmentation part 200.4054385 magnetization 1.3047367
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.229999 electrons x Angstroem
Tr[quadrupol] -14471.812624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001548 eV
added-field ion interaction -14.318935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15772E+00 rms(broyden)= 0.15769E+00
rms(prec ) = 0.16027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6810
4.1445 2.1699 2.1699 1.4345 1.4345 1.0195 1.0195 0.8693 0.8693 1.2198
0.9035 0.9035 0.9146 0.1611 0.1611 0.5641 0.5641 0.6388 0.5637 0.5637
0.0952 0.0952 0.4751 0.4477 0.3822 0.3822 0.3614 0.3614 0.1612 0.1640
0.1886 0.1886 0.3043 0.2682 0.2682 0.2185 0.2185 0.2812 0.2692 0.2511
0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.33178833
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403759.12767149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.55371119
PAW double counting = 66536.89741193 -64917.16008224
entropy T*S EENTRO = 0.00207449
eigenvalues EBANDS = -2485.26854940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.78806196 eV
energy without entropy = -403.79013645 energy(sigma->0) = -403.78875345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14585
total energy-change (2. order) :-0.5787916E-01 (-0.6500062E-03)
number of electron 674.0000014 magnetization 2.1539574
augmentation part 200.3926033 magnetization 1.8851459
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.217187 electrons x Angstroem
Tr[quadrupol] -14471.543049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001380 eV
added-field ion interaction -13.521287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13833E+00 rms(broyden)= 0.13833E+00
rms(prec ) = 0.14160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6954
3.6627 2.4873 2.4873 1.4649 1.4649 1.5063 1.0501 1.0501 0.8551 0.8551
1.0034 1.0034 0.7878 0.7878 0.2052 0.2052 0.5765 0.5765 0.5692 0.5692
0.5847 0.5180 0.0944 0.0944 0.3879 0.3666 0.3666 0.3316 0.3316 0.3096
0.1613 0.1640 0.1851 0.1851 0.2026 0.2130 0.2130 0.2838 0.2678 0.2678
0.2573 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.12960376
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403754.95303860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.47450222
PAW double counting = 66534.26308861 -64914.49784731
entropy T*S EENTRO = 0.00182358
eigenvalues EBANDS = -2490.24732860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.84594112 eV
energy without entropy = -403.84776469 energy(sigma->0) = -403.84654897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16173
total energy-change (2. order) :-0.5485174E-01 (-0.1729999E-02)
number of electron 674.0000014 magnetization 1.1766993
augmentation part 200.3734595 magnetization 0.7374027
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.169932 electrons x Angstroem
Tr[quadrupol] -14470.597601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000845 eV
added-field ion interaction -10.072354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11761E+00 rms(broyden)= 0.11760E+00
rms(prec ) = 0.12030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7074
3.9653 2.3784 2.3784 1.9733 1.4439 1.4439 1.0114 1.0114 0.8468 0.8468
1.0568 1.0568 0.8806 0.8806 0.2023 0.2023 0.5935 0.5935 0.6185 0.6009
0.6009 0.4620 0.4620 0.0981 0.0981 0.3962 0.3962 0.3585 0.1612 0.1641
0.1834 0.1834 0.3127 0.3062 0.3062 0.1933 0.2125 0.2165 0.2768 0.2768
0.2547 0.2547 0.2576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.57907245
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403737.65842349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.33536220
PAW double counting = 66525.25977726 -64905.38333121
entropy T*S EENTRO = 0.00215252
eigenvalues EBANDS = -2511.01865782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.90079286 eV
energy without entropy = -403.90294538 energy(sigma->0) = -403.90151037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15699
total energy-change (2. order) :-0.6535953E-01 (-0.1332967E-02)
number of electron 674.0000014 magnetization 1.1913787
augmentation part 200.3728904 magnetization 0.9435912
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.168539 electrons x Angstroem
Tr[quadrupol] -14470.467794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000831 eV
added-field ion interaction -9.486974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11421E+00 rms(broyden)= 0.11420E+00
rms(prec ) = 0.11778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7240
3.9991 2.5106 2.5106 1.9920 1.4908 1.4908 0.8855 0.8855 1.1958 1.1958
1.0503 1.0503 0.8578 0.8578 0.8414 0.5873 0.5873 0.1588 0.1588 0.6084
0.6084 0.5347 0.5347 0.4243 0.0930 0.0930 0.3778 0.3778 0.3358 0.3358
0.3007 0.2768 0.2768 0.1609 0.1643 0.1744 0.1819 0.2088 0.2088 0.2181
0.2814 0.2678 0.2477 0.2557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.16446623
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403732.65720365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.22122880
PAW double counting = 66512.93266596 -64893.03166925
entropy T*S EENTRO = 0.00147300
eigenvalues EBANDS = -2516.58036870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.96615239 eV
energy without entropy = -403.96762538 energy(sigma->0) = -403.96664339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14712
total energy-change (2. order) :-0.5872202E-02 (-0.1113199E-02)
number of electron 674.0000014 magnetization 1.7585321
augmentation part 200.3685171 magnetization 1.4914274
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.156172 electrons x Angstroem
Tr[quadrupol] -14470.166182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000714 eV
added-field ion interaction -8.790807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11848E+00 rms(broyden)= 0.11845E+00
rms(prec ) = 0.12258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6804
4.1318 1.4815 1.4815 1.7651 1.5589 1.0657 1.0657 1.2177 1.2177 1.1909
0.8086 0.8086 0.7084 0.7084 0.6569 0.6205 0.6205 0.0987 0.0987 0.5308
0.1050 0.1050 0.4540 0.4540 0.3655 0.3655 0.3979 0.1608 0.1640 0.1778
0.1811 0.2269 0.2827 0.2827 0.3081 0.2943 0.2767 0.2633 0.2633 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.86075025
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403727.15054249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17895684
PAW double counting = 66517.29776564 -64897.39097251
entropy T*S EENTRO = 0.00148240
eigenvalues EBANDS = -2522.75271996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.97202459 eV
energy without entropy = -403.97350699 energy(sigma->0) = -403.97251872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13761
total energy-change (2. order) : 0.1774101E-01 (-0.4199737E-03)
number of electron 674.0000014 magnetization 1.7949395
augmentation part 200.3645810 magnetization 1.4126870
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.144580 electrons x Angstroem
Tr[quadrupol] -14469.976112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000612 eV
added-field ion interaction -8.138304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12035E+00 rms(broyden)= 0.12033E+00
rms(prec ) = 0.12473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6946
4.0127 2.3892 1.4609 1.4609 1.8366 1.1398 1.1398 1.2649 1.1750 1.1750
0.8387 0.8387 0.7190 0.7190 0.0924 0.0924 0.6355 0.6355 0.6511 0.5446
0.1145 0.1145 0.4530 0.4530 0.3722 0.3722 0.4197 0.1608 0.1632 0.1764
0.1867 0.1867 0.2277 0.2915 0.2915 0.3102 0.2527 0.2905 0.2698 0.2698
0.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.51335516
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403724.82639174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.20347024
PAW double counting = 66531.78966796 -64911.90272660
entropy T*S EENTRO = 0.00183159
eigenvalues EBANDS = -2525.71674541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.95428358 eV
energy without entropy = -403.95611517 energy(sigma->0) = -403.95489411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14017
total energy-change (2. order) : 0.4169346E-02 (-0.7683608E-03)
number of electron 674.0000014 magnetization 1.7237074
augmentation part 200.3595534 magnetization 1.3305953
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.133411 electrons x Angstroem
Tr[quadrupol] -14469.774207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000521 eV
added-field ion interaction -7.111555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12858E+00 rms(broyden)= 0.12855E+00
rms(prec ) = 0.13291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6829
4.0326 2.6773 1.7637 1.2735 1.2735 1.1884 1.1884 1.3433 1.2017 1.2017
0.8444 0.8444 0.7043 0.7043 0.1019 0.6452 0.6452 0.6230 0.0597 0.0597
0.5421 0.4621 0.4621 0.4530 0.3698 0.3698 0.1490 0.1490 0.1761 0.1761
0.1613 0.1613 0.1801 0.2286 0.2882 0.2882 0.3068 0.3068 0.2857 0.2695
0.2695 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.54019569
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403720.96256149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19151527
PAW double counting = 66541.91077418 -64922.03643366
entropy T*S EENTRO = 0.00177363
eigenvalues EBANDS = -2530.57863308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.95011423 eV
energy without entropy = -403.95188786 energy(sigma->0) = -403.95070544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12587
total energy-change (2. order) : 0.6494874E-02 (-0.2826801E-03)
number of electron 674.0000014 magnetization 1.6060118
augmentation part 200.3584247 magnetization 1.2283163
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.130589 electrons x Angstroem
Tr[quadrupol] -14469.720224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000499 eV
added-field ion interaction -6.961146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13415E+00 rms(broyden)= 0.13414E+00
rms(prec ) = 0.13863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7094
4.0921 2.7530 2.0129 0.9066 1.1424 1.1424 1.2701 1.2701 1.3726 1.2056
1.2056 0.8274 0.8274 0.7910 0.7910 0.7027 0.7027 0.6240 0.0814 0.0814
0.5373 0.4529 0.4529 0.3770 0.3770 0.4485 0.1543 0.1543 0.3322 0.3322
0.1604 0.1638 0.1707 0.1797 0.3186 0.3077 0.2860 0.2860 0.2082 0.2278
0.2622 0.2622 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.69062642
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403719.88575025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18945582
PAW double counting = 66545.42236829 -64925.55225026
entropy T*S EENTRO = 0.00168523
eigenvalues EBANDS = -2531.79300983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.94361936 eV
energy without entropy = -403.94530458 energy(sigma->0) = -403.94418110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14962
total energy-change (2. order) :-0.4005143E-01 (-0.2339419E-02)
number of electron 674.0000014 magnetization 1.3752008
augmentation part 200.3605614 magnetization 1.0241232
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.140782 electrons x Angstroem
Tr[quadrupol] -14469.835122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000580 eV
added-field ion interaction -7.504468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11461E+00 rms(broyden)= 0.11454E+00
rms(prec ) = 0.11969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7365
4.2020 2.7747 1.8329 2.1055 1.3300 1.3300 1.0250 1.0250 1.3275 1.2972
1.2972 0.8190 0.8190 0.9202 0.9202 0.7033 0.7033 0.7071 0.5893 0.0704
0.0704 0.4237 0.4237 0.4241 0.4241 0.4213 0.3691 0.3691 0.1535 0.1535
0.1603 0.1642 0.1690 0.1849 0.1809 0.3277 0.2280 0.2951 0.2951 0.2974
0.2520 0.2651 0.2716 0.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.14722355
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403721.66941587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.16654198
PAW double counting = 66528.73247166 -64908.85243035
entropy T*S EENTRO = 0.00155118
eigenvalues EBANDS = -2529.49286817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.98367079 eV
energy without entropy = -403.98522197 energy(sigma->0) = -403.98418785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16378
total energy-change (2. order) :-0.5509740E-01 (-0.4313665E-02)
number of electron 674.0000014 magnetization 1.1384627
augmentation part 200.3713354 magnetization 0.8311635
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.149862 electrons x Angstroem
Tr[quadrupol] -14469.982953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000657 eV
added-field ion interaction -7.541387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94379E-01 rms(broyden)= 0.94217E-01
rms(prec ) = 0.98360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6722
2.6305 2.6305 1.8333 1.2922 1.2922 1.3502 1.3502 0.9273 0.9273 0.3347
0.9738 0.9738 0.8612 0.7803 0.7803 0.6471 0.6471 0.1951 0.1951 0.5919
0.5287 0.5287 0.3296 0.3296 0.1286 0.1286 0.4071 0.3567 0.1641 0.1706
0.1803 0.1852 0.3348 0.3228 0.2897 0.2897 0.2385 0.2438 0.2574 0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.11022650
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403722.81207581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13780986
PAW double counting = 66507.46742152 -64887.58285318
entropy T*S EENTRO = 0.00063272
eigenvalues EBANDS = -2528.34318502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.03876819 eV
energy without entropy = -404.03940091 energy(sigma->0) = -404.03897910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16896
total energy-change (2. order) :-0.2053366E-01 (-0.5881695E-02)
number of electron 674.0000014 magnetization 1.0705461
augmentation part 200.3788338 magnetization 0.8188141
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.164006 electrons x Angstroem
Tr[quadrupol] -14470.124289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000787 eV
added-field ion interaction -7.763779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79233E-01 rms(broyden)= 0.79042E-01
rms(prec ) = 0.82679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6930
2.9351 2.9351 1.8635 1.2495 1.2495 1.5080 0.9793 0.9793 1.3009 0.6727
0.6727 0.9896 0.9896 0.8823 0.7904 0.7904 0.0976 0.6756 0.6756 0.5733
0.0487 0.4690 0.4690 0.4056 0.4056 0.1513 0.1513 0.3613 0.1639 0.1708
0.1777 0.1807 0.3146 0.3146 0.2722 0.2722 0.2902 0.2379 0.2379 0.2548
0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.88770516
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403725.01816024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.16154578
PAW double counting = 66477.94401154 -64858.05324658
entropy T*S EENTRO = -0.00032970
eigenvalues EBANDS = -2525.96408303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.05930185 eV
energy without entropy = -404.05897215 energy(sigma->0) = -404.05919195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15005
total energy-change (2. order) :-0.1006310E-01 (-0.1130643E-02)
number of electron 674.0000014 magnetization 1.0701324
augmentation part 200.3843010 magnetization 0.8276342
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.167077 electrons x Angstroem
Tr[quadrupol] -14470.116096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000817 eV
added-field ion interaction -7.410694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80420E-01 rms(broyden)= 0.80381E-01
rms(prec ) = 0.83370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6925
2.9481 2.9481 1.8459 1.5217 1.2410 1.2410 1.3077 0.9581 0.9581 0.8131
0.8131 1.0495 0.9246 0.9246 0.8172 0.8172 0.7057 0.7057 0.0700 0.6130
0.0273 0.4772 0.4772 0.4024 0.4024 0.1503 0.1503 0.3611 0.1642 0.1706
0.1798 0.1798 0.3066 0.3066 0.3143 0.2871 0.2820 0.2345 0.2345 0.2473
0.2473 0.2580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.24076029
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403724.40009548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.16447848
PAW double counting = 66467.48746127 -64847.59869316
entropy T*S EENTRO = -0.00044869
eigenvalues EBANDS = -2526.94608289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.06936495 eV
energy without entropy = -404.06891625 energy(sigma->0) = -404.06921538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11198
total energy-change (2. order) : 0.8894147E-03 (-0.3457771E-04)
number of electron 674.0000014 magnetization 1.0964580
augmentation part 200.3860901 magnetization 0.8510480
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.166159 electrons x Angstroem
Tr[quadrupol] -14470.124353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000808 eV
added-field ion interaction -6.874202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80792E-01 rms(broyden)= 0.80789E-01
rms(prec ) = 0.83611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6910
2.9440 2.9440 1.8702 1.2292 1.2292 1.4842 0.9756 0.9756 1.3341 0.8930
0.8930 1.0494 0.9321 0.9321 0.8327 0.8327 0.7027 0.7027 0.0908 0.6336
0.5006 0.5006 0.0591 0.4279 0.4279 0.1289 0.1689 0.1689 0.3739 0.1645
0.1695 0.1813 0.1813 0.3414 0.3204 0.3204 0.2913 0.2394 0.2394 0.2429
0.2625 0.2625 0.2599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.77726102
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403723.94546751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.16580277
PAW double counting = 66466.79884062 -64846.90936041
entropy T*S EENTRO = -0.00041121
eigenvalues EBANDS = -2527.93839603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.06847553 eV
energy without entropy = -404.06806432 energy(sigma->0) = -404.06833846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10623
total energy-change (2. order) :-0.1570933E-02 (-0.1849004E-04)
number of electron 674.0000014 magnetization 1.1020503
augmentation part 200.3887400 magnetization 0.8450296
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.164697 electrons x Angstroem
Tr[quadrupol] -14470.101208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000794 eV
added-field ion interaction -6.813725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80526E-01 rms(broyden)= 0.80526E-01
rms(prec ) = 0.82994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6987
2.9751 2.9751 1.8671 1.1322 1.1322 1.2044 1.2044 1.4201 1.2649 0.8550
0.8550 1.1043 1.0404 1.0404 0.9789 0.7056 0.7056 0.7166 0.7166 0.0677
0.6294 0.0292 0.5023 0.4382 0.4382 0.4224 0.1545 0.1545 0.3469 0.3469
0.3217 0.3170 0.2598 0.2598 0.2914 0.2580 0.2580 0.2461 0.2371 0.1639
0.1708 0.1770 0.1770 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.83775245
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403723.47427802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.16721752
PAW double counting = 66464.76541583 -64844.87474115
entropy T*S EENTRO = -0.00022968
eigenvalues EBANDS = -2528.47443864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.07004646 eV
energy without entropy = -404.06981678 energy(sigma->0) = -404.06996990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10989
total energy-change (2. order) :-0.2132879E-02 (-0.4580636E-04)
number of electron 674.0000014 magnetization 1.0651877
augmentation part 200.3922788 magnetization 0.8013325
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.166305 electrons x Angstroem
Tr[quadrupol] -14470.181495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000809 eV
added-field ion interaction -5.391666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82398E-01 rms(broyden)= 0.82396E-01
rms(prec ) = 0.84494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7162
3.1393 3.1393 1.5970 1.5049 1.5049 1.3150 1.0166 1.0166 0.9443 0.9443
1.0868 1.0868 0.9280 0.9280 0.6489 0.6489 0.6787 0.6461 0.6461 0.0490
0.0490 0.4375 0.1658 0.1658 0.4083 0.3600 0.3600 0.2680 0.2680 0.1656
0.1759 0.1808 0.1808 0.3408 0.3142 0.2978 0.2900 0.2645 0.2420 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.25979540
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403723.46125198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.16874165
PAW double counting = 66460.28760155 -64840.39400624
entropy T*S EENTRO = -0.00005862
eigenvalues EBANDS = -2529.91625633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.07217934 eV
energy without entropy = -404.07212072 energy(sigma->0) = -404.07215980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13881
total energy-change (2. order) : 0.3880454E-02 (-0.1838589E-03)
number of electron 674.0000014 magnetization 1.1125819
augmentation part 200.3868915 magnetization 0.8707527
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.167988 electrons x Angstroem
Tr[quadrupol] -14470.233433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000826 eV
added-field ion interaction -6.448657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83081E-01 rms(broyden)= 0.83080E-01
rms(prec ) = 0.86219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7085
3.2341 2.9098 1.5977 1.5977 1.5927 1.0421 1.0421 1.3391 0.9626 0.9626
1.0627 1.0627 0.9225 0.9225 0.6478 0.6478 0.6558 0.6558 0.6637 0.0573
0.0573 0.1657 0.1657 0.4378 0.4090 0.4090 0.3521 0.3521 0.2704 0.2704
0.1664 0.1712 0.1810 0.1810 0.2046 0.2391 0.2513 0.2686 0.3096 0.3182
0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.20278864
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403725.62822365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17339157
PAW double counting = 66466.92994067 -64847.03298174
entropy T*S EENTRO = -0.00029016
eigenvalues EBANDS = -2526.69617943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.06829889 eV
energy without entropy = -404.06800873 energy(sigma->0) = -404.06820217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13283
total energy-change (2. order) :-0.1048960E-01 (-0.1433553E-03)
number of electron 674.0000014 magnetization 0.9384685
augmentation part 200.3852175 magnetization 0.6795460
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.159522 electrons x Angstroem
Tr[quadrupol] -14470.036508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000744 eV
added-field ion interaction -6.123660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78555E-01 rms(broyden)= 0.78551E-01
rms(prec ) = 0.81442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7170
2.9910 2.9910 1.8843 1.2047 1.2047 1.4504 1.4504 1.5106 0.9819 0.9819
0.9734 0.9734 0.9931 0.9931 0.6840 0.6840 0.7142 0.6884 0.6884 0.0849
0.0849 0.5318 0.2060 0.2060 0.4150 0.4150 0.4099 0.4099 0.1790 0.1790
0.1644 0.1701 0.1827 0.2351 0.2351 0.3187 0.3096 0.2892 0.2892 0.2373
0.2668 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.52786643
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403722.09506369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.15234723
PAW double counting = 66470.17604478 -64850.27619053
entropy T*S EENTRO = -0.00016171
eigenvalues EBANDS = -2530.54688623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.07878849 eV
energy without entropy = -404.07862678 energy(sigma->0) = -404.07873458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15371
total energy-change (2. order) :-0.2035434E-01 (-0.5740594E-03)
number of electron 674.0000014 magnetization 0.6572143
augmentation part 200.3745768 magnetization 0.4556170
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.166770 electrons x Angstroem
Tr[quadrupol] -14470.091335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000814 eV
added-field ion interaction -4.909182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83009E-01 rms(broyden)= 0.83004E-01
rms(prec ) = 0.87641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7265
3.1791 3.0133 2.0320 1.5677 1.4090 1.4090 1.2679 1.2679 1.0699 1.0699
0.9336 0.9336 0.9938 0.9938 0.8259 0.6634 0.6634 0.7021 0.7021 0.0804
0.0804 0.2845 0.2845 0.5583 0.4182 0.4182 0.4252 0.4252 0.3467 0.1541
0.1668 0.1668 0.1698 0.1837 0.1940 0.3100 0.2933 0.2933 0.2743 0.2743
0.2444 0.2489 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.74227520
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403722.85539161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14010087
PAW double counting = 66461.17300776 -64841.27716629
entropy T*S EENTRO = -0.00094878
eigenvalues EBANDS = -2531.00427520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.09914283 eV
energy without entropy = -404.09819405 energy(sigma->0) = -404.09882657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16663
total energy-change (2. order) : 0.5551820E-02 (-0.1649059E-02)
number of electron 674.0000014 magnetization 0.5607329
augmentation part 200.3627842 magnetization 0.4418157
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.174559 electrons x Angstroem
Tr[quadrupol] -14470.009756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000891 eV
added-field ion interaction -4.617660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92778E-01 rms(broyden)= 0.92766E-01
rms(prec ) = 0.99668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
3.5196 2.5760 1.4516 1.4516 1.6350 1.5662 1.3743 1.3743 1.0568 1.0568
1.1220 1.0927 0.7998 0.7998 0.8441 0.4078 0.4078 0.7231 0.0772 0.0772
0.6818 0.5628 0.5628 0.4179 0.4179 0.5224 0.5224 0.4222 0.1229 0.1639
0.1707 0.1707 0.1831 0.1956 0.3385 0.3290 0.3290 0.3096 0.2457 0.2457
0.2747 0.2747 0.2535 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.03371976
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403722.83359417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.15529545
PAW double counting = 66452.46999075 -64832.57810989
entropy T*S EENTRO = -0.00115319
eigenvalues EBANDS = -2531.32299495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.09359101 eV
energy without entropy = -404.09243782 energy(sigma->0) = -404.09320661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16323
total energy-change (2. order) :-0.3178669E-01 (-0.1914364E-02)
number of electron 674.0000014 magnetization 0.3091014
augmentation part 200.3449753 magnetization 0.2249463
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.162955 electrons x Angstroem
Tr[quadrupol] -14469.761226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000777 eV
added-field ion interaction -3.824494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81137E-01 rms(broyden)= 0.81097E-01
rms(prec ) = 0.92751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7224
3.9896 1.7252 1.7252 1.6985 1.1470 1.1470 1.3105 1.2435 1.0759 1.0759
1.0394 0.9763 0.9763 0.8166 0.8166 0.6557 0.6557 0.5826 0.5826 0.2884
0.2884 0.0838 0.0838 0.5189 0.4543 0.4543 0.1626 0.1720 0.1720 0.1783
0.1905 0.3377 0.2997 0.2997 0.3145 0.3145 0.2855 0.2489 0.2489 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.82700021
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403718.68019119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.11339793
PAW double counting = 66470.24930067 -64850.36119534
entropy T*S EENTRO = -0.00105483
eigenvalues EBANDS = -2536.25589037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.12537770 eV
energy without entropy = -404.12432287 energy(sigma->0) = -404.12502609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17302
total energy-change (2. order) : 0.2359497E-02 (-0.2641028E-02)
number of electron 674.0000014 magnetization 0.2556677
augmentation part 200.3177532 magnetization 0.2570466
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.164565 electrons x Angstroem
Tr[quadrupol] -14469.796098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000792 eV
added-field ion interaction -3.862267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92289E-01 rms(broyden)= 0.92204E-01
rms(prec ) = 0.10775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7312
3.9959 1.9719 1.9719 1.3576 1.3576 1.6278 1.3057 1.2527 0.9974 0.9974
1.0348 0.9879 0.9879 0.8289 0.8289 0.6790 0.6790 0.5943 0.5943 0.2332
0.2332 0.0833 0.0833 0.5229 0.4515 0.4515 0.3950 0.3308 0.3308 0.1620
0.1890 0.1699 0.1755 0.1738 0.3211 0.3147 0.2791 0.2791 0.2419 0.2491
0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.78921135
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403721.16652707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.11167095
PAW double counting = 66489.11713189 -64869.23428078
entropy T*S EENTRO = -0.00069407
eigenvalues EBANDS = -2533.72278569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.12301820 eV
energy without entropy = -404.12232413 energy(sigma->0) = -404.12278684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16401
total energy-change (2. order) :-0.2997741E-01 (-0.1175455E-02)
number of electron 674.0000014 magnetization 0.2038499
augmentation part 200.3038616 magnetization 0.2211418
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.158478 electrons x Angstroem
Tr[quadrupol] -14469.561936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000735 eV
added-field ion interaction -3.719409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97204E-01 rms(broyden)= 0.97141E-01
rms(prec ) = 0.11656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7559
3.9873 2.5518 2.5518 1.3430 1.3430 1.5630 1.3965 1.2770 0.9986 0.9986
1.0268 1.0076 1.0076 0.8662 0.8662 0.7882 0.7079 0.5940 0.5940 0.0819
0.0819 0.5595 0.2499 0.2499 0.4503 0.4503 0.4246 0.3361 0.3361 0.1607
0.1699 0.1755 0.1736 0.3289 0.3161 0.1892 0.2326 0.2326 0.2505 0.2801
0.2801 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.93212720
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403717.78674625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07045535
PAW double counting = 66500.28063202 -64880.40238274
entropy T*S EENTRO = -0.00039768
eigenvalues EBANDS = -2537.22993874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.15299561 eV
energy without entropy = -404.15259793 energy(sigma->0) = -404.15286305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15620
total energy-change (2. order) :-0.1914410E-01 (-0.5875082E-03)
number of electron 674.0000014 magnetization 0.1978171
augmentation part 200.3019395 magnetization 0.2184190
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.152036 electrons x Angstroem
Tr[quadrupol] -14469.384584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000676 eV
added-field ion interaction -3.568220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99978E-01 rms(broyden)= 0.99943E-01
rms(prec ) = 0.11952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7746
3.9794 3.0021 3.0021 1.5316 1.5316 1.3024 1.3024 1.0812 1.0812 1.2608
1.0522 1.0522 1.0338 0.8075 0.8075 0.7891 0.7891 0.5763 0.5763 0.0848
0.0848 0.4118 0.4118 0.5237 0.4372 0.4372 0.3859 0.3859 0.1556 0.1683
0.1683 0.1751 0.1869 0.2074 0.2074 0.3346 0.3225 0.3225 0.2512 0.2599
0.2599 0.2822 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.08337477
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403714.42074420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03706913
PAW double counting = 66507.42762875 -64887.54398206
entropy T*S EENTRO = -0.00037473
eigenvalues EBANDS = -2540.73836661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.17213972 eV
energy without entropy = -404.17176499 energy(sigma->0) = -404.17201481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17004
total energy-change (2. order) :-0.3055658E-01 (-0.1921846E-02)
number of electron 674.0000014 magnetization 0.1480386
augmentation part 200.2989426 magnetization 0.1583850
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.131754 electrons x Angstroem
Tr[quadrupol] -14468.964611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000508 eV
added-field ion interaction -3.092207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10225E+00 rms(broyden)= 0.10215E+00
rms(prec ) = 0.12164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7978
4.4683 3.2151 3.2151 1.5757 1.5757 1.3969 1.3969 1.0634 1.0634 1.2471
1.0877 1.0877 1.0330 0.8065 0.8065 0.7441 0.7441 0.5831 0.5831 0.6361
0.6361 0.0893 0.0893 0.4758 0.4758 0.4622 0.3470 0.3470 0.1561 0.1670
0.1670 0.1744 0.1886 0.1801 0.2217 0.2722 0.2722 0.3368 0.3077 0.3077
0.3027 0.2509 0.2788 0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.55955634
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403706.55257407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.97338054
PAW double counting = 66523.47621043 -64903.57809507
entropy T*S EENTRO = -0.00027760
eigenvalues EBANDS = -2549.06415210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.20269630 eV
energy without entropy = -404.20241870 energy(sigma->0) = -404.20260376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17358
total energy-change (2. order) :-0.3356287E-01 (-0.3313253E-02)
number of electron 674.0000014 magnetization 0.1675021
augmentation part 200.3112386 magnetization 0.1839123
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.101189 electrons x Angstroem
Tr[quadrupol] -14468.376341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000300 eV
added-field ion interaction -2.978670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10447E+00 rms(broyden)= 0.10421E+00
rms(prec ) = 0.11940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7651
4.5882 2.6161 2.6161 1.3632 1.3632 1.6017 1.2000 1.2000 1.0286 0.9643
0.9643 0.8876 0.8876 0.7115 0.7115 0.7032 0.7032 0.6778 0.1005 0.1005
0.4728 0.3840 0.3840 0.4332 0.1282 0.3729 0.3729 0.3496 0.1675 0.1675
0.1878 0.1878 0.1775 0.1799 0.2950 0.2950 0.2808 0.2558 0.2577 0.2659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.67330114
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403695.47024999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90352490
PAW double counting = 66542.96475407 -64923.04839066
entropy T*S EENTRO = -0.00067168
eigenvalues EBANDS = -2560.24178219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.23625917 eV
energy without entropy = -404.23558749 energy(sigma->0) = -404.23603528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15268
total energy-change (2. order) :-0.1439424E-01 (-0.3987025E-03)
number of electron 674.0000014 magnetization 0.1474555
augmentation part 200.3227871 magnetization 0.1612607
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.091660 electrons x Angstroem
Tr[quadrupol] -14468.259774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000246 eV
added-field ion interaction -2.971654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10877E+00 rms(broyden)= 0.10870E+00
rms(prec ) = 0.12015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7767
5.0985 2.5223 2.5223 1.4287 1.4287 1.6340 1.2565 1.2565 1.0770 0.9828
0.9828 0.8759 0.8759 0.7426 0.7426 0.7367 0.7367 0.1112 0.1112 0.6335
0.4260 0.4260 0.4814 0.4814 0.4009 0.3768 0.3438 0.1396 0.1641 0.1719
0.1719 0.1744 0.1906 0.1881 0.2940 0.2940 0.2984 0.2813 0.2683 0.2571
0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.68037137
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403692.85950507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.88584391
PAW double counting = 66546.45565889 -64926.53146817
entropy T*S EENTRO = -0.00102620
eigenvalues EBANDS = -2562.86378338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.25065342 eV
energy without entropy = -404.24962722 energy(sigma->0) = -404.25031135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16617
total energy-change (2. order) :-0.1326877E-01 (-0.1536525E-02)
number of electron 674.0000014 magnetization 0.1512604
augmentation part 200.3457121 magnetization 0.2179737
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.076546 electrons x Angstroem
Tr[quadrupol] -14467.970732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction -2.710037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15106E+00 rms(broyden)= 0.15089E+00
rms(prec ) = 0.15960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7725
5.0953 2.3406 2.3406 1.9136 1.6407 1.6407 1.1186 1.1186 1.1530 1.1530
1.1434 0.8784 0.8784 0.1307 0.7238 0.7238 0.6382 0.6382 0.6070 0.6070
0.5480 0.1041 0.1041 0.4395 0.3879 0.3879 0.3705 0.1649 0.1663 0.1745
0.1797 0.1929 0.1929 0.3421 0.2521 0.2521 0.3016 0.3016 0.2993 0.2804
0.2615 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.94206213
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403687.37240028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87428491
PAW double counting = 66562.77097467 -64942.84146379
entropy T*S EENTRO = -0.00171415
eigenvalues EBANDS = -2568.61892090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.26392218 eV
energy without entropy = -404.26220803 energy(sigma->0) = -404.26335080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13072
total energy-change (2. order) :-0.2407125E-02 (-0.2661239E-03)
number of electron 674.0000014 magnetization 0.1632434
augmentation part 200.3375524 magnetization 0.2043006
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.080263 electrons x Angstroem
Tr[quadrupol] -14468.024530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction -2.841620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13020E+00 rms(broyden)= 0.13019E+00
rms(prec ) = 0.13976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7874
5.1064 2.0706 2.0706 2.3039 2.3039 1.9088 1.1462 1.1462 1.1623 1.1623
1.0969 0.1629 0.8765 0.8765 0.6071 0.6071 0.7319 0.6928 0.6928 0.6138
0.6138 0.4523 0.4523 0.0812 0.0812 0.4107 0.4107 0.3680 0.3464 0.3464
0.1640 0.1668 0.1740 0.1757 0.1897 0.1868 0.2991 0.2809 0.2809 0.2734
0.2611 0.2546 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.81046241
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403688.45069226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86777796
PAW double counting = 66555.83374197 -64935.90565017
entropy T*S EENTRO = -0.00158316
eigenvalues EBANDS = -2567.40364129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.26632931 eV
energy without entropy = -404.26474615 energy(sigma->0) = -404.26580159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11126
total energy-change (2. order) :-0.3377045E-02 (-0.5716750E-04)
number of electron 674.0000014 magnetization 0.1883402
augmentation part 200.3375147 magnetization 0.2165352
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.080637 electrons x Angstroem
Tr[quadrupol] -14468.034231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction -2.854888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12333E+00 rms(broyden)= 0.12332E+00
rms(prec ) = 0.13297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8051
5.0989 2.4163 2.4163 2.3219 2.3219 2.0045 1.0900 1.0900 1.2400 1.1187
1.1187 0.1920 0.8841 0.8841 0.6864 0.6864 0.7755 0.7755 0.6517 0.6517
0.6728 0.4759 0.4759 0.0977 0.0977 0.4271 0.4271 0.3725 0.3725 0.1639
0.1639 0.1743 0.1818 0.1879 0.1879 0.3258 0.3016 0.3016 0.2558 0.2558
0.2856 0.2751 0.2565 0.2614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.79719252
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403688.48211162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86333105
PAW double counting = 66552.73383864 -64932.80680016
entropy T*S EENTRO = -0.00160140
eigenvalues EBANDS = -2567.35681061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.26970635 eV
energy without entropy = -404.26810496 energy(sigma->0) = -404.26917255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15861
total energy-change (2. order) :-0.2151257E-01 (-0.8133306E-03)
number of electron 674.0000014 magnetization 0.2571557
augmentation part 200.3404150 magnetization 0.2321991
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.082311 electrons x Angstroem
Tr[quadrupol] -14468.073880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction -2.914160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99320E-01 rms(broyden)= 0.99205E-01
rms(prec ) = 0.10827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7834
5.4222 2.7136 2.7136 1.5383 1.5383 1.2627 1.2627 1.0840 1.0840 1.1214
1.1214 0.6415 0.6415 0.8641 0.8067 0.1468 0.6256 0.6249 0.5596 0.4594
0.3639 0.3639 0.1830 0.1830 0.3786 0.2619 0.2619 0.3303 0.3303 0.1599
0.1699 0.1729 0.1775 0.2091 0.1909 0.2485 0.2964 0.2649 0.2811 0.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.73791288
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403688.59435671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83772863
PAW double counting = 66537.38646467 -64917.46187190
entropy T*S EENTRO = -0.00159176
eigenvalues EBANDS = -2567.17875995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.29121892 eV
energy without entropy = -404.28962716 energy(sigma->0) = -404.29068833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14530
total energy-change (2. order) :-0.3362528E-01 (-0.1999100E-03)
number of electron 674.0000014 magnetization 0.3183587
augmentation part 200.3629070 magnetization 0.2331421
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.077484 electrons x Angstroem
Tr[quadrupol] -14467.991337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction -2.743246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93255E-01 rms(broyden)= 0.93212E-01
rms(prec ) = 0.99196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7639
5.4916 1.9936 1.9936 1.7672 1.7672 1.3538 1.3538 1.0585 1.0585 1.1044
1.1044 0.2450 0.7568 0.7568 0.2045 0.2045 0.8543 0.7982 0.6187 0.6187
0.5087 0.5087 0.5438 0.4464 0.1163 0.3698 0.3698 0.1901 0.1879 0.1655
0.1677 0.1726 0.1767 0.3234 0.3234 0.2558 0.2558 0.2653 0.2801 0.2948
0.2948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.90884931
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403685.73626977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80002880
PAW double counting = 66527.85982444 -64907.93502555
entropy T*S EENTRO = -0.00168362
eigenvalues EBANDS = -2570.20382304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.32484420 eV
energy without entropy = -404.32316058 energy(sigma->0) = -404.32428299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14520
total energy-change (2. order) :-0.3776209E-01 (-0.3148374E-03)
number of electron 674.0000014 magnetization 0.3151481
augmentation part 200.3677789 magnetization 0.1794640
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.078775 electrons x Angstroem
Tr[quadrupol] -14467.999079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000182 eV
added-field ion interaction -2.318900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75564E-01 rms(broyden)= 0.75505E-01
rms(prec ) = 0.80354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7803
5.7391 2.5407 2.2106 1.7007 1.4714 1.4714 1.0275 1.0275 1.3313 0.3951
1.0330 1.0330 0.9119 0.9119 0.1926 0.1926 0.8438 0.5936 0.5936 0.7307
0.6294 0.5817 0.5817 0.4290 0.1186 0.4088 0.3895 0.3408 0.3267 0.3267
0.1896 0.1879 0.1644 0.1708 0.1708 0.1768 0.2953 0.2879 0.2794 0.2560
0.2560 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.33318980
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403685.64341441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76772110
PAW double counting = 66514.97741248 -64895.06317972
entropy T*S EENTRO = -0.00098982
eigenvalues EBANDS = -2570.71660096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.36260630 eV
energy without entropy = -404.36161648 energy(sigma->0) = -404.36227636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16791
total energy-change (2. order) :-0.5293875E-01 (-0.1401781E-02)
number of electron 674.0000014 magnetization 0.2844900
augmentation part 200.3799382 magnetization 0.1066498
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.088531 electrons x Angstroem
Tr[quadrupol] -14467.863508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction -6.039954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55338E-01 rms(broyden)= 0.55088E-01
rms(prec ) = 0.58305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7939
6.4373 2.1885 2.1885 2.0857 1.0982 1.0982 1.4721 1.4721 1.3504 0.3488
1.0216 1.0216 0.9756 0.9756 0.2176 0.2176 0.5624 0.5624 0.7511 0.6879
0.6879 0.6211 0.6211 0.4594 0.4594 0.1200 0.4013 0.3790 0.1881 0.1881
0.1645 0.1709 0.1709 0.1759 0.3492 0.3149 0.3149 0.2923 0.2872 0.2735
0.2551 0.2551 0.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.61208767
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403686.62978547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73401960
PAW double counting = 66491.67424715 -64871.77304744
entropy T*S EENTRO = 0.00010468
eigenvalues EBANDS = -2566.01642647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.41554505 eV
energy without entropy = -404.41564973 energy(sigma->0) = -404.41557994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13717
total energy-change (2. order) :-0.3876818E-01 (-0.1062700E-03)
number of electron 674.0000014 magnetization 0.2600406
augmentation part 200.3817433 magnetization 0.0806661
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.091378 electrons x Angstroem
Tr[quadrupol] -14467.739729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000244 eV
added-field ion interaction -7.597376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48771E-01 rms(broyden)= 0.48745E-01
rms(prec ) = 0.51766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8415
7.6858 2.4026 2.4026 1.5202 1.5202 1.9423 1.3485 1.3485 1.3911 0.3500
1.0673 1.0673 0.9273 0.9273 0.6162 0.6162 0.8200 0.8200 0.7550 0.1975
0.1975 0.5883 0.5615 0.5615 0.4494 0.4494 0.1230 0.1877 0.1870 0.1652
0.1710 0.1710 0.1761 0.3738 0.3668 0.3271 0.3271 0.2510 0.2554 0.2554
0.2706 0.2871 0.2914 0.3047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.05465052
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403685.75116849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69774435
PAW double counting = 66486.22415344 -64866.32417507
entropy T*S EENTRO = 0.00019363
eigenvalues EBANDS = -2565.33896684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.45431323 eV
energy without entropy = -404.45450687 energy(sigma->0) = -404.45437778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11781
total energy-change (2. order) :-0.2855397E-01 (-0.4679825E-04)
number of electron 674.0000014 magnetization 0.2960399
augmentation part 200.3771279 magnetization 0.1248437
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.094817 electrons x Angstroem
Tr[quadrupol] -14467.672639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000263 eV
added-field ion interaction -8.449080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39280E-01 rms(broyden)= 0.39277E-01
rms(prec ) = 0.43345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8198
6.8267 2.3056 2.3056 1.5508 1.4156 1.2652 1.2652 1.2245 0.9040 0.9040
0.7362 0.7362 1.0610 0.9910 0.8758 0.7373 0.7373 0.0934 0.6286 0.5779
0.5532 0.4362 0.4362 0.1122 0.3950 0.3604 0.3390 0.1666 0.1707 0.1707
0.1801 0.1921 0.1843 0.3164 0.3006 0.2920 0.2546 0.2603 0.2603 0.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.20292836
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403685.62920987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.66702835
PAW double counting = 66482.23623309 -64862.33566202
entropy T*S EENTRO = -0.00000139
eigenvalues EBANDS = -2564.60743895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.48286721 eV
energy without entropy = -404.48286581 energy(sigma->0) = -404.48286674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17172
total energy-change (2. order) :-0.8427775E-02 (-0.2541639E-02)
number of electron 674.0000014 magnetization 0.2547540
augmentation part 200.4036352 magnetization 0.0325661
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.112137 electrons x Angstroem
Tr[quadrupol] -14467.798848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000368 eV
added-field ion interaction -9.992384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12414E-01 rms(broyden)= 0.11290E-01
rms(prec ) = 0.11787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8131
6.9757 2.1862 2.1862 1.5884 1.4048 1.2526 1.2526 1.2493 0.9853 0.9853
1.1241 0.7303 0.7303 0.9409 0.8819 0.7514 0.7514 0.0929 0.6481 0.5998
0.5542 0.4802 0.4296 0.4296 0.1124 0.3700 0.1662 0.1755 0.1712 0.1712
0.1864 0.1929 0.3375 0.3235 0.2988 0.2970 0.2543 0.2591 0.2591 0.2747
0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.65951938
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403688.67762341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69731992
PAW double counting = 66444.68200075 -64824.79615499
entropy T*S EENTRO = 0.00166998
eigenvalues EBANDS = -2560.04128184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.49129498 eV
energy without entropy = -404.49296496 energy(sigma->0) = -404.49185164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12677
total energy-change (2. order) :-0.5751971E-02 (-0.6671720E-04)
number of electron 674.0000014 magnetization 0.2306167
augmentation part 200.4054407 magnetization 0.0175417
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.113069 electrons x Angstroem
Tr[quadrupol] -14467.817551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction -10.075439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92079E-02 rms(broyden)= 0.91395E-02
rms(prec ) = 0.93921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8180
6.9779 2.1761 2.1761 1.8600 1.4130 1.2466 1.2466 1.0982 1.0982 1.1486
1.1486 0.7222 0.7222 0.9502 0.9502 0.0931 0.8318 0.6484 0.6484 0.6595
0.6033 0.5483 0.4441 0.4441 0.1099 0.3681 0.3378 0.3378 0.1922 0.1858
0.1778 0.1665 0.1701 0.1706 0.3379 0.3156 0.2526 0.2598 0.2598 0.2718
0.2898 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.57645771
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403688.64621572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69091320
PAW double counting = 66445.43685861 -64825.54740767
entropy T*S EENTRO = 0.00166589
eigenvalues EBANDS = -2559.99257419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.49704695 eV
energy without entropy = -404.49871284 energy(sigma->0) = -404.49760225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9235
total energy-change (2. order) :-0.2129146E-02 (-0.1483986E-04)
number of electron 674.0000014 magnetization 0.2092624
augmentation part 200.4068628 magnetization 0.0018086
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.113808 electrons x Angstroem
Tr[quadrupol] -14467.828065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000379 eV
added-field ion interaction -10.141314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89848E-02 rms(broyden)= 0.89834E-02
rms(prec ) = 0.92283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8296
7.0012 2.2750 2.2170 2.2170 1.3359 1.3359 1.3819 1.2589 1.2589 0.7533
0.7533 0.9023 0.9023 1.0376 1.0376 0.0929 0.8454 0.6695 0.6695 0.6804
0.5988 0.5480 0.4928 0.4928 0.1112 0.3962 0.3962 0.3687 0.1669 0.1683
0.1705 0.1780 0.1865 0.1934 0.3482 0.3163 0.2513 0.2595 0.2595 0.2741
0.2741 0.3034 0.2915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.51057751
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403688.65246551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68562630
PAW double counting = 66446.35113118 -64826.46074841
entropy T*S EENTRO = 0.00171586
eigenvalues EBANDS = -2559.91826824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.49917610 eV
energy without entropy = -404.50089195 energy(sigma->0) = -404.49974805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10364
total energy-change (2. order) :-0.9568248E-03 (-0.3799166E-04)
number of electron 674.0000014 magnetization 0.2051495
augmentation part 200.4062164 magnetization 0.0035188
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.114464 electrons x Angstroem
Tr[quadrupol] -14467.846180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000383 eV
added-field ion interaction -9.858299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87727E-02 rms(broyden)= 0.87604E-02
rms(prec ) = 0.89175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8325
6.9754 2.4179 2.1573 2.1573 1.4485 1.4485 1.3481 1.3481 1.3517 0.7500
0.7500 0.9185 0.9185 1.0539 0.9789 0.8769 0.0927 0.6829 0.6829 0.6636
0.6636 0.6166 0.5809 0.4708 0.4708 0.1072 0.3716 0.3637 0.3637 0.1689
0.1689 0.1668 0.1783 0.1868 0.1924 0.3297 0.3086 0.3034 0.2810 0.2810
0.2512 0.2580 0.2580 0.2658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.79358858
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403688.74562811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68126322
PAW double counting = 66447.49440581 -64827.60547202
entropy T*S EENTRO = 0.00170762
eigenvalues EBANDS = -2560.10325327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.50013292 eV
energy without entropy = -404.50184054 energy(sigma->0) = -404.50070213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8096
total energy-change (2. order) :-0.1411061E-02 (-0.6037081E-05)
number of electron 674.0000014 magnetization 0.2015602
augmentation part 200.4051073 magnetization 0.0027387
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.116537 electrons x Angstroem
Tr[quadrupol] -14467.887839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction -9.689076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87575E-02 rms(broyden)= 0.87535E-02
rms(prec ) = 0.89789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8274
6.0807 2.7567 2.0109 2.0109 1.4093 1.4093 0.8259 0.8259 1.1645 1.1645
0.8761 0.8761 0.0972 0.9724 0.9724 0.9362 0.8596 0.6648 0.6185 0.6185
0.6037 0.5483 0.1274 0.4295 0.3838 0.3838 0.1677 0.1705 0.1730 0.1804
0.2070 0.2358 0.3282 0.3282 0.3081 0.3045 0.2572 0.2597 0.2782 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.96279736
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403689.41920672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68148448
PAW double counting = 66447.84522697 -64827.95915060
entropy T*S EENTRO = 0.00168652
eigenvalues EBANDS = -2559.59763722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.50154398 eV
energy without entropy = -404.50323051 energy(sigma->0) = -404.50210616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6971
total energy-change (2. order) :-0.6549556E-03 (-0.1640751E-05)
number of electron 674.0000014 magnetization 0.1978512
augmentation part 200.4050120 magnetization 0.0002938
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.118023 electrons x Angstroem
Tr[quadrupol] -14467.905052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000408 eV
added-field ion interaction -9.812613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86829E-02 rms(broyden)= 0.86826E-02
rms(prec ) = 0.89582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8306
6.2566 2.9466 1.9939 1.9939 1.4355 1.4355 0.8210 0.8210 1.1885 0.9478
0.9478 1.0995 1.0555 0.9107 0.9107 0.9276 0.1036 0.6915 0.6915 0.6293
0.5301 0.5301 0.5260 0.1297 0.3876 0.3876 0.3495 0.1673 0.1724 0.1724
0.1806 0.2087 0.2215 0.3203 0.3124 0.3014 0.2922 0.2561 0.2573 0.2737
0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.83924992
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403689.78645254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68174396
PAW double counting = 66447.06833124 -64827.18275516
entropy T*S EENTRO = 0.00167998
eigenvalues EBANDS = -2559.10725157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.50219894 eV
energy without entropy = -404.50387891 energy(sigma->0) = -404.50275893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6814
total energy-change (2. order) :-0.1199138E-02 (-0.1088047E-05)
number of electron 674.0000014 magnetization 0.1935543
augmentation part 200.4041631 magnetization -0.0014034
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.119694 electrons x Angstroem
Tr[quadrupol] -14467.949850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction -9.594434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93706E-02 rms(broyden)= 0.93700E-02
rms(prec ) = 0.97415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8274
6.2034 3.0155 2.0661 2.0661 1.4259 1.4259 1.2987 1.1430 1.1430 0.8610
0.8610 1.0398 1.0398 0.1308 0.9263 0.7886 0.7886 0.6932 0.6932 0.6458
0.5482 0.5030 0.5030 0.4194 0.1304 0.3710 0.2958 0.2958 0.1672 0.1726
0.1722 0.1809 0.2106 0.2177 0.3359 0.3150 0.3150 0.2828 0.2721 0.2721
0.2562 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.05741774
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403690.36382680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68129601
PAW double counting = 66446.85391888 -64826.96833229
entropy T*S EENTRO = 0.00162627
eigenvalues EBANDS = -2558.74875310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.50339808 eV
energy without entropy = -404.50502434 energy(sigma->0) = -404.50394017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7125
total energy-change (2. order) :-0.5673014E-03 (-0.2192510E-05)
number of electron 674.0000014 magnetization 0.1945783
augmentation part 200.4040041 magnetization 0.0007477
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.119680 electrons x Angstroem
Tr[quadrupol] -14468.184067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction -5.308375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10202E-01 rms(broyden)= 0.10201E-01
rms(prec ) = 0.10537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8275
6.1873 2.8113 2.2337 2.2337 1.5304 1.4169 1.4169 1.1177 1.1177 0.9077
0.9077 1.0107 1.0107 0.1117 0.6491 0.6491 0.9060 0.7749 0.7749 0.6453
0.5979 0.5979 0.5508 0.4690 0.1267 0.4096 0.3822 0.3822 0.1672 0.1718
0.1727 0.1797 0.1979 0.2132 0.3142 0.3142 0.2983 0.2983 0.2562 0.2607
0.2607 0.2767 0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.34347655
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403690.64612225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68030320
PAW double counting = 66446.90949698 -64827.02350151
entropy T*S EENTRO = 0.00160480
eigenvalues EBANDS = -2562.75247837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.50396538 eV
energy without entropy = -404.50557018 energy(sigma->0) = -404.50450031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7327
total energy-change (2. order) :-0.4262560E-03 (-0.3899253E-05)
number of electron 674.0000014 magnetization 0.1926720
augmentation part 200.4037384 magnetization -0.0008132
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.120357 electrons x Angstroem
Tr[quadrupol] -14468.283102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000424 eV
added-field ion interaction -3.542927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10945E-01 rms(broyden)= 0.10943E-01
rms(prec ) = 0.11313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8434
6.1101 2.7515 2.7515 2.2402 1.7498 1.4224 1.4224 0.7697 0.7697 0.9935
0.9935 1.1237 1.1237 1.0158 1.0158 0.9382 0.0662 0.7697 0.7697 0.6633
0.6633 0.6430 0.5513 0.5033 0.5033 0.0909 0.3766 0.3766 0.1672 0.1718
0.1727 0.1798 0.1894 0.2095 0.3171 0.3171 0.3085 0.2944 0.2944 0.2546
0.2546 0.2765 0.2699 0.2639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.10892056
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403690.75484011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67907797
PAW double counting = 66447.20813416 -64827.32174257
entropy T*S EENTRO = 0.00159367
eigenvalues EBANDS = -2564.40879053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.50439163 eV
energy without entropy = -404.50598530 energy(sigma->0) = -404.50492286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7036
total energy-change (2. order) :-0.2956437E-03 (-0.3072639E-05)
number of electron 674.0000014 magnetization 0.1928248
augmentation part 200.4036046 magnetization -0.0000561
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.120994 electrons x Angstroem
Tr[quadrupol] -14468.346478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000428 eV
added-field ion interaction -2.478685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12053E-01 rms(broyden)= 0.12051E-01
rms(prec ) = 0.12438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8247
3.5316 3.5316 3.5482 1.7316 1.4091 1.4091 1.4751 1.1294 1.1294 0.7825
0.7825 1.0030 1.0030 0.9130 0.9130 0.8908 0.7781 0.0149 0.6549 0.6070
0.5449 0.4903 0.0900 0.4078 0.4078 0.1674 0.1731 0.1845 0.1931 0.2253
0.3131 0.3131 0.2480 0.2758 0.2758 0.3127 0.3041 0.2866 0.2639 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.17315740
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403690.84107264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67784947
PAW double counting = 66447.32348314 -64827.43641665
entropy T*S EENTRO = 0.00157586
eigenvalues EBANDS = -2565.38651910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.50468728 eV
energy without entropy = -404.50626314 energy(sigma->0) = -404.50521257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6876
total energy-change (2. order) : 0.2285941E-03 (-0.2124334E-05)
number of electron 674.0000014 magnetization 0.1919630
augmentation part 200.4038014 magnetization -0.0015391
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.120490 electrons x Angstroem
Tr[quadrupol] -14468.357261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000425 eV
added-field ion interaction -2.108864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12466E-01 rms(broyden)= 0.12465E-01
rms(prec ) = 0.12792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8185
3.5135 3.5135 3.5561 1.5090 1.5090 1.6745 1.4451 0.8280 0.8280 1.1329
1.1329 0.9849 0.9849 0.9052 0.9052 0.8755 0.8263 0.0044 0.6310 0.6310
0.5722 0.5159 0.1020 0.4073 0.4073 0.1672 0.1722 0.1853 0.1931 0.3519
0.3304 0.3304 0.2243 0.2654 0.2654 0.3154 0.3050 0.2475 0.2634 0.2698
0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.54298183
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403690.66751898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67734751
PAW double counting = 66447.55913362 -64827.67193043
entropy T*S EENTRO = 0.00159442
eigenvalues EBANDS = -2565.92932187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.50445868 eV
energy without entropy = -404.50605310 energy(sigma->0) = -404.50499016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5861
total energy-change (2. order) :-0.4149563E-04 (-0.9964982E-06)
number of electron 674.0000014 magnetization 0.1917924
augmentation part 200.4034844 magnetization -0.0011059
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.120649 electrons x Angstroem
Tr[quadrupol] -14468.341221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction -2.471623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12958E-01 rms(broyden)= 0.12957E-01
rms(prec ) = 0.13313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8209
3.4431 3.4431 3.5743 1.7377 1.5861 1.5861 0.9938 0.9938 1.2665 1.2665
1.1744 0.9292 0.9292 0.9209 0.9209 0.8267 0.8267 0.7311 0.7311 0.5909
0.0395 0.5395 0.1085 0.4466 0.3944 0.3944 0.1687 0.1722 0.1804 0.1881
0.3397 0.3397 0.2186 0.2325 0.2723 0.2723 0.3167 0.3084 0.2632 0.2632
0.2688 0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.18022209
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403690.69675020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67682803
PAW double counting = 66447.65129994 -64827.76401793
entropy T*S EENTRO = 0.00157503
eigenvalues EBANDS = -2565.53691236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.50450018 eV
energy without entropy = -404.50607521 energy(sigma->0) = -404.50502519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4510
total energy-change (2. order) :-0.2641240E-04 (-0.2602347E-06)
number of electron 674.0000014 magnetization 0.1916583
augmentation part 200.4033464 magnetization -0.0010416
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.120657 electrons x Angstroem
Tr[quadrupol] -14468.323365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction -2.831766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13172E-01 rms(broyden)= 0.13171E-01
rms(prec ) = 0.13538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8331
3.6514 3.6514 3.5080 1.6478 1.6478 1.7553 1.2050 1.2050 1.3037 1.3037
1.1573 0.9325 0.9325 0.9066 0.9066 0.8264 0.8264 0.7028 0.7028 0.7056
0.5449 0.0473 0.4671 0.0939 0.3967 0.3967 0.3708 0.1684 0.1740 0.1811
0.1811 0.1928 0.3406 0.3029 0.3029 0.2240 0.3167 0.3085 0.2577 0.2687
0.2687 0.2631 0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.82007914
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403690.69809858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67663108
PAW double counting = 66447.66221485 -64827.77489871
entropy T*S EENTRO = 0.00156796
eigenvalues EBANDS = -2565.17527757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.50452659 eV
energy without entropy = -404.50609456 energy(sigma->0) = -404.50504925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3413
total energy-change (2. order) :-0.1288114E-04 (-0.5332582E-07)
number of electron 674.0000014 magnetization 0.1918218
augmentation part 200.4033587 magnetization -0.0008547
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.120685 electrons x Angstroem
Tr[quadrupol] -14468.323647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction -2.832434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13095E-01 rms(broyden)= 0.13095E-01
rms(prec ) = 0.13462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8249
3.5860 3.5860 3.4708 2.0348 1.7777 1.7777 1.2829 1.2829 1.2237 1.2237
1.1168 0.9566 0.9566 0.9349 0.9349 0.8918 0.7266 0.7106 0.7106 0.6410
0.0218 0.5506 0.1050 0.1050 0.4193 0.4193 0.4247 0.3880 0.1684 0.1757
0.1757 0.1818 0.1926 0.2232 0.3094 0.3094 0.3378 0.3169 0.3096 0.2548
0.2638 0.2717 0.2717 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.81941092
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403690.70649873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67668266
PAW double counting = 66447.65499731 -64827.76769328
entropy T*S EENTRO = 0.00156846
eigenvalues EBANDS = -2565.16626204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.50453947 eV
energy without entropy = -404.50610794 energy(sigma->0) = -404.50506229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2903
total energy-change (2. order) :-0.3286623E-06 (-0.2657461E-07)
number of electron 674.0000014 magnetization 0.1918218
augmentation part 200.4033587 magnetization -0.0008547
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.120661 electrons x Angstroem
Tr[quadrupol] -14468.323457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction -2.831877 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.81996768
Ewald energy TEWEN = 353819.03262191
-Hartree energ DENC = -403690.69831965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67659590
PAW double counting = 66447.64434163 -64827.75702069
entropy T*S EENTRO = 0.00156635
eigenvalues EBANDS = -2565.17492625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.50453980 eV
energy without entropy = -404.50610615 energy(sigma->0) = -404.50506192
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.8758 2 -73.8681 3 -73.8742 4 -73.8647 5 -73.8699
6 -73.8592 7 -73.8696 8 -73.8661 9 -73.8659 10 -73.8726
11 -73.8770 12 -73.8731 13 -73.8649 14 -73.8699 15 -73.8698
16 -73.8668 17 -74.3764 18 -74.3686 19 -74.3726 20 -74.3523
21 -74.3700 22 -74.3574 23 -74.3733 24 -74.3728 25 -74.3663
26 -74.3669 27 -74.3542 28 -74.3557 29 -74.3826 30 -74.3818
31 -74.3582 32 -74.3833 33 -74.3345 34 -74.3065 35 -74.3734
36 -74.3457 37 -74.3396 38 -74.3438 39 -74.3469 40 -74.3446
41 -74.3402 42 -74.3271 43 -74.3368 44 -74.3437 45 -74.3332
46 -74.3455 47 -74.3541 48 -74.3463 49 -73.8577 50 -73.8139
51 -73.8866 52 -73.8508 53 -73.7847 54 -73.8281 55 -73.8077
56 -73.8426 57 -73.8182 58 -73.8147 59 -73.8200 60 -73.8493
61 -73.8395 62 -73.8167 63 -73.8357 64 -73.8400 65 -37.9203
66 -41.9604 67 -41.9168 68 -42.7571 69 -77.6723 70 -77.0119
71 -76.6378 72 -77.8094 73 -95.7757
E-fermi : -0.1763 XC(G=0): -5.0878 alpha+bet : -5.3880
Fermi energy: -0.1762746166
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -22.6338 1.00000
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350 0.1248 -0.00000
351 0.1265 -0.00000
352 0.1302 -0.00000
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384 2.4688 0.00000
385 2.4802 0.00000
386 2.5525 0.00000
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388 2.5678 0.00000
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400 4.4615 0.00000
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402 4.5316 0.00000
403 4.6150 0.00000
404 4.6782 0.00000
405 4.9736 0.00000
406 5.3173 0.00000
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408 5.3943 0.00000
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410 5.4201 0.00000
411 5.4376 0.00000
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423 6.3029 0.00000
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425 6.3948 0.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.81934
E6 (eV) : -20.0044
E8 (eV) : -17.8149
% E8 : 47.11
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 389312.92122388196.80313************ -582.43264 -35.88937 137.81029
Hartree399437.39867398653.02090************ -302.69700 -23.29760 162.12476
E(xc) -2996.11249 -2996.83491 -3014.62534 -0.66890 0.00103 -0.07070
Local ************************805931.61954 852.02513 63.48281 -303.90383
n-local 312.62099 304.58211 239.98351 -8.29385 0.11821 -3.32665
augment 3338.06912 3338.63817 3450.94175 0.61896 -0.74566 0.14307
Kinetic 9892.49287 9896.10983 10197.01879 16.89749 -5.16636 4.47038
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76423 -39.68224 -26.77366 0.01795 0.00618 -0.03489
-------------------------------------------------------------------------------------
Total -20.11457 -41.27887 26.86438 -24.53287 -1.49075 -2.78758
in kB -10.42049 -21.38481 13.91728 -12.70943 -0.77229 -1.44412
external pressure = -5.96 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.127E+00 -.267E-02 0.288E+04 -.106E+00 0.403E-01 -.288E+04 -.174E-01 -.171E-01 -.118E+01 -.234E-02 -.213E-02 0.204E-01
0.284E+00 -.795E-02 0.288E+04 -.284E+00 0.289E-01 -.288E+04 -.875E-02 -.426E-02 -.117E+01 0.238E-02 -.492E-02 0.198E-01
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0.456E+00 -.330E+00 0.288E+04 -.465E+00 0.356E+00 -.288E+04 0.335E-02 -.821E-02 -.120E+01 0.207E-02 -.120E-01 0.234E-01
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0.506E+00 0.505E+00 0.288E+04 -.488E+00 -.505E+00 -.288E+04 -.152E-01 -.931E-02 -.120E+01 0.232E-02 0.860E-02 0.248E-01
0.648E+00 0.273E+00 0.288E+04 -.665E+00 -.275E+00 -.288E+04 0.759E-02 0.108E-02 -.117E+01 0.735E-02 0.279E-02 0.208E-01
0.340E+00 -.528E+00 0.106E+04 -.331E+00 0.519E+00 -.106E+04 -.364E-02 -.149E-01 -.183E+00 -.484E-02 -.295E-03 -.574E-02
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0.177E+01 -.219E+00 0.106E+04 -.177E+01 0.198E+00 -.106E+04 0.570E-02 -.484E-01 -.115E+00 0.120E-03 -.672E-02 -.932E-02
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0.110E+02 0.930E+01 -.777E+03 -.108E+02 -.920E+01 0.777E+03 -.101E+00 -.990E-01 0.277E+00 0.258E-02 -.800E-03 -.468E-01
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0.361E+01 0.663E+01 -.776E+03 -.363E+01 -.664E+01 0.776E+03 0.887E-02 0.125E-01 0.457E+00 0.680E-02 -.696E-02 -.443E-01
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-.861E+01 0.544E+01 -.771E+03 0.860E+01 -.547E+01 0.771E+03 0.135E-01 0.390E-01 0.485E+00 -.154E-01 0.543E-02 -.394E-01
-.631E+01 -.139E+02 -.771E+03 0.630E+01 0.139E+02 0.770E+03 0.760E-02 0.461E-01 0.457E+00 0.441E-02 -.824E-02 -.453E-01
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0.214E+01 -.164E+02 -.767E+03 -.217E+01 0.164E+02 0.767E+03 0.373E-01 0.413E-01 0.475E+00 0.632E-02 -.418E-02 -.445E-01
-.392E+01 0.494E+01 -.778E+03 0.390E+01 -.491E+01 0.778E+03 0.443E-03 -.256E-01 0.396E+00 -.926E-02 0.793E-02 -.388E-01
-.921E+01 0.528E+02 -.242E+04 0.943E+01 -.529E+02 0.242E+04 -.183E+00 0.323E-01 0.110E+01 0.266E-01 -.112E-01 -.856E-01
0.215E+02 0.677E+02 -.258E+04 -.216E+02 -.680E+02 0.258E+04 -.147E-01 0.275E+00 0.106E+01 0.144E-01 -.386E-03 -.889E-01
0.804E+02 0.659E+02 -.249E+04 -.810E+02 -.669E+02 0.249E+04 0.562E+00 0.112E+01 0.276E+01 0.654E-02 -.471E-02 -.939E-01
-.195E+02 0.646E+02 -.258E+04 0.196E+02 -.648E+02 0.258E+04 -.517E-01 0.314E+00 0.103E+01 -.213E-02 0.203E-01 -.810E-01
0.161E+02 -.947E+02 -.248E+04 -.157E+02 0.956E+02 0.248E+04 -.225E+00 -.805E+00 0.131E+01 0.985E-02 -.579E-03 -.960E-01
0.932E+01 -.268E+02 -.262E+04 -.935E+01 0.268E+02 0.261E+04 0.766E-01 -.750E-01 0.906E+00 -.442E-02 0.936E-02 -.838E-01
0.555E+02 -.383E+02 -.258E+04 -.557E+02 0.385E+02 0.257E+04 0.237E+00 -.220E+00 0.945E+00 -.723E-02 0.685E-02 -.856E-01
0.668E+01 0.646E+01 -.263E+04 -.671E+01 -.649E+01 0.263E+04 0.278E-01 0.112E-01 0.935E+00 -.991E-03 0.570E-02 -.856E-01
0.177E+02 0.232E+02 -.262E+04 -.178E+02 -.234E+02 0.262E+04 0.103E+00 0.223E+00 0.103E+01 -.166E-02 -.599E-02 -.840E-01
0.937E+01 0.150E+02 -.261E+04 -.955E+01 -.150E+02 0.260E+04 0.245E+00 0.473E-02 0.105E+01 -.144E-01 -.706E-03 -.843E-01
-.208E+02 0.184E+02 -.262E+04 0.209E+02 -.185E+02 0.262E+04 -.379E-01 0.161E-01 0.974E+00 -.111E-01 0.596E-02 -.814E-01
-.725E+02 0.214E+02 -.254E+04 0.727E+02 -.213E+02 0.254E+04 -.281E+00 -.932E-01 0.103E+01 -.187E-01 -.773E-02 -.863E-01
-.116E+02 -.187E+02 -.263E+04 0.116E+02 0.186E+02 0.263E+04 0.858E-02 0.606E-01 0.943E+00 0.257E-02 -.322E-02 -.905E-01
-.497E+02 -.767E+02 -.252E+04 0.497E+02 0.766E+02 0.252E+04 -.115E+00 0.996E-01 0.165E+00 0.387E-02 -.123E-01 -.957E-01
-.450E+01 -.501E+02 -.261E+04 0.457E+01 0.501E+02 0.261E+04 -.108E+00 -.695E-01 0.930E+00 0.287E-02 0.745E-03 -.883E-01
-.282E+02 -.276E+02 -.261E+04 0.282E+02 0.276E+02 0.261E+04 0.252E-01 0.132E-03 0.932E+00 -.698E-02 -.183E-02 -.899E-01
-.158E+02 0.553E+02 -.271E+03 0.158E+02 -.548E+02 0.270E+03 -.212E+00 0.546E+00 0.695E-01 -.453E-03 -.237E-02 -.311E-01
-.416E+02 -.611E+02 -.218E+03 0.463E+02 0.680E+02 0.207E+03 -.298E+01 -.476E+01 0.791E+01 -.287E-02 -.694E-02 -.157E-01
-.488E+02 0.336E+02 -.317E+03 0.649E+02 -.391E+02 0.322E+03 -.105E+02 0.339E+01 -.338E+01 -.109E-02 0.202E-03 -.191E-01
0.305E+02 -.105E+03 -.330E+03 -.324E+02 0.125E+03 0.335E+03 0.881E+00 -.121E+02 -.324E+01 -.326E-02 0.276E-02 -.126E-01
-.312E+02 -.652E+02 -.148E+04 0.154E+02 0.552E+02 0.147E+04 0.124E+02 0.877E+01 -.153E+00 0.909E-02 0.262E-01 -.287E+00
0.186E+03 0.357E+02 -.182E+04 -.225E+03 -.703E+02 0.180E+04 0.339E+02 0.280E+02 0.177E+02 -.163E-01 0.336E-02 -.817E-01
-.404E+03 0.165E+03 -.163E+04 0.463E+03 -.189E+03 0.162E+04 -.456E+02 0.188E+02 0.138E+02 0.157E+00 -.905E-02 -.205E+00
0.308E+03 -.235E+03 -.171E+04 -.381E+03 0.287E+03 0.172E+04 0.502E+02 -.348E+02 0.312E-01 -.117E+00 0.191E+00 -.127E+00
-.357E+02 0.171E+03 -.181E+04 0.334E+02 -.177E+03 0.182E+04 0.126E+02 -.820E+01 -.676E+01 -.690E-02 0.937E-01 -.160E+00
-----------------------------------------------------------------------------------------------
-.509E+02 -.575E+00 -.251E+02 0.142E-12 0.313E-12 -.111E-10 0.509E+02 0.271E+00 0.279E+02 0.167E-01 0.299E+00 -.279E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02684 6.37475 0.03596 -0.002861 0.010741 -0.234566
9.64097 8.77512 0.03595 -0.006535 -0.000248 -0.253477
8.25512 6.37474 0.03598 0.005845 0.004143 -0.223630
6.86926 8.77514 0.03593 0.007437 0.017012 -0.269705
12.41269 3.97434 0.03596 -0.008249 -0.009150 -0.235614
11.02683 1.57397 0.03594 -0.003385 0.000855 -0.256549
9.64098 3.97436 0.03594 0.003332 0.002868 -0.257677
2.71165 1.57397 0.03595 -0.013523 -0.001152 -0.247830
15.18442 8.77514 0.03596 0.000826 0.018654 -0.236730
13.79855 6.37475 0.03596 -0.006320 0.011936 -0.236691
12.41269 8.77512 0.03595 -0.005416 0.001389 -0.243503
5.48338 6.37474 0.03597 -0.003129 0.006139 -0.230770
8.25512 1.57396 0.03595 0.007493 -0.006393 -0.250550
6.86926 3.97435 0.03597 0.009040 -0.000103 -0.230360
5.48339 1.57397 0.03597 0.005341 -0.001176 -0.230024
4.09752 3.97435 0.03595 -0.002024 0.001278 -0.244553
12.41266 7.17482 2.29951 0.000419 -0.023479 0.228713
11.02681 4.77446 2.29949 0.010131 -0.002980 0.211290
9.64094 7.17483 2.29954 0.007082 -0.007675 0.262499
13.79859 4.77446 2.29959 0.061939 -0.002830 0.308976
11.02679 9.57521 2.29951 -0.010388 -0.013792 0.227129
4.09750 2.37412 2.29956 0.007614 0.042873 0.283582
8.25509 9.57522 2.29947 0.019806 -0.002343 0.196495
12.41273 2.37412 2.29958 0.074634 0.045577 0.296231
8.25505 4.77446 2.29953 -0.020821 0.004339 0.245767
6.86920 7.17483 2.29953 -0.010413 -0.016548 0.252862
5.48331 4.77445 2.29961 -0.040655 -0.009626 0.327621
15.18439 7.17477 2.29955 0.002984 -0.075982 0.268967
9.64093 2.37407 2.29949 0.000586 -0.007500 0.217146
13.79853 9.57522 2.29951 0.002745 -0.006467 0.229936
6.86916 2.37410 2.29955 -0.051988 0.026230 0.271432
16.57024 9.57519 2.29952 -0.001835 -0.039780 0.238974
5.48022 3.17073 4.57132 -0.010478 0.002062 -0.052418
4.10096 5.56576 4.57634 -0.027717 0.026177 -0.135571
2.71840 3.17186 4.57155 0.062809 0.006802 0.081509
12.41130 5.56704 4.55626 0.006534 0.001457 0.018646
6.87283 0.76916 4.55457 -0.000703 0.008112 0.038049
11.02766 7.96790 4.55697 -0.002684 0.008467 0.024759
4.09683 0.76572 4.55604 0.004719 -0.002193 0.014764
13.79977 7.97008 4.55345 0.004497 -0.004435 0.021061
9.64049 5.56584 4.55847 0.000553 -0.016540 0.044874
8.25746 3.16721 4.55323 0.022802 -0.014629 -0.023708
6.86887 5.57142 4.56560 0.012171 -0.058450 0.018166
11.02823 3.16548 4.55472 -0.012823 0.018534 0.048480
8.25419 7.96840 4.55718 0.001260 0.028060 0.004125
1.32334 0.76900 4.55257 0.011390 -0.005002 0.035277
5.48175 7.96808 4.55867 0.012066 0.005134 0.030919
9.64260 0.76922 4.55810 -0.028965 0.007103 0.053979
6.89071 3.95191 6.84685 0.061300 -0.053421 0.194469
5.48821 1.54149 6.85375 -0.042503 0.058647 0.018008
4.09062 3.94931 6.89286 -0.047291 0.105101 -0.248051
8.25833 1.55494 6.86658 0.004129 0.105445 0.240704
5.48682 6.37793 6.86745 0.158367 0.128917 -0.385360
15.17951 8.77027 6.85773 0.044299 -0.064487 0.018136
13.78126 6.37210 6.85216 -0.003892 0.017050 -0.118077
12.41154 8.76103 6.86102 -0.006932 -0.013040 -0.031246
2.70564 1.54528 6.85512 0.019397 0.038003 0.026190
12.39838 3.96004 6.85781 0.053971 0.008066 0.011317
11.02748 1.55945 6.86403 0.009214 -0.006585 -0.043536
9.64909 3.95899 6.86825 -0.065129 -0.001298 0.108547
9.64201 8.75670 6.86184 0.002239 -0.007625 -0.016582
8.26960 6.36410 6.87093 -0.092452 -0.021536 0.064974
6.87498 8.76572 6.85891 -0.033536 -0.051096 0.001594
11.02520 6.36129 6.86459 -0.000643 0.007389 -0.026999
7.93267 3.31594 9.38186 -0.251687 1.026479 -0.794066
7.74099 5.22667 9.18535 1.724406 2.205399 -2.720119
5.41910 4.62571 9.40730 5.622992 -2.115688 1.601088
4.56320 5.70254 9.36576 -1.074967 8.406188 2.000976
7.43585 4.76035 9.91901 -3.476646 -1.188332 -12.284976
4.61001 4.87264 9.14386 -4.817084 -6.538957 -3.103898
8.67896 3.99308 11.10836 14.180116 -5.011099 3.537034
6.47828 5.15233 11.44596 -22.405726 17.743781 7.746736
7.44510 4.40854 11.36752 10.342916 -14.754769 3.794834
-----------------------------------------------------------------------------------
total drift: -0.002460 -0.004236 0.008378
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -442.3238828593 eV
energy without entropy= -442.3254492096 energy(sigma->0) = -442.32440498
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.218 7.203 7.798
2 0.377 0.218 7.204 7.798
3 0.376 0.218 7.203 7.798
4 0.377 0.218 7.205 7.799
5 0.377 0.218 7.204 7.798
6 0.377 0.217 7.205 7.800
7 0.377 0.218 7.204 7.798
8 0.376 0.218 7.204 7.798
9 0.377 0.218 7.204 7.799
10 0.377 0.218 7.203 7.798
11 0.377 0.218 7.203 7.798
12 0.377 0.218 7.203 7.798
13 0.377 0.218 7.205 7.799
14 0.377 0.218 7.203 7.798
15 0.376 0.218 7.204 7.798
16 0.377 0.218 7.203 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.277 7.199 7.843
19 0.367 0.277 7.198 7.842
20 0.366 0.275 7.200 7.841
21 0.367 0.277 7.199 7.843
22 0.366 0.276 7.199 7.841
23 0.367 0.277 7.198 7.843
24 0.367 0.277 7.198 7.842
25 0.367 0.277 7.199 7.842
26 0.367 0.276 7.199 7.842
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.200 7.842
29 0.367 0.278 7.197 7.842
30 0.367 0.277 7.197 7.842
31 0.366 0.276 7.200 7.842
32 0.367 0.278 7.197 7.842
33 0.365 0.272 7.196 7.832
34 0.364 0.270 7.200 7.834
35 0.365 0.273 7.190 7.828
36 0.365 0.273 7.197 7.835
37 0.365 0.272 7.198 7.836
38 0.365 0.272 7.197 7.834
39 0.365 0.272 7.197 7.834
40 0.365 0.273 7.198 7.836
41 0.365 0.272 7.198 7.834
42 0.366 0.272 7.199 7.837
43 0.365 0.272 7.197 7.834
44 0.365 0.273 7.197 7.836
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.197 7.836
47 0.365 0.273 7.195 7.833
48 0.366 0.273 7.197 7.836
49 0.372 0.218 7.213 7.804
50 0.374 0.214 7.207 7.795
51 0.352 0.213 7.204 7.770
52 0.372 0.216 7.200 7.788
53 0.368 0.211 7.223 7.802
54 0.376 0.215 7.202 7.793
55 0.376 0.213 7.211 7.800
56 0.376 0.216 7.200 7.792
57 0.375 0.214 7.204 7.793
58 0.375 0.213 7.205 7.793
59 0.375 0.214 7.203 7.792
60 0.373 0.217 7.202 7.791
61 0.376 0.216 7.201 7.793
62 0.379 0.219 7.207 7.805
63 0.376 0.215 7.201 7.792
64 0.376 0.216 7.201 7.793
65 0.661 0.104 0.040 0.805
66 1.183 0.769 0.412 2.364
67 1.298 0.820 0.453 2.571
68 1.333 0.849 0.478 2.660
69 0.149 0.671 0.000 0.820
70 0.145 0.665 0.000 0.810
71 0.156 0.650 0.000 0.806
72 0.156 0.674 0.000 0.830
73 0.484 0.777 0.288 1.548
--------------------------------------------------
tot 29.28 21.68 462.55 513.51
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.006 0.005
2 -0.000 -0.000 0.003 0.003
3 0.000 -0.000 0.000 0.000
4 -0.000 -0.000 0.000 0.000
5 -0.000 -0.000 0.004 0.004
6 -0.000 -0.000 -0.003 -0.003
7 -0.000 -0.000 0.000 0.000
8 -0.000 -0.000 -0.000 -0.000
9 -0.000 -0.000 0.005 0.004
10 -0.000 -0.000 0.001 0.001
11 -0.000 -0.000 0.004 0.004
12 -0.000 -0.000 0.001 0.001
13 -0.000 -0.000 -0.000 -0.000
14 -0.000 -0.000 -0.004 -0.005
15 0.000 -0.000 -0.001 -0.001
16 -0.000 -0.000 -0.001 -0.001
17 -0.000 -0.000 -0.002 -0.002
18 -0.000 -0.000 0.000 0.000
19 -0.000 -0.000 0.001 0.001
20 -0.000 -0.000 -0.002 -0.002
21 -0.000 -0.000 0.001 0.001
22 0.000 -0.000 0.001 0.001
23 0.000 -0.000 0.009 0.009
24 0.000 -0.000 0.011 0.010
25 0.000 0.000 -0.006 -0.006
26 0.000 -0.000 0.003 0.003
27 -0.000 0.000 -0.003 -0.003
28 -0.000 -0.000 0.000 0.000
29 -0.000 0.000 -0.001 -0.001
30 -0.000 -0.000 -0.000 -0.000
31 0.000 0.000 -0.006 -0.006
32 0.000 -0.000 0.012 0.012
33 -0.000 -0.000 -0.001 -0.001
34 -0.000 0.000 -0.000 -0.000
35 -0.000 -0.000 0.004 0.004
36 -0.000 -0.000 -0.001 -0.001
37 0.000 -0.000 0.001 0.001
38 -0.000 -0.000 -0.002 -0.002
39 -0.000 -0.000 -0.004 -0.004
40 -0.000 -0.000 -0.000 -0.000
41 0.000 -0.000 -0.001 -0.001
42 -0.000 -0.000 -0.009 -0.010
43 -0.000 -0.000 0.001 0.001
44 0.000 -0.000 0.005 0.005
45 -0.000 -0.000 -0.003 -0.003
46 -0.000 -0.000 0.003 0.003
47 -0.000 -0.000 0.004 0.003
48 0.000 -0.000 0.004 0.004
49 0.002 0.000 0.003 0.005
50 0.000 0.000 -0.006 -0.006
51 0.000 -0.000 0.007 0.007
52 0.001 0.000 -0.000 0.001
53 0.000 0.000 0.000 0.000
54 -0.000 0.000 -0.003 -0.003
55 -0.000 -0.000 -0.002 -0.002
56 -0.000 0.000 -0.003 -0.003
57 -0.000 -0.000 -0.002 -0.002
58 -0.000 0.000 -0.002 -0.002
59 -0.000 0.000 -0.005 -0.005
60 0.001 0.000 -0.003 -0.002
61 -0.000 0.000 -0.003 -0.003
62 0.000 -0.000 -0.004 -0.004
63 -0.000 -0.000 -0.003 -0.003
64 -0.000 0.000 -0.003 -0.003
65 -0.114 -0.003 -0.001 -0.117
66 0.002 -0.002 -0.002 -0.002
67 -0.000 -0.000 0.000 0.000
68 -0.000 0.000 0.000 0.001
69 0.000 -0.003 -0.000 -0.003
70 0.000 0.001 -0.000 0.001
71 0.000 0.024 0.000 0.024
72 0.001 0.017 0.000 0.017
73 0.012 0.016 0.012 0.040
--------------------------------------------------
tot -0.10 0.05 0.02 -0.04
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): 11633.041
User time (sec): 9962.692
System time (sec): 1670.349
Elapsed time (sec): 11642.840
Maximum memory used (kb): 220424.
Average memory used (kb): N/A
Minor page faults: 330250
Major page faults: 0
Voluntary context switches: 5464