./iterations/neb0_image03_iter7_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.17 03:50:06
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 0.661 0.663 0.001- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.411 0.913 0.001- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 14 2.77 4 2.77 12 2.77 19 2.78 25 2.78
26 2.78
4 0.161 0.913 0.001- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.78 32 2.78
26 2.78
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.911 0.163 0.001- 5 2.77 8 2.77 9 2.77 13 2.77 4 2.77 7 2.77 29 2.78 32 2.78
24 2.78
7 0.661 0.413 0.001- 5 2.77 6 2.77 14 2.77 3 2.77 1 2.77 13 2.77 18 2.78 29 2.78
25 2.78
8 0.161 0.163 0.001- 4 2.77 6 2.77 5 2.77 16 2.77 2 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 11 2.77 12 2.77 10 2.77 30 2.78 32 2.78
28 2.78
10 0.911 0.663 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.661 0.913 0.001- 1 2.77 15 2.77 2 2.77 10 2.77 13 2.77 9 2.77 30 2.78 21 2.78
17 2.78
12 0.161 0.663 0.001- 16 2.77 10 2.77 9 2.77 3 2.77 14 2.77 4 2.77 26 2.78 28 2.78
27 2.78
13 0.661 0.163 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 14 2.77 7 2.77 29 2.78 30 2.78
31 2.78
14 0.411 0.413 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 12 2.77 16 2.77 25 2.78 31 2.78
27 2.78
15 0.411 0.163 0.001- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 21 2.78 31 2.78
22 2.78
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 10 2.77 14 2.77 22 2.78 20 2.78
27 2.78
17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 30 2.77 28 2.77 20 2.77
21 2.77 10 2.78 1 2.78 11 2.78
18 0.745 0.496 0.080- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 25 2.77
20 2.77 5 2.78 7 2.78 1 2.78
19 0.495 0.746 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 23 2.77 17 2.77 18 2.77 25 2.77
26 2.77 3 2.78 1 2.78 2 2.78
20 0.995 0.496 0.080- 36 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77 35 2.77
34 2.77 16 2.78 10 2.78 5 2.78
21 0.495 0.996 0.080- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 11 2.78 15 2.78 2 2.78
22 0.245 0.247 0.080- 39 2.77 35 2.77 31 2.77 27 2.77 20 2.77 24 2.77 33 2.77 21 2.77
23 2.77 16 2.78 15 2.78 8 2.78
23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77
26 2.77 2 2.78 8 2.78 4 2.78
24 0.995 0.247 0.080- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 35 2.77
32 2.77 5 2.78 8 2.78 6 2.78
25 0.495 0.496 0.080- 41 2.76 42 2.77 26 2.77 31 2.77 27 2.77 19 2.77 29 2.77 43 2.77
18 2.77 14 2.78 3 2.78 7 2.78
26 0.245 0.746 0.080- 45 2.76 47 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77
43 2.78 12 2.78 3 2.78 4 2.78
27 0.245 0.496 0.080- 20 2.77 28 2.77 43 2.77 22 2.77 31 2.77 34 2.77 26 2.77 25 2.77
33 2.78 16 2.78 12 2.78 14 2.78
28 0.995 0.746 0.080- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 32 2.77 17 2.77 30 2.77
12 2.78 34 2.78 10 2.78 9 2.78
29 0.745 0.246 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 31 2.77 32 2.77
24 2.77 13 2.78 6 2.78 7 2.78
30 0.745 0.996 0.080- 37 2.76 48 2.76 40 2.76 32 2.77 29 2.77 17 2.77 21 2.77 31 2.77
28 2.77 9 2.78 11 2.78 13 2.78
31 0.495 0.247 0.080- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77
33 2.77 15 2.78 14 2.78 13 2.78
32 0.995 0.996 0.080- 46 2.76 48 2.76 26 2.77 30 2.77 28 2.77 23 2.77 47 2.77 29 2.77
24 2.77 9 2.78 4 2.78 6 2.78
33 0.328 0.329 0.158- 35 2.76 34 2.77 43 2.77 22 2.77 31 2.77 37 2.77 42 2.77 39 2.78
27 2.78 49 2.80 50 2.80 51 2.81
34 0.079 0.579 0.158- 33 2.77 35 2.77 43 2.77 47 2.77 27 2.77 20 2.77 40 2.78 36 2.78
28 2.78 55 2.79 53 2.80 51 2.82
35 0.079 0.329 0.158- 33 2.76 34 2.77 22 2.77 36 2.77 39 2.77 24 2.77 20 2.77 44 2.78
46 2.78 51 2.80 58 2.80 57 2.80
36 0.828 0.579 0.157- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 35 2.77 38 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.579 0.079 0.157- 30 2.76 21 2.76 31 2.77 48 2.77 42 2.77 40 2.77 33 2.77 38 2.78
39 2.78 50 2.79 52 2.81 56 2.81
38 0.578 0.829 0.157- 19 2.76 17 2.76 21 2.77 36 2.77 39 2.77 40 2.77 45 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.157- 23 2.76 21 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.828 0.829 0.157- 28 2.76 17 2.76 30 2.76 47 2.77 37 2.77 38 2.77 48 2.77 34 2.78
36 2.78 55 2.80 54 2.80 56 2.81
41 0.579 0.579 0.157- 25 2.76 18 2.76 42 2.77 19 2.77 36 2.77 44 2.77 43 2.77 38 2.77
45 2.77 62 2.80 64 2.80 60 2.82
42 0.579 0.329 0.157- 29 2.76 31 2.76 25 2.77 41 2.77 48 2.77 37 2.77 44 2.77 43 2.77
33 2.77 49 2.79 60 2.82 52 2.82
43 0.328 0.579 0.158- 34 2.77 47 2.77 27 2.77 45 2.77 33 2.77 41 2.77 25 2.77 42 2.77
26 2.78 53 2.80 49 2.81 62 2.81
44 0.829 0.329 0.157- 24 2.76 29 2.76 48 2.77 46 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 0.328 0.829 0.157- 26 2.76 19 2.76 23 2.77 39 2.77 43 2.77 47 2.77 38 2.77 46 2.77
41 2.77 63 2.80 61 2.80 62 2.81
46 0.078 0.079 0.157- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.77
35 2.78 57 2.80 59 2.81 63 2.81
47 0.078 0.829 0.157- 28 2.76 26 2.77 43 2.77 34 2.77 40 2.77 45 2.77 32 2.77 46 2.77
48 2.77 53 2.80 54 2.80 63 2.80
48 0.828 0.079 0.157- 32 2.76 30 2.76 29 2.77 44 2.77 46 2.77 42 2.77 37 2.77 40 2.77
47 2.77 54 2.80 59 2.80 52 2.81
49 0.415 0.410 0.236- 52 2.76 60 2.76 62 2.78 50 2.78 42 2.79 33 2.80 51 2.80 43 2.81
53 2.81
50 0.413 0.160 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 51 2.78 49 2.78 37 2.79 39 2.80
33 2.80
51 0.162 0.410 0.237- 57 2.77 58 2.77 50 2.78 55 2.80 35 2.80 49 2.80 53 2.80 33 2.81
34 2.82
52 0.663 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 50 2.77 60 2.77 48 2.81 37 2.81
42 2.82
53 0.162 0.663 0.237- 68 2.64 63 2.76 54 2.77 62 2.78 55 2.79 47 2.80 34 2.80 43 2.80
51 2.80 49 2.81
54 0.911 0.913 0.236- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 40 2.80 47 2.80
48 2.80
55 0.910 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.79 34 2.79 53 2.79 51 2.80
40 2.80
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.77 38 2.80 40 2.81
37 2.81
57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.80
58 0.911 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.162 0.237- 58 2.77 57 2.77 54 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.237- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 44 2.81 42 2.82
41 2.82
61 0.412 0.911 0.237- 62 2.76 50 2.76 63 2.77 64 2.77 57 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.413 0.662 0.237- 66 2.40 64 2.75 61 2.76 60 2.77 63 2.78 49 2.78 53 2.78 41 2.80
43 2.81 45 2.81
63 0.162 0.912 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80
46 2.81
64 0.662 0.662 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.563 0.345 0.320- 66 2.10
66 0.437 0.561 0.312- 69 0.90 65 2.10 62 2.40
67 0.255 0.492 0.325- 70 1.02 68 1.52
68 0.117 0.628 0.324- 70 1.04 67 1.52 53 2.64
69 0.428 0.515 0.336- 66 0.90
70 0.156 0.526 0.314- 67 1.02 68 1.04
71 0.615 0.385 0.377-
72 0.291 0.530 0.387-
73 0.464 0.451 0.391-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.661419790 0.663151930 0.001446530
0.411431940 0.913131390 0.001434390
0.411442300 0.663139230 0.001454390
0.161430310 0.913156630 0.001432780
0.911427280 0.413119140 0.001449080
0.911428770 0.163137770 0.001437710
0.661442710 0.413135390 0.001434490
0.161412070 0.163133120 0.001440180
0.911418970 0.913159790 0.001451610
0.911413270 0.663148700 0.001445120
0.661417720 0.913135140 0.001444880
0.161426570 0.663140080 0.001447850
0.661452930 0.163119360 0.001439020
0.411449220 0.413131670 0.001453620
0.411441620 0.163128960 0.001451370
0.161429270 0.413131220 0.001444790
0.744786890 0.746419050 0.079658320
0.744782180 0.496443290 0.079649700
0.494773590 0.746454190 0.079681200
0.994874590 0.496462280 0.079704900
0.494756930 0.996436750 0.079662440
0.244763500 0.246529900 0.079692510
0.244804520 0.996444500 0.079636560
0.994838080 0.246541930 0.079697090
0.494700250 0.496477710 0.079677840
0.244767690 0.746397630 0.079683910
0.244707260 0.496461860 0.079730350
0.994865240 0.746300970 0.079693090
0.744757350 0.246460550 0.079650970
0.744782640 0.996436870 0.079660510
0.494655000 0.246506340 0.079686720
0.994826600 0.996333170 0.079678440
0.328174770 0.329411020 0.157686270
0.078771380 0.578997510 0.157776110
0.078795020 0.329430070 0.157616300
0.828386290 0.578906160 0.157180630
0.578606880 0.079307110 0.157187380
0.578467080 0.829013520 0.157238140
0.328404240 0.078984390 0.157195110
0.828379780 0.829258980 0.157134620
0.578502550 0.578797550 0.157286220
0.578576480 0.329162010 0.157149780
0.328219150 0.579298310 0.157640940
0.828555920 0.328892260 0.157204770
0.328314130 0.829141320 0.157219910
0.078123550 0.079228850 0.157106110
0.078458740 0.828854020 0.157422230
0.828395570 0.079360280 0.157244990
0.414633960 0.410423280 0.236425020
0.413165540 0.159974550 0.236324830
0.161841660 0.410424150 0.237123550
0.662546300 0.161265390 0.236837390
0.161500290 0.663436500 0.236666310
0.911062420 0.912672250 0.236375660
0.909837740 0.662675150 0.236092130
0.661880240 0.911632730 0.236505990
0.162293700 0.160398090 0.236357090
0.911171210 0.411517420 0.236432440
0.912256170 0.161542960 0.236605000
0.662842110 0.411409430 0.236924780
0.412404030 0.911215330 0.236540970
0.413316450 0.662050670 0.236791550
0.162441890 0.912178280 0.236443360
0.661981980 0.661651620 0.236629380
0.562926390 0.344500220 0.320274870
0.436992490 0.561100040 0.311833420
0.255132480 0.492361160 0.324798020
0.117472650 0.628477990 0.323755900
0.428089940 0.514865480 0.335940320
0.156319610 0.526117340 0.313550610
0.614791320 0.384559690 0.377063630
0.291121070 0.529520790 0.387074450
0.463683970 0.450999020 0.391172800
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66141979 0.66315193 0.00144653
0.41143194 0.91313139 0.00143439
0.41144230 0.66313923 0.00145439
0.16143031 0.91315663 0.00143278
0.91142728 0.41311914 0.00144908
0.91142877 0.16313777 0.00143771
0.66144271 0.41313539 0.00143449
0.16141207 0.16313312 0.00144018
0.91141897 0.91315979 0.00145161
0.91141327 0.66314870 0.00144512
0.66141772 0.91313514 0.00144488
0.16142657 0.66314008 0.00144785
0.66145293 0.16311936 0.00143902
0.41144922 0.41313167 0.00145362
0.41144162 0.16312896 0.00145137
0.16142927 0.41313122 0.00144479
0.74478689 0.74641905 0.07965832
0.74478218 0.49644329 0.07964970
0.49477359 0.74645419 0.07968120
0.99487459 0.49646228 0.07970490
0.49475693 0.99643675 0.07966244
0.24476350 0.24652990 0.07969251
0.24480452 0.99644450 0.07963656
0.99483808 0.24654193 0.07969709
0.49470025 0.49647771 0.07967784
0.24476769 0.74639763 0.07968391
0.24470726 0.49646186 0.07973035
0.99486524 0.74630097 0.07969309
0.74475735 0.24646055 0.07965097
0.74478264 0.99643687 0.07966051
0.49465500 0.24650634 0.07968672
0.99482660 0.99633317 0.07967844
0.32817477 0.32941102 0.15768627
0.07877138 0.57899751 0.15777611
0.07879502 0.32943007 0.15761630
0.82838629 0.57890616 0.15718063
0.57860688 0.07930711 0.15718738
0.57846708 0.82901352 0.15723814
0.32840424 0.07898439 0.15719511
0.82837978 0.82925898 0.15713462
0.57850255 0.57879755 0.15728622
0.57857648 0.32916201 0.15714978
0.32821915 0.57929831 0.15764094
0.82855592 0.32889226 0.15720477
0.32831413 0.82914132 0.15721991
0.07812355 0.07922885 0.15710611
0.07845874 0.82885402 0.15742223
0.82839557 0.07936028 0.15724499
0.41463396 0.41042328 0.23642502
0.41316554 0.15997455 0.23632483
0.16184166 0.41042415 0.23712355
0.66254630 0.16126539 0.23683739
0.16150029 0.66343650 0.23666631
0.91106242 0.91267225 0.23637566
0.90983774 0.66267515 0.23609213
0.66188024 0.91163273 0.23650599
0.16229370 0.16039809 0.23635709
0.91117121 0.41151742 0.23643244
0.91225617 0.16154296 0.23660500
0.66284211 0.41140943 0.23692478
0.41240403 0.91121533 0.23654097
0.41331645 0.66205067 0.23679155
0.16244189 0.91217828 0.23644336
0.66198198 0.66165162 0.23662938
0.56292639 0.34450022 0.32027487
0.43699249 0.56110004 0.31183342
0.25513248 0.49236116 0.32479802
0.11747265 0.62847799 0.32375590
0.42808994 0.51486548 0.33594032
0.15631961 0.52611734 0.31355061
0.61479132 0.38455969 0.37706363
0.29112107 0.52952079 0.38707445
0.46368397 0.45099902 0.39117280
position of ions in cartesian coordinates (Angst):
11.00924353 6.36727742 0.04202519
9.62340191 8.76746432 0.04167249
8.23769792 6.36715548 0.04225354
6.85179898 8.76770666 0.04162571
12.39500726 3.96657848 0.04209927
11.00926475 1.56637324 0.04176894
9.62354364 3.96673450 0.04167539
2.69387950 1.56632860 0.04184070
15.16686509 8.76773700 0.04217277
13.78087811 6.36724641 0.04198422
12.39498982 8.76750032 0.04197725
5.46580346 6.36716364 0.04206353
8.23770578 1.56619648 0.04180700
6.85187042 3.96669878 0.04223117
5.46590883 1.56628865 0.04216580
4.07992197 3.96669446 0.04197463
12.39511321 7.16676971 2.31426632
11.00933305 4.76661834 2.31401589
9.62343578 7.16710711 2.31493104
13.78218764 4.76680067 2.31561958
11.00901670 9.56732377 2.31438601
4.08029421 2.36706582 2.31525962
8.23786252 9.56739818 2.31363414
12.39636208 2.36718132 2.31539268
8.23689074 4.76694882 2.31483342
6.85133205 7.16656404 2.31500977
5.46515582 4.76679664 2.31635896
15.16705207 7.16563596 2.31527647
9.62329113 2.36639995 2.31405278
13.78102718 9.56732492 2.31432994
6.85068545 2.36683961 2.31509141
16.55266448 9.56632924 2.31485085
5.46451383 3.16285191 4.58116645
4.08297365 5.55926569 4.58377652
2.69977131 3.16303482 4.57913366
12.39337212 5.55838859 4.56647639
6.85459103 0.76147011 4.56667250
11.00900051 7.95980352 4.56814720
4.07883063 0.75837150 4.56689707
13.78111809 7.96216031 4.56513969
9.62233423 5.55734577 4.56954404
8.23931194 3.16046103 4.56558013
6.85024337 5.56215383 4.57984951
11.00931342 3.15787102 4.56717772
8.23628845 7.96103060 4.56761757
1.30534902 0.76071869 4.56431141
5.46457432 7.95827208 4.57349546
9.62426778 0.76198062 4.56834621
6.87216549 3.94069408 6.86871705
5.46753545 1.53600147 6.86580628
4.06948760 3.94070243 6.88901103
8.23955047 1.54839552 6.88069739
5.46826398 6.37000973 6.87572710
15.16020941 8.76305587 6.86728302
13.76078527 6.36269960 6.85904579
12.39178919 8.75307488 6.87106942
2.68849254 1.54006811 6.86674352
12.38328919 3.95119950 6.86893261
11.00959730 1.55106062 6.87394590
9.62949088 3.95016263 6.88323628
9.62355779 8.74906720 6.87208567
8.25244206 6.35670363 6.87936563
6.85759084 8.75831300 6.86924987
11.00715958 6.35287214 6.87465420
8.15082756 3.30773142 9.30475742
7.95532123 5.38742248 9.05951294
5.55800716 4.72742362 9.43616584
4.78634325 6.03435432 9.40588974
7.60032062 4.94349967 9.75987652
4.64960451 5.05153481 9.10940145
8.94791645 3.69236388 10.95460786
6.16300155 5.08421316 11.24544633
7.64090756 4.33028352 11.36451328
--------------------------------------------------------------------------------------------------------
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 4637 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4228403E+04 (-0.2537943E+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 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14393.460106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010887 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66317970
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404906.03528431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73713753
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00153279
eigenvalues EBANDS = 2485.14311901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.40327410 eV
energy without entropy = 4228.40480688 energy(sigma->0) = 4228.40378503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4326212E+04 (-0.3920337E+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 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14393.460106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010887 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66317970
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404906.03528431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73713753
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00038508
eigenvalues EBANDS = -1841.07033111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.80902832 eV
energy without entropy = -97.80864324 energy(sigma->0) = -97.80889996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3254147E+03 (-0.3030291E+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 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14393.460106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010887 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66317970
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404906.03528431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73713753
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02179146
eigenvalues EBANDS = -2166.50720037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.22372104 eV
energy without entropy = -423.24551249 energy(sigma->0) = -423.23098486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8801683E+01 (-0.8687475E+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 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14393.460106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010887 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66317970
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404906.03528431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73713753
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01656973
eigenvalues EBANDS = -2175.30366132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.02540372 eV
energy without entropy = -432.04197345 energy(sigma->0) = -432.03092696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11080
total energy-change (2. order) :-0.2808914E+00 (-0.2802405E+00)
number of electron 674.0000008 magnetization 69.8763710
augmentation part 187.6865676 magnetization 53.5527190
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14393.460106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98881E+01 rms(broyden)= 0.98877E+01
rms(prec ) = 0.99915E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66317970
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404906.03528431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73713753
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01638130
eigenvalues EBANDS = -2175.58436427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.30629510 eV
energy without entropy = -432.32267640 energy(sigma->0) = -432.31175553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9657
total energy-change (2. order) :-0.2607165E+01 (-0.1057681E+02)
number of electron 674.0000008 magnetization 68.4476938
augmentation part 201.6857997 magnetization 55.4738085
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 2.295491 electrons x Angstroem
Tr[quadrupol] -14373.005710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.154156 eV
added-field ion interaction 5.474493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95458E+01 rms(broyden)= 0.95440E+01
rms(prec ) = 0.11354E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5714
0.5714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.97262947
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -403872.82382797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.08523409
PAW double counting = 51885.00571693 -50178.25552591
entropy T*S EENTRO = -0.01122589
eigenvalues EBANDS = -3131.93119164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.91345968 eV
energy without entropy = -434.90223378 energy(sigma->0) = -434.90971771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11158
total energy-change (2. order) :-0.3838379E+03 (-0.3458951E+02)
number of electron 674.0000008 magnetization 67.2928415
augmentation part 183.2244098 magnetization 48.7238250
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -6.912661 electrons x Angstroem
Tr[quadrupol] -14388.526643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.397974 eV
added-field ion interaction -202.109724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15692E+02 rms(broyden)= 0.15691E+02
rms(prec ) = 0.21478E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3841
0.6844 0.0838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1150.14459476
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404642.06225648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.85331361
PAW double counting = 53724.42379915 -52030.71458409
entropy T*S EENTRO = -0.00712662
eigenvalues EBANDS = -2516.43382916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -818.75135759 eV
energy without entropy = -818.74423097 energy(sigma->0) = -818.74898205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9971
total energy-change (2. order) : 0.3530671E+03 (-0.8074207E+01)
number of electron 674.0000008 magnetization 63.4291909
augmentation part 193.7582620 magnetization 51.2168531
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.084300 electrons x Angstroem
Tr[quadrupol] -14398.210238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034396 eV
added-field ion interaction -28.467190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87046E+01 rms(broyden)= 0.87043E+01
rms(prec ) = 0.98587E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5062
1.1143 0.2753 0.1289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.15070632
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404749.54788604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.87263686
PAW double counting = 55172.63774893 -53497.13582673
entropy T*S EENTRO = 0.00806687
eigenvalues EBANDS = -2210.71445378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.68427632 eV
energy without entropy = -465.69234319 energy(sigma->0) = -465.68696528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10429
total energy-change (2. order) :-0.5353441E+02 (-0.8210432E+01)
number of electron 674.0000008 magnetization 59.2298742
augmentation part 197.3464787 magnetization 45.1812465
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -3.214943 electrons x Angstroem
Tr[quadrupol] -14380.068060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.302381 eV
added-field ion interaction -113.181714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98906E+01 rms(broyden)= 0.98904E+01
rms(prec ) = 0.13694E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7165
1.9529 0.5589 0.2512 0.1030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1240.16819711
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404151.19114851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86795256
PAW double counting = 59077.40894786 -57441.46784716
entropy T*S EENTRO = 0.00411255
eigenvalues EBANDS = -2746.05362792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -519.21868227 eV
energy without entropy = -519.22279482 energy(sigma->0) = -519.22005312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10387
total energy-change (2. order) : 0.1475494E+03 (-0.4280211E+01)
number of electron 674.0000008 magnetization 57.6592800
augmentation part 199.3760944 magnetization 43.1385192
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -3.112373 electrons x Angstroem
Tr[quadrupol] -14418.088955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.283395 eV
added-field ion interaction -128.143110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39468E+01 rms(broyden)= 0.39465E+01
rms(prec ) = 0.49389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6705
1.9042 0.5479 0.5479 0.2488 0.1039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1225.22578759
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -405003.73405048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.85873765
PAW double counting = 62450.23561345 -60831.96768732
entropy T*S EENTRO = -0.02146646
eigenvalues EBANDS = -1721.31090092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.66923524 eV
energy without entropy = -371.64776878 energy(sigma->0) = -371.66207976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) : 0.7349937E+01 (-0.1682752E+01)
number of electron 674.0000008 magnetization 56.6403868
augmentation part 199.8949580 magnetization 39.6223671
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.240398 electrons x Angstroem
Tr[quadrupol] -14415.504868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.146845 eV
added-field ion interaction -98.926552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28606E+01 rms(broyden)= 0.28604E+01
rms(prec ) = 0.30747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6522
1.8966 0.6619 0.6619 0.1038 0.2415 0.3474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1254.57889592
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404911.37835579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.75285293
PAW double counting = 62227.71863234 -60608.10694306
entropy T*S EENTRO = -0.00558911
eigenvalues EBANDS = -1833.92352291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.31929845 eV
energy without entropy = -364.31370934 energy(sigma->0) = -364.31743541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10275
total energy-change (2. order) : 0.5148137E+01 (-0.8622952E+00)
number of electron 674.0000008 magnetization 55.4203338
augmentation part 201.3170057 magnetization 39.5449706
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.836148 electrons x Angstroem
Tr[quadrupol] -14407.801573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020454 eV
added-field ion interaction -21.952216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16334E+01 rms(broyden)= 0.16322E+01
rms(prec ) = 0.16995E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6377
1.9816 0.6722 0.6722 0.1038 0.2503 0.4247 0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.67962242
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404671.79288709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.93566489
PAW double counting = 62075.52237796 -60457.81566647
entropy T*S EENTRO = 0.00418366
eigenvalues EBANDS = -2140.74918793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.17116132 eV
energy without entropy = -359.17534498 energy(sigma->0) = -359.17255587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10554
total energy-change (2. order) :-0.3655538E+01 (-0.2912055E+00)
number of electron 674.0000008 magnetization 54.2456995
augmentation part 201.0329298 magnetization 38.0894858
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.526512 electrons x Angstroem
Tr[quadrupol] -14404.822470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008110 eV
added-field ion interaction -15.393970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13042E+01 rms(broyden)= 0.13041E+01
rms(prec ) = 0.13422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6503
1.9432 0.7749 0.7749 0.5218 0.5218 0.1038 0.2481 0.3134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.25021272
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404632.09926789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.30184856
PAW double counting = 62064.32781675 -60446.32633592
entropy T*S EENTRO = -0.01120737
eigenvalues EBANDS = -2187.31449704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.82669895 eV
energy without entropy = -362.81549158 energy(sigma->0) = -362.82296316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10320
total energy-change (2. order) :-0.4136368E+01 (-0.1899269E+00)
number of electron 674.0000008 magnetization 51.5159932
augmentation part 200.8234948 magnetization 35.7609239
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.263479 electrons x Angstroem
Tr[quadrupol] -14402.398040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002031 eV
added-field ion interaction -8.489618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14965E+01 rms(broyden)= 0.14965E+01
rms(prec ) = 0.16241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6727
1.8048 0.9629 0.9629 0.6988 0.6988 0.1038 0.3417 0.2402 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.16064358
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404590.67082932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.87960713
PAW double counting = 61887.31029148 -60267.55131897
entropy T*S EENTRO = -0.00540427
eigenvalues EBANDS = -2239.13078778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.96306690 eV
energy without entropy = -366.95766264 energy(sigma->0) = -366.96126548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11034
total energy-change (2. order) :-0.7462130E+01 (-0.2802849E+00)
number of electron 674.0000008 magnetization 49.3329575
augmentation part 200.7267579 magnetization 33.7094074
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.443755 electrons x Angstroem
Tr[quadrupol] -14396.104438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005761 eV
added-field ion interaction 7.678316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13352E+01 rms(broyden)= 0.13348E+01
rms(prec ) = 0.15855E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6800
1.8519 1.0344 1.0344 0.7278 0.6445 0.6445 0.1038 0.3044 0.2519 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.32484757
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404472.92089571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.90117529
PAW double counting = 61597.38076173 -59975.47920852
entropy T*S EENTRO = 0.00214155
eigenvalues EBANDS = -2377.67874999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.42519684 eV
energy without entropy = -374.42733839 energy(sigma->0) = -374.42591069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10527
total energy-change (2. order) :-0.4082383E+01 (-0.1446202E+00)
number of electron 674.0000008 magnetization 48.8543393
augmentation part 201.3502423 magnetization 34.3817200
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.797399 electrons x Angstroem
Tr[quadrupol] -14393.161169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018602 eV
added-field ion interaction 44.726378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17657E+01 rms(broyden)= 0.17632E+01
rms(prec ) = 0.20645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6573
1.8839 1.1200 1.1200 0.8522 0.6140 0.6140 0.1038 0.2964 0.2568 0.2008
0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.36006845
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404390.25724123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19015172
PAW double counting = 61595.61508793 -59974.77354448
entropy T*S EENTRO = -0.00135190
eigenvalues EBANDS = -2497.68548111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.50757937 eV
energy without entropy = -378.50622748 energy(sigma->0) = -378.50712874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) : 0.1153602E+01 (-0.3653051E-01)
number of electron 674.0000008 magnetization 46.3862377
augmentation part 200.5389016 magnetization 31.2770799
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.670334 electrons x Angstroem
Tr[quadrupol] -14394.400795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013146 eV
added-field ion interaction 49.599442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89934E+00 rms(broyden)= 0.89568E+00
rms(prec ) = 0.10621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6451
1.8739 1.1650 1.1650 0.7083 0.7083 0.7458 0.1038 0.3432 0.3432 0.2482
0.2053 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.23858838
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404410.64306476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.52426705
PAW double counting = 61575.13195861 -59954.08512363
entropy T*S EENTRO = -0.00397570
eigenvalues EBANDS = -2481.56135861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.35397742 eV
energy without entropy = -377.35000172 energy(sigma->0) = -377.35265219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12182
total energy-change (2. order) :-0.6468555E+01 (-0.1532690E+00)
number of electron 674.0000008 magnetization 44.2516302
augmentation part 201.3296334 magnetization 30.8979354
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.998935 electrons x Angstroem
Tr[quadrupol] -14390.499736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029193 eV
added-field ion interaction 79.874259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17798E+01 rms(broyden)= 0.17776E+01
rms(prec ) = 0.19805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6536
1.7931 1.7931 1.0273 0.7864 0.7864 0.5141 0.5141 0.1038 0.3453 0.2573
0.2581 0.2008 0.1164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.49735875
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404319.00000932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.30692330
PAW double counting = 61546.01735460 -59926.03286618
entropy T*S EENTRO = -0.00561686
eigenvalues EBANDS = -2604.65040816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.82253263 eV
energy without entropy = -383.81691577 energy(sigma->0) = -383.82066035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11327
total energy-change (2. order) :-0.6667466E+00 (-0.8532876E-01)
number of electron 674.0000008 magnetization 43.9549309
augmentation part 200.7129530 magnetization 31.3175526
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.969274 electrons x Angstroem
Tr[quadrupol] -14388.917152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027485 eV
added-field ion interaction 77.502594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10502E+01 rms(broyden)= 0.10490E+01
rms(prec ) = 0.11501E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6075
1.7947 1.7947 1.0234 0.7866 0.7866 0.5159 0.5159 0.3445 0.1038 0.2558
0.2597 0.2008 0.1163 0.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.12740115
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404300.04757340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.71919710
PAW double counting = 61416.17263505 -59795.62121075
entropy T*S EENTRO = -0.00971776
eigenvalues EBANDS = -2621.87474184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.48927922 eV
energy without entropy = -384.47956146 energy(sigma->0) = -384.48603996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.2445507E+00 (-0.8999261E-02)
number of electron 674.0000008 magnetization 44.0977755
augmentation part 200.6749135 magnetization 31.7932837
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.955330 electrons x Angstroem
Tr[quadrupol] -14388.860969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026700 eV
added-field ion interaction 76.387667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10064E+01 rms(broyden)= 0.10061E+01
rms(prec ) = 0.11019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5850
1.8121 1.8121 0.9821 0.7914 0.7914 0.5091 0.5091 0.3534 0.2570 0.2570
0.1038 0.2009 0.1358 0.1184 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1430.01325925
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404300.23133533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.59482657
PAW double counting = 61396.42085935 -59775.62739028
entropy T*S EENTRO = -0.01161131
eigenvalues EBANDS = -2620.93716941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.73382991 eV
energy without entropy = -384.72221859 energy(sigma->0) = -384.72995947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10372
total energy-change (2. order) :-0.6643117E-01 (-0.3658325E-02)
number of electron 674.0000008 magnetization 43.8658595
augmentation part 200.6617498 magnetization 31.1737162
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.971890 electrons x Angstroem
Tr[quadrupol] -14388.708839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027634 eV
added-field ion interaction 77.711803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99704E+00 rms(broyden)= 0.99682E+00
rms(prec ) = 0.10994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5964
1.8363 1.8363 0.9266 0.7888 0.7888 0.6386 0.3258 0.3730 0.3730 0.3601
0.3601 0.1038 0.2525 0.2613 0.2005 0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.33646117
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404296.15625847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.55359086
PAW double counting = 61395.91806032 -59775.12633246
entropy T*S EENTRO = -0.01143617
eigenvalues EBANDS = -2626.35907757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.80026108 eV
energy without entropy = -384.78882491 energy(sigma->0) = -384.79644902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10863
total energy-change (2. order) :-0.6596653E+00 (-0.4943765E-02)
number of electron 674.0000008 magnetization 43.1438311
augmentation part 200.7357824 magnetization 30.1651502
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.967018 electrons x Angstroem
Tr[quadrupol] -14388.659032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027358 eV
added-field ion interaction 77.322172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10639E+01 rms(broyden)= 0.10632E+01
rms(prec ) = 0.11745E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5918
1.8523 1.8523 0.7738 0.7738 0.7741 0.7741 0.5272 0.5272 0.3189 0.3863
0.3534 0.1038 0.2582 0.2582 0.2008 0.2090 0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1430.94710651
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404294.63562998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.12548549
PAW double counting = 61371.45917349 -59750.38311788
entropy T*S EENTRO = -0.01153047
eigenvalues EBANDS = -2628.00614478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.45992639 eV
energy without entropy = -385.44839593 energy(sigma->0) = -385.45608290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12536
total energy-change (2. order) :-0.1240876E+01 (-0.1650794E-01)
number of electron 674.0000008 magnetization 41.2641810
augmentation part 200.7293776 magnetization 28.4054705
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.949620 electrons x Angstroem
Tr[quadrupol] -14388.749074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026382 eV
added-field ion interaction 73.097779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10838E+01 rms(broyden)= 0.10835E+01
rms(prec ) = 0.11926E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6391
1.8385 1.8385 0.9313 0.9313 1.0570 0.7959 0.7959 0.5802 0.5802 0.3220
0.3692 0.1038 0.2992 0.2816 0.2489 0.2004 0.2130 0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.72368991
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404300.06970451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.42712125
PAW double counting = 61319.11890278 -59697.34625938
entropy T*S EENTRO = -0.00928421
eigenvalues EBANDS = -2619.58999928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.70080220 eV
energy without entropy = -386.69151799 energy(sigma->0) = -386.69770747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13603
total energy-change (2. order) :-0.1828058E+01 (-0.4278686E-01)
number of electron 674.0000008 magnetization 37.2264596
augmentation part 200.5075388 magnetization 25.0665649
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.901295 electrons x Angstroem
Tr[quadrupol] -14388.948985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023765 eV
added-field ion interaction 63.999607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75802E+00 rms(broyden)= 0.75648E+00
rms(prec ) = 0.82579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7052
2.3262 2.3262 1.2289 1.2289 0.8338 0.8338 0.8426 0.5892 0.5892 0.3306
0.4953 0.1038 0.3141 0.3141 0.2677 0.2491 0.2001 0.2078 0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.62813447
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404317.37078947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.91553803
PAW double counting = 61317.59071965 -59695.75960176
entropy T*S EENTRO = -0.01142145
eigenvalues EBANDS = -2593.56617099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.52886028 eV
energy without entropy = -388.51743883 energy(sigma->0) = -388.52505313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15535
total energy-change (2. order) :-0.5530477E+01 (-0.1714124E+00)
number of electron 674.0000008 magnetization 35.6870599
augmentation part 200.6321750 magnetization 24.4510066
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.878054 electrons x Angstroem
Tr[quadrupol] -14388.571537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022555 eV
added-field ion interaction 54.489960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99668E+00 rms(broyden)= 0.99556E+00
rms(prec ) = 0.10913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7168
2.6324 2.3927 1.3261 1.3261 0.8682 0.8682 0.7056 0.6040 0.6040 0.3309
0.4669 0.3795 0.3795 0.1038 0.3091 0.2679 0.2495 0.2007 0.2043 0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.11969755
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404323.27266921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.16824823
PAW double counting = 61201.47191792 -59578.54981040
entropy T*S EENTRO = -0.01236332
eigenvalues EBANDS = -2581.02908959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.05933760 eV
energy without entropy = -394.04697427 energy(sigma->0) = -394.05521649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14227
total energy-change (2. order) :-0.1447296E+01 (-0.3969816E-01)
number of electron 674.0000008 magnetization 33.1325387
augmentation part 200.5607092 magnetization 22.3501504
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.845197 electrons x Angstroem
Tr[quadrupol] -14388.960653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020899 eV
added-field ion interaction 49.929164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96919E+00 rms(broyden)= 0.96912E+00
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7519
3.5044 2.1853 1.3776 1.3776 0.9675 0.9675 0.6589 0.6589 0.3312 0.5851
0.5851 0.5290 0.1038 0.3391 0.3074 0.2490 0.2715 0.2715 0.2026 0.1997
0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.56055777
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404333.31972908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.19515288
PAW double counting = 61182.78746354 -59559.58067829
entropy T*S EENTRO = -0.01319300
eigenvalues EBANDS = -2567.18093828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.50663322 eV
energy without entropy = -395.49344022 energy(sigma->0) = -395.50223555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14556
total energy-change (2. order) :-0.2515385E+01 (-0.7268900E-01)
number of electron 674.0000008 magnetization 31.6833020
augmentation part 200.2936667 magnetization 22.0404364
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.737030 electrons x Angstroem
Tr[quadrupol] -14389.952261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015892 eV
added-field ion interaction 41.340289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65741E+00 rms(broyden)= 0.65596E+00
rms(prec ) = 0.69871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7467
3.7903 2.1821 1.3571 1.3571 0.9979 0.9979 0.6839 0.6839 0.3314 0.5894
0.5894 0.5307 0.3572 0.1038 0.2942 0.2910 0.2492 0.2625 0.2625 0.1169
0.2007 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.97668957
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404351.67705958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.86768464
PAW double counting = 61184.84085172 -59561.71345373
entropy T*S EENTRO = -0.01604315
eigenvalues EBANDS = -2540.34541860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.02201789 eV
energy without entropy = -398.00597474 energy(sigma->0) = -398.01667018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12790
total energy-change (2. order) :-0.1721949E+01 (-0.1712519E-01)
number of electron 674.0000008 magnetization 31.1247516
augmentation part 200.2196759 magnetization 21.9417917
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.683255 electrons x Angstroem
Tr[quadrupol] -14390.190590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013658 eV
added-field ion interaction 32.208267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62214E+00 rms(broyden)= 0.62182E+00
rms(prec ) = 0.65321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7266
3.8163 2.1803 1.3602 1.3602 0.9812 0.9812 0.6820 0.6820 0.3314 0.5798
0.5798 0.5232 0.3606 0.3058 0.3058 0.1038 0.3040 0.2749 0.2493 0.1169
0.2331 0.2019 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.84690233
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404358.68161358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.29582377
PAW double counting = 61160.71790189 -59537.42874264
entropy T*S EENTRO = -0.01851726
eigenvalues EBANDS = -2524.52045281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.74396707 eV
energy without entropy = -399.72544981 energy(sigma->0) = -399.73779465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11180
total energy-change (2. order) :-0.5323478E+00 (-0.3736820E-02)
number of electron 674.0000008 magnetization 30.4271693
augmentation part 200.2004647 magnetization 21.4339838
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.669357 electrons x Angstroem
Tr[quadrupol] -14390.203499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013108 eV
added-field ion interaction 29.555975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60962E+00 rms(broyden)= 0.60955E+00
rms(prec ) = 0.63834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7224
3.8301 2.1835 1.3481 1.3481 0.9831 0.9831 0.6407 0.6407 0.6114 0.6114
0.3315 0.5372 0.5372 0.5048 0.3500 0.1038 0.3042 0.2491 0.2665 0.2633
0.1169 0.2035 0.1993 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.19516009
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404359.15289073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.83820109
PAW double counting = 61147.77922951 -59524.39470954
entropy T*S EENTRO = -0.01925844
eigenvalues EBANDS = -2521.56677804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.27631483 eV
energy without entropy = -400.25705638 energy(sigma->0) = -400.26989535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11966
total energy-change (2. order) :-0.6973717E+00 (-0.7568021E-02)
number of electron 674.0000008 magnetization 29.1450456
augmentation part 200.2259145 magnetization 20.2548697
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.665053 electrons x Angstroem
Tr[quadrupol] -14390.059568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012940 eV
added-field ion interaction 27.381683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59309E+00 rms(broyden)= 0.59274E+00
rms(prec ) = 0.62688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7390
3.9335 2.1796 1.3279 1.3279 1.1316 1.1316 0.7667 0.7667 0.3315 0.6449
0.6449 0.5909 0.5909 0.5224 0.3624 0.1038 0.3061 0.3061 0.2730 0.2730
0.2493 0.1169 0.2002 0.2002 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.02103610
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404354.36354371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.24170548
PAW double counting = 61133.93437420 -59510.52334286
entropy T*S EENTRO = -0.02206014
eigenvalues EBANDS = -2524.30658688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.97368656 eV
energy without entropy = -400.95162643 energy(sigma->0) = -400.96633319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13967
total energy-change (2. order) :-0.1211017E+01 (-0.2791768E-01)
number of electron 674.0000008 magnetization 28.8442814
augmentation part 200.3222549 magnetization 20.0511346
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.658186 electrons x Angstroem
Tr[quadrupol] -14389.968887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012674 eV
added-field ion interaction 27.098945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67109E+00 rms(broyden)= 0.66918E+00
rms(prec ) = 0.72027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7315
3.9021 2.1850 1.3378 1.3378 1.1912 1.1912 0.8337 0.8337 0.3315 0.6553
0.6553 0.6021 0.6021 0.5079 0.3972 0.1038 0.3026 0.3026 0.2829 0.2829
0.2495 0.1169 0.2299 0.1985 0.2020 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.73856384
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404342.33058491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.17415777
PAW double counting = 61126.24010630 -59503.06244115
entropy T*S EENTRO = -0.02188738
eigenvalues EBANDS = -2535.96734972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.18470401 eV
energy without entropy = -402.16281663 energy(sigma->0) = -402.17740822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11515
total energy-change (2. order) : 0.1310192E-01 (-0.3770401E-02)
number of electron 674.0000008 magnetization 28.1543650
augmentation part 200.2900544 magnetization 19.5435030
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.643033 electrons x Angstroem
Tr[quadrupol] -14390.097796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012097 eV
added-field ion interaction 26.475047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63708E+00 rms(broyden)= 0.63688E+00
rms(prec ) = 0.68162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
3.9511 2.1663 1.3326 1.3326 1.1510 1.1510 0.8051 0.8051 0.6551 0.6551
0.6038 0.6038 0.4452 0.3315 0.5290 0.3994 0.1038 0.3090 0.3090 0.2804
0.2804 0.2489 0.2575 0.1169 0.2014 0.1991 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.11524220
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404342.57222834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.20063298
PAW double counting = 61135.90081387 -59512.80653676
entropy T*S EENTRO = -0.02353500
eigenvalues EBANDS = -2535.03072229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.17160209 eV
energy without entropy = -402.14806709 energy(sigma->0) = -402.16375709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11976
total energy-change (2. order) :-0.4625648E+00 (-0.4456516E-02)
number of electron 674.0000008 magnetization 26.4869765
augmentation part 200.2922725 magnetization 18.1947863
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.625343 electrons x Angstroem
Tr[quadrupol] -14390.252028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011440 eV
added-field ion interaction 25.746712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64710E+00 rms(broyden)= 0.64689E+00
rms(prec ) = 0.69427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7053
3.9451 2.1730 1.3347 1.3347 1.1546 1.1546 0.8037 0.8037 0.6514 0.6514
0.5998 0.5998 0.3315 0.5311 0.3971 0.3971 0.3897 0.1038 0.3086 0.3086
0.2807 0.2807 0.2490 0.2571 0.1169 0.2014 0.1992 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.38756428
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404341.04361490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.83435284
PAW double counting = 61133.18617812 -59510.04754327
entropy T*S EENTRO = -0.02624574
eigenvalues EBANDS = -2535.96958948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.63416690 eV
energy without entropy = -402.60792116 energy(sigma->0) = -402.62541832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14223
total energy-change (2. order) :-0.1102026E+01 (-0.1729016E-01)
number of electron 674.0000008 magnetization 24.7259652
augmentation part 200.3044548 magnetization 17.2488758
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.612986 electrons x Angstroem
Tr[quadrupol] -14391.771609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010993 eV
added-field ion interaction 49.014034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69161E+00 rms(broyden)= 0.69110E+00
rms(prec ) = 0.74684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7369
3.9914 2.1638 1.2791 1.2791 1.3262 1.3262 0.9298 0.9298 0.8159 0.8159
0.3315 0.6611 0.6611 0.6007 0.6007 0.5414 0.4024 0.1038 0.3067 0.3067
0.2855 0.2855 0.2711 0.2490 0.1169 0.2016 0.1998 0.1998 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.65533343
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404337.94637671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.99857246
PAW double counting = 61116.48900600 -59493.21003629
entropy T*S EENTRO = -0.02861206
eigenvalues EBANDS = -2562.73881109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.73619302 eV
energy without entropy = -403.70758096 energy(sigma->0) = -403.72665567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14277
total energy-change (2. order) :-0.8914239E+00 (-0.1794528E-01)
number of electron 674.0000008 magnetization 24.3560397
augmentation part 200.2972640 magnetization 17.8528145
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.577600 electrons x Angstroem
Tr[quadrupol] -14391.324828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009760 eV
added-field ion interaction 32.397767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71568E+00 rms(broyden)= 0.71540E+00
rms(prec ) = 0.76791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7386
4.0306 2.1531 1.3735 1.3735 1.3368 1.3368 1.0752 1.0752 0.8318 0.8318
0.3315 0.6709 0.6709 0.6045 0.6045 0.5299 0.4238 0.1038 0.3065 0.3065
0.2880 0.2880 0.2710 0.2487 0.1169 0.2158 0.2007 0.2007 0.1896 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.04029923
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404335.22818301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.22667127
PAW double counting = 61104.62263655 -59481.38011709
entropy T*S EENTRO = -0.02824803
eigenvalues EBANDS = -2548.92540713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.62761697 eV
energy without entropy = -404.59936894 energy(sigma->0) = -404.61820096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11714
total energy-change (2. order) :-0.8666813E-01 (-0.2866068E-02)
number of electron 674.0000008 magnetization 24.3900942
augmentation part 200.2898951 magnetization 18.1199204
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.561329 electrons x Angstroem
Tr[quadrupol] -14391.115295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009218 eV
added-field ion interaction 24.785937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70979E+00 rms(broyden)= 0.70978E+00
rms(prec ) = 0.75757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7541
4.0386 2.1491 1.6801 1.6801 1.0202 1.2840 1.2840 0.8318 0.8318 0.8480
0.8480 0.3315 0.6735 0.6735 0.6126 0.6126 0.5378 0.4591 0.1038 0.1169
0.3100 0.3100 0.3104 0.2790 0.2790 0.2513 0.2513 0.2012 0.1995 0.1888
0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.42901142
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404336.35969745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07529211
PAW double counting = 61108.14307051 -59485.05692272
entropy T*S EENTRO = -0.02764040
eigenvalues EBANDS = -2539.96212979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.71428510 eV
energy without entropy = -404.68664469 energy(sigma->0) = -404.70507163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10850
total energy-change (2. order) : 0.1385440E+00 (-0.1581608E-02)
number of electron 674.0000008 magnetization 25.9680745
augmentation part 200.2941150 magnetization 19.6598798
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.564416 electrons x Angstroem
Tr[quadrupol] -14390.785316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009320 eV
added-field ion interaction 21.554219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72307E+00 rms(broyden)= 0.72302E+00
rms(prec ) = 0.77094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8240
4.3042 2.6180 2.1226 1.9771 1.9771 1.2338 1.2338 0.9431 0.9431 0.8181
0.8181 0.3315 0.6949 0.6949 0.6229 0.6229 0.5312 0.5312 0.1038 0.3516
0.3516 0.1169 0.3048 0.2844 0.2844 0.2806 0.2490 0.2535 0.2013 0.1994
0.1885 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.19719158
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404332.81756749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.27823651
PAW double counting = 61105.48579338 -59482.36547177
entropy T*S EENTRO = -0.02760429
eigenvalues EBANDS = -2540.37105022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.57574106 eV
energy without entropy = -404.54813677 energy(sigma->0) = -404.56653963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16129
total energy-change (2. order) : 0.3592988E+00 (-0.4191106E-01)
number of electron 674.0000008 magnetization 27.9200768
augmentation part 200.3745230 magnetization 20.3893110
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.594983 electrons x Angstroem
Tr[quadrupol] -14389.932186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010357 eV
added-field ion interaction 20.946298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82921E+00 rms(broyden)= 0.82863E+00
rms(prec ) = 0.88806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8910
4.8412 4.6095 2.0569 1.8282 1.8282 1.2578 1.2578 1.0419 1.0419 0.8617
0.8617 0.3315 0.7131 0.7131 0.5998 0.5998 0.5490 0.5490 0.5409 0.1038
0.3591 0.1169 0.3196 0.3041 0.3041 0.2729 0.2729 0.2494 0.2494 0.2013
0.1994 0.1885 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.58823392
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404316.26303814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.95932072
PAW double counting = 61114.65317126 -59491.82197214
entropy T*S EENTRO = -0.02865869
eigenvalues EBANDS = -2556.34823047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.21644229 eV
energy without entropy = -404.18778360 energy(sigma->0) = -404.20688939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16590
total energy-change (2. order) :-0.8665099E-01 (-0.3297241E-01)
number of electron 674.0000008 magnetization 29.5007485
augmentation part 200.4289091 magnetization 20.5418619
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.594506 electrons x Angstroem
Tr[quadrupol] -14391.049739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010340 eV
added-field ion interaction 42.215022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91519E+00 rms(broyden)= 0.91508E+00
rms(prec ) = 0.97856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8937
5.4945 4.8070 2.0343 1.7579 1.7579 1.2200 1.2200 1.1077 1.1077 0.8835
0.8835 0.7126 0.7126 0.3315 0.5955 0.5955 0.5610 0.5610 0.5197 0.1038
0.3747 0.3200 0.3081 0.3081 0.1169 0.2705 0.2705 0.2493 0.2493 0.2013
0.1995 0.1887 0.1771 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.85697436
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404319.46188096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.07719057
PAW double counting = 61131.47810718 -59509.03712172
entropy T*S EENTRO = -0.01679033
eigenvalues EBANDS = -2574.24430361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.30309328 eV
energy without entropy = -404.28630295 energy(sigma->0) = -404.29749651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14519
total energy-change (2. order) : 0.3024530E+00 (-0.8717114E-02)
number of electron 674.0000008 magnetization 27.2719046
augmentation part 200.4289047 magnetization 17.6798667
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.583042 electrons x Angstroem
Tr[quadrupol] -14390.291532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009945 eV
added-field ion interaction 29.223863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95764E+00 rms(broyden)= 0.95762E+00
rms(prec ) = 0.10159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8538
5.0918 4.1040 2.0352 1.7977 1.7977 1.3048 1.3048 1.0398 1.0398 0.8530
0.8530 0.3315 0.4522 0.7204 0.7204 0.6034 0.6034 0.5595 0.5595 0.5629
0.1038 0.3625 0.1169 0.3229 0.3060 0.3060 0.2731 0.2731 0.2498 0.2498
0.2013 0.1994 0.2165 0.1885 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.86621041
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404322.19017973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.31331105
PAW double counting = 61145.48319585 -59523.30429846
entropy T*S EENTRO = -0.01165535
eigenvalues EBANDS = -2558.20195531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.00064030 eV
energy without entropy = -403.98898494 energy(sigma->0) = -403.99675518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14570
total energy-change (2. order) :-0.1001266E+01 (-0.1397148E-01)
number of electron 674.0000008 magnetization 24.6618377
augmentation part 200.4085428 magnetization 15.8463211
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.581239 electrons x Angstroem
Tr[quadrupol] -14391.632514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009884 eV
added-field ion interaction 46.475568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87598E+00 rms(broyden)= 0.87596E+00
rms(prec ) = 0.93780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8580
5.6109 2.3285 2.3285 1.9746 1.7178 1.7178 1.4333 1.4333 1.0170 1.0170
0.8304 0.8304 0.3315 0.7313 0.7313 0.6190 0.6190 0.5742 0.5742 0.5742
0.1038 0.4009 0.1169 0.3367 0.3122 0.3122 0.2811 0.2811 0.2818 0.2491
0.2509 0.1885 0.1995 0.2014 0.2014 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.11797642
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404324.30973496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.37734041
PAW double counting = 61133.63331335 -59511.18665259
entropy T*S EENTRO = -0.01671665
eigenvalues EBANDS = -2573.66216360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.00190638 eV
energy without entropy = -404.98518972 energy(sigma->0) = -404.99633416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16232
total energy-change (2. order) :-0.9787320E+00 (-0.4317450E-01)
number of electron 674.0000008 magnetization 24.6911460
augmentation part 200.3527993 magnetization 17.2312210
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.532362 electrons x Angstroem
Tr[quadrupol] -14392.627006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008291 eV
added-field ion interaction 48.920849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83322E+00 rms(broyden)= 0.83309E+00
rms(prec ) = 0.88523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8800
5.6242 3.0027 3.0027 1.9517 1.6422 1.6422 1.4802 1.4802 1.0277 1.0277
0.8276 0.8276 0.7401 0.7401 0.3315 0.6284 0.6284 0.5990 0.5990 0.5438
0.1038 0.4193 0.1169 0.3368 0.3368 0.3210 0.2922 0.2922 0.2683 0.2683
0.2491 0.2491 0.2013 0.1995 0.1781 0.1885 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.56485000
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404332.32675023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27012424
PAW double counting = 61155.53625590 -59533.07624374
entropy T*S EENTRO = -0.02664991
eigenvalues EBANDS = -2567.96695588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.98063837 eV
energy without entropy = -405.95398847 energy(sigma->0) = -405.97175507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15296
total energy-change (2. order) : 0.3992973E+00 (-0.2563068E-01)
number of electron 674.0000008 magnetization 24.8520600
augmentation part 200.3276812 magnetization 17.5774896
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.512666 electrons x Angstroem
Tr[quadrupol] -14393.055514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007689 eV
added-field ion interaction 50.170140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89783E+00 rms(broyden)= 0.89769E+00
rms(prec ) = 0.93846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8656
5.6052 3.1444 3.1444 1.9562 1.6465 1.6465 1.4633 1.4633 1.0303 1.0303
0.8291 0.8291 0.7397 0.7397 0.3315 0.6279 0.6279 0.5959 0.5959 0.5446
0.4046 0.1038 0.3339 0.3339 0.3247 0.2917 0.2917 0.2667 0.2667 0.2488
0.2488 0.1169 0.2013 0.1995 0.1780 0.1888 0.1882 0.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.81474349
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404337.46735195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.40246200
PAW double counting = 61210.09725773 -59587.87492257
entropy T*S EENTRO = -0.02924649
eigenvalues EBANDS = -2563.56901454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.58134111 eV
energy without entropy = -405.55209461 energy(sigma->0) = -405.57159228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13139
total energy-change (2. order) : 0.4501769E+00 (-0.7708340E-02)
number of electron 674.0000008 magnetization 24.7061819
augmentation part 200.3421271 magnetization 17.4417253
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.506072 electrons x Angstroem
Tr[quadrupol] -14393.238727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007493 eV
added-field ion interaction 51.034734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96418E+00 rms(broyden)= 0.96409E+00
rms(prec ) = 0.10024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8535
5.9546 1.9756 1.9674 1.9674 1.9184 1.6887 1.6887 1.4448 1.4448 1.0442
1.0442 0.8150 0.8150 0.7573 0.7573 0.3315 0.6383 0.6383 0.6155 0.6155
0.5109 0.4402 0.4402 0.1038 0.3613 0.1169 0.3202 0.3024 0.3024 0.2769
0.2769 0.2522 0.2522 0.2483 0.2013 0.1994 0.1781 0.1885 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.67953391
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404340.00858765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64690118
PAW double counting = 61223.73133761 -59601.49024404
entropy T*S EENTRO = -0.02867518
eigenvalues EBANDS = -2561.70616131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.13116423 eV
energy without entropy = -405.10248905 energy(sigma->0) = -405.12160584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11123
total energy-change (2. order) :-0.2846126E+00 (-0.2138948E-02)
number of electron 674.0000008 magnetization 24.3179419
augmentation part 200.3230186 magnetization 17.0745852
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.507078 electrons x Angstroem
Tr[quadrupol] -14393.268694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007522 eV
added-field ion interaction 52.649128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91587E+00 rms(broyden)= 0.91586E+00
rms(prec ) = 0.95456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8863
6.2812 3.4607 1.9615 1.9615 1.8785 1.7430 1.7430 1.3904 1.3904 1.0558
1.0558 0.8113 0.8113 0.7677 0.7677 0.3315 0.6475 0.6475 0.6073 0.6073
0.5089 0.4705 0.4705 0.1038 0.3767 0.1169 0.3254 0.3098 0.3098 0.2801
0.2801 0.2759 0.2524 0.2480 0.2411 0.2013 0.1994 0.1781 0.1885 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.29389771
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404340.61866964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46588595
PAW double counting = 61221.60948469 -59599.41708525
entropy T*S EENTRO = -0.02868170
eigenvalues EBANDS = -2562.76533981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.41577681 eV
energy without entropy = -405.38709511 energy(sigma->0) = -405.40621624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12054
total energy-change (2. order) :-0.2789778E+00 (-0.2704387E-02)
number of electron 674.0000008 magnetization 23.2892629
augmentation part 200.3051994 magnetization 16.1673090
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.489425 electrons x Angstroem
Tr[quadrupol] -14393.321740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007008 eV
added-field ion interaction 50.816270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87162E+00 rms(broyden)= 0.87161E+00
rms(prec ) = 0.91045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9164
6.7288 4.0846 2.2228 2.2228 1.8108 1.8108 1.8440 1.3326 1.3326 1.0587
1.0587 0.8063 0.8063 0.7890 0.7890 0.3315 0.6649 0.6649 0.5792 0.5792
0.5782 0.5782 0.5049 0.4400 0.1038 0.1169 0.3442 0.3171 0.2892 0.2892
0.2907 0.2907 0.2562 0.2485 0.2485 0.1781 0.1885 0.2013 0.1995 0.1960
0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.46155498
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404343.15478593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22424597
PAW double counting = 61221.51842866 -59599.39179866
entropy T*S EENTRO = -0.02908100
eigenvalues EBANDS = -2558.36804990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.69475465 eV
energy without entropy = -405.66567365 energy(sigma->0) = -405.68506098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13408
total energy-change (2. order) :-0.3761924E+00 (-0.4419528E-02)
number of electron 674.0000008 magnetization 20.8165664
augmentation part 200.2791741 magnetization 14.1263665
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.448696 electrons x Angstroem
Tr[quadrupol] -14393.482351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005890 eV
added-field ion interaction 46.587451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83652E+00 rms(broyden)= 0.83650E+00
rms(prec ) = 0.87455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9499
7.5284 4.3560 2.5181 2.5181 1.8582 1.8582 1.8646 1.2973 1.2973 1.0525
1.0525 0.8856 0.8856 0.7651 0.7651 0.3315 0.6981 0.6981 0.6110 0.6110
0.6058 0.6058 0.4863 0.4863 0.1038 0.1169 0.3402 0.3402 0.3158 0.2976
0.2976 0.2759 0.2759 0.2482 0.2513 0.2513 0.2013 0.1994 0.1885 0.1935
0.1781 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.23385391
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404348.46270674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80699403
PAW double counting = 61220.23042252 -59598.18221012
entropy T*S EENTRO = -0.02933741
eigenvalues EBANDS = -2548.71269447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.07094703 eV
energy without entropy = -406.04160962 energy(sigma->0) = -406.06116789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15218
total energy-change (2. order) :-0.5088622E+00 (-0.1182644E-01)
number of electron 674.0000008 magnetization 20.2158199
augmentation part 200.2284324 magnetization 14.6825159
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.388428 electrons x Angstroem
Tr[quadrupol] -14393.744520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004414 eV
added-field ion interaction 40.329888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83133E+00 rms(broyden)= 0.83128E+00
rms(prec ) = 0.86874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9314
7.5829 4.3613 2.5386 2.5386 1.8543 1.8543 1.8705 1.2996 1.2996 1.0547
1.0547 0.8840 0.8840 0.7596 0.7596 0.3315 0.6984 0.6984 0.6116 0.6116
0.6056 0.6056 0.4836 0.4836 0.1038 0.3388 0.3388 0.1169 0.3165 0.2971
0.2971 0.2741 0.2741 0.2514 0.2514 0.2481 0.0716 0.2013 0.1994 0.1939
0.1885 0.1781 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.97776611
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404355.21961279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21198859
PAW double counting = 61201.95156149 -59579.91929495
entropy T*S EENTRO = -0.02498636
eigenvalues EBANDS = -2535.60196257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.57980924 eV
energy without entropy = -406.55482288 energy(sigma->0) = -406.57148045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11146
total energy-change (2. order) : 0.3195229E-02 (-0.5596608E-03)
number of electron 674.0000008 magnetization 21.1690092
augmentation part 200.2204380 magnetization 15.9208309
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.376014 electrons x Angstroem
Tr[quadrupol] -14393.777660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004136 eV
added-field ion interaction 37.919090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83476E+00 rms(broyden)= 0.83475E+00
rms(prec ) = 0.87219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9310
7.4467 4.4026 2.3846 2.3846 1.8829 1.8829 1.8557 1.2724 1.2724 0.8529
1.0295 1.0295 0.9530 0.9530 0.7732 0.7732 0.3315 0.7085 0.7085 0.6156
0.6156 0.6181 0.6181 0.4911 0.4911 0.1038 0.3633 0.3633 0.1169 0.3197
0.3077 0.3077 0.2814 0.2814 0.2802 0.2537 0.2483 0.2483 0.2013 0.1994
0.1885 0.1929 0.1781 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.56724645
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404355.78957487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21486288
PAW double counting = 61193.74445508 -59571.67287260
entropy T*S EENTRO = -0.02269706
eigenvalues EBANDS = -2532.66276513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.57661401 eV
energy without entropy = -406.55391695 energy(sigma->0) = -406.56904832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11332
total energy-change (2. order) : 0.2228987E+00 (-0.7408057E-03)
number of electron 674.0000008 magnetization 29.8913320
augmentation part 200.2163912 magnetization 24.1245589
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.371487 electrons x Angstroem
Tr[quadrupol] -14393.662101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004037 eV
added-field ion interaction 37.462592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81589E+00 rms(broyden)= 0.81588E+00
rms(prec ) = 0.85535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8875
4.6416 3.9785 3.9785 2.0635 2.0635 1.7436 1.2149 1.2149 0.4102 0.9761
0.9761 0.8206 0.8206 0.9795 0.9795 0.6366 0.6366 0.6185 0.6185 0.6094
0.6094 0.5087 0.1167 0.1167 0.3957 0.3527 0.3134 0.3071 0.3071 0.2837
0.2837 0.2795 0.2539 0.2491 0.1782 0.1812 0.2024 0.1989 0.1886 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.11084693
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404356.50317357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.42067987
PAW double counting = 61209.53564017 -59587.56390543
entropy T*S EENTRO = -0.02653149
eigenvalues EBANDS = -2531.37200300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.35371528 eV
energy without entropy = -406.32718380 energy(sigma->0) = -406.34487146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17631
total energy-change (2. order) : 0.2849723E+01 (-0.5963750E-01)
number of electron 674.0000008 magnetization 35.3399366
augmentation part 200.3126126 magnetization 25.7481662
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.372247 electrons x Angstroem
Tr[quadrupol] -14393.071719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004054 eV
added-field ion interaction 38.649807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87973E+00 rms(broyden)= 0.87945E+00
rms(prec ) = 0.91976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9881
8.7463 4.9483 3.4002 2.0295 2.0295 1.9164 1.1994 1.1994 1.0073 1.0073
0.3992 0.8295 0.8295 0.9386 0.9386 0.6688 0.6688 0.6339 0.6339 0.5943
0.5943 0.5303 0.4542 0.1145 0.1145 0.3667 0.3114 0.3114 0.3116 0.2984
0.2796 0.2796 0.2806 0.2549 0.2490 0.2022 0.1995 0.1928 0.1886 0.1782
0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.29804605
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404354.38715277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.19836767
PAW double counting = 61310.02604594 -59688.39251335
entropy T*S EENTRO = -0.01091495
eigenvalues EBANDS = -2534.28060204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.50399221 eV
energy without entropy = -403.49307726 energy(sigma->0) = -403.50035390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17213
total energy-change (2. order) :-0.1468435E+00 (-0.2447242E-01)
number of electron 674.0000008 magnetization 35.4357391
augmentation part 200.3000785 magnetization 24.7769774
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.388105 electrons x Angstroem
Tr[quadrupol] -14392.879812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004407 eV
added-field ion interaction 40.296326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10574E+01 rms(broyden)= 0.10574E+01
rms(prec ) = 0.10791E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9503
8.0536 4.9617 3.3973 2.0438 2.0438 1.8928 1.1955 1.1955 1.0286 1.0286
0.9832 0.9832 0.8303 0.8303 0.3972 0.0716 0.6676 0.6676 0.6226 0.6226
0.5958 0.5958 0.4462 0.4462 0.1138 0.1138 0.3645 0.3127 0.3127 0.3160
0.2979 0.2782 0.2782 0.2799 0.2545 0.2489 0.1782 0.1813 0.2023 0.1990
0.1886 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.94421147
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404353.93430428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.44621365
PAW double counting = 61349.68513183 -59728.16410932
entropy T*S EENTRO = 0.00131782
eigenvalues EBANDS = -2536.67402813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.65083572 eV
energy without entropy = -403.65215354 energy(sigma->0) = -403.65127499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11429
total energy-change (2. order) :-0.3544514E+00 (-0.3065253E-03)
number of electron 674.0000008 magnetization 35.4062566
augmentation part 200.2983213 magnetization 24.7410255
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.388562 electrons x Angstroem
Tr[quadrupol] -14392.871698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004417 eV
added-field ion interaction 40.343769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10637E+01 rms(broyden)= 0.10637E+01
rms(prec ) = 0.10853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9269
7.7333 4.9788 3.4039 2.0382 2.0382 1.9022 1.1930 1.1930 0.4096 0.9804
0.9804 0.8296 0.8296 0.9984 0.9984 0.2160 0.6873 0.6873 0.6141 0.6141
0.5951 0.5951 0.4532 0.4532 0.1015 0.1206 0.1206 0.3650 0.3132 0.3132
0.3148 0.3015 0.2801 0.2801 0.2767 0.2545 0.2490 0.1782 0.1812 0.2022
0.1990 0.1886 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.99164440
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404353.79653499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.10811491
PAW double counting = 61350.61358105 -59729.08932490
entropy T*S EENTRO = 0.00144201
eigenvalues EBANDS = -2536.87894082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.00528711 eV
energy without entropy = -404.00672912 energy(sigma->0) = -404.00576778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11197
total energy-change (2. order) :-0.3431286E-01 (-0.1013125E-03)
number of electron 674.0000008 magnetization 32.0199120
augmentation part 200.2964128 magnetization 21.3550316
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.386635 electrons x Angstroem
Tr[quadrupol] -14392.896686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004373 eV
added-field ion interaction 40.143719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10618E+01 rms(broyden)= 0.10618E+01
rms(prec ) = 0.10830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9032
5.5399 5.2874 3.5949 2.0065 2.0065 1.9263 0.9496 1.1780 1.1780 0.4197
0.8228 0.8228 0.9761 0.9761 1.0191 1.0191 0.5152 0.5152 0.6723 0.6723
0.6147 0.6147 0.6218 0.6218 0.4995 0.1181 0.1181 0.3878 0.3572 0.3114
0.3114 0.3140 0.2868 0.2823 0.2823 0.2489 0.2552 0.2543 0.1781 0.1811
0.2021 0.1993 0.1927 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.79163822
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404354.47982005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.06031139
PAW double counting = 61350.85834783 -59729.33476624
entropy T*S EENTRO = 0.00125578
eigenvalues EBANDS = -2535.98129815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.03959996 eV
energy without entropy = -404.04085575 energy(sigma->0) = -404.04001856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16927
total energy-change (2. order) :-0.6847105E+00 (-0.6500283E-02)
number of electron 674.0000008 magnetization 22.2833819
augmentation part 200.3044457 magnetization 12.1103370
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.346400 electrons x Angstroem
Tr[quadrupol] -14393.316745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003510 eV
added-field ion interaction 35.966195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88190E+00 rms(broyden)= 0.88188E+00
rms(prec ) = 0.90604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8692
5.4784 2.5258 2.7523 2.7523 1.8960 1.8960 2.0956 1.0150 1.0150 0.4929
1.0035 1.0035 0.7598 0.7598 0.5534 0.5534 0.6814 0.6814 0.5922 0.5922
0.5790 0.5790 0.1192 0.1192 0.3836 0.3836 0.3251 0.3251 0.3317 0.2897
0.2806 0.2578 0.2578 0.2512 0.2459 0.1992 0.1786 0.1808 0.1932 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.61497687
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404358.87668593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17411599
PAW double counting = 61326.58105930 -59704.99928225
entropy T*S EENTRO = -0.00864428
eigenvalues EBANDS = -2527.25458144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.72431050 eV
energy without entropy = -404.71566621 energy(sigma->0) = -404.72142907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1097006E+01 (-0.8517742E-01)
number of electron 674.0000008 magnetization 17.9459959
augmentation part 200.0667545 magnetization 11.7513447
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.209774 electrons x Angstroem
Tr[quadrupol] -14394.440341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001287 eV
added-field ion interaction 21.154632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75098E+00 rms(broyden)= 0.74798E+00
rms(prec ) = 0.77652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8861
6.0359 3.2147 3.2147 2.5150 2.1667 1.7103 1.7103 1.0071 1.0071 0.5083
1.0173 1.0173 0.7650 0.7650 0.5643 0.5643 0.6821 0.6821 0.6394 0.6394
0.5525 0.5525 0.4477 0.1179 0.1179 0.3707 0.3405 0.3057 0.3057 0.1783
0.1809 0.1991 0.1888 0.1927 0.2849 0.2849 0.2424 0.2515 0.2645 0.2645
0.2622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.80563667
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404372.91203578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66048431
PAW double counting = 61237.74941428 -59616.14010253
entropy T*S EENTRO = -0.02807202
eigenvalues EBANDS = -2498.00137249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.82131631 eV
energy without entropy = -405.79324428 energy(sigma->0) = -405.81195897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17680
total energy-change (2. order) : 0.4859503E-01 (-0.2741388E-01)
number of electron 674.0000008 magnetization 11.3897241
augmentation part 200.0177738 magnetization 7.2662880
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.119906 electrons x Angstroem
Tr[quadrupol] -14394.549304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction 6.725592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69856E+00 rms(broyden)= 0.69813E+00
rms(prec ) = 0.72968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9218
7.6234 3.4136 3.4136 2.6826 2.1855 1.5589 1.5589 1.0596 1.0596 0.4810
0.9770 0.9770 0.7690 0.7690 0.6446 0.6446 0.6758 0.6758 0.5929 0.5929
0.5307 0.5307 0.4026 0.4026 0.4200 0.1254 0.1254 0.3598 0.3187 0.3187
0.3222 0.2873 0.2630 0.2630 0.2532 0.2532 0.2481 0.1799 0.1799 0.1881
0.1951 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.37746404
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404378.44807014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77181460
PAW double counting = 61204.33129164 -59582.78259064
entropy T*S EENTRO = -0.02072087
eigenvalues EBANDS = -2478.04664115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.77272127 eV
energy without entropy = -405.75200041 energy(sigma->0) = -405.76581432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17806
total energy-change (2. order) :-0.1741319E+00 (-0.2604800E-01)
number of electron 674.0000008 magnetization 6.7555027
augmentation part 199.9647740 magnetization 4.8940510
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.036906 electrons x Angstroem
Tr[quadrupol] -14395.504849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 1.299273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63027E+00 rms(broyden)= 0.63014E+00
rms(prec ) = 0.65922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9558
9.4057 3.5079 3.5079 2.7535 2.2501 1.5344 1.5344 1.1340 1.1340 0.4780
0.9185 0.9185 0.7446 0.7446 0.7306 0.7306 0.6733 0.6733 0.4807 0.4807
0.5400 0.5400 0.5040 0.4253 0.4253 0.1226 0.1226 0.3612 0.3375 0.3149
0.3149 0.1787 0.1811 0.1884 0.1994 0.1936 0.2539 0.2539 0.2889 0.2619
0.2619 0.2482 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.95152608
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404390.28482321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57404432
PAW double counting = 61166.98685667 -59545.40061458
entropy T*S EENTRO = 0.01203178
eigenvalues EBANDS = -2460.83060551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.94685322 eV
energy without entropy = -405.95888500 energy(sigma->0) = -405.95086381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17415
total energy-change (2. order) :-0.6223879E-01 (-0.1181426E-01)
number of electron 674.0000008 magnetization 6.6551935
augmentation part 199.9519446 magnetization 5.4241830
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.008576 electrons x Angstroem
Tr[quadrupol] -14396.180350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.225144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53333E+00 rms(broyden)= 0.53327E+00
rms(prec ) = 0.55697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9577
10.1614 3.4596 3.4596 2.7656 2.2426 1.5300 1.5300 1.1414 1.1414 0.4786
0.9121 0.9121 0.7641 0.7641 0.7255 0.7255 0.6628 0.6628 0.5756 0.5756
0.5522 0.5522 0.4832 0.3057 0.3057 0.4300 0.1254 0.1463 0.3553 0.3090
0.3090 0.3306 0.1753 0.1753 0.1827 0.1906 0.1928 0.2040 0.3014 0.2928
0.2644 0.2644 0.2483 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42714609
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404396.86794056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48208936
PAW double counting = 61144.69222228 -59523.10093744
entropy T*S EENTRO = 0.01732230
eigenvalues EBANDS = -2452.70372529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.00909201 eV
energy without entropy = -406.02641432 energy(sigma->0) = -406.01486612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13999
total energy-change (2. order) : 0.6402680E-02 (-0.1010622E-02)
number of electron 674.0000008 magnetization 8.3077930
augmentation part 199.9715582 magnetization 7.0987322
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.004747 electrons x Angstroem
Tr[quadrupol] -14396.009607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.110455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53570E+00 rms(broyden)= 0.53570E+00
rms(prec ) = 0.56032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8075
4.1712 3.0809 3.0809 1.7881 1.9127 1.5330 1.5330 0.8337 0.9785 0.9785
0.9474 0.9474 0.6386 0.6386 0.7418 0.7418 0.6338 0.6338 0.4435 0.4435
0.5381 0.5381 0.3720 0.3720 0.3630 0.3630 0.1134 0.3094 0.2886 0.2701
0.2256 0.2256 0.1747 0.2059 0.1810 0.1869 0.1869 0.1924 0.2464 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54183711
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404390.90003063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48762909
PAW double counting = 61140.05551941 -59518.52586592
entropy T*S EENTRO = 0.01748012
eigenvalues EBANDS = -2458.72398976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.00268933 eV
energy without entropy = -406.02016946 energy(sigma->0) = -406.00851604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17491
total energy-change (2. order) : 0.2846380E+00 (-0.1289729E-01)
number of electron 674.0000008 magnetization 3.5819124
augmentation part 200.0234704 magnetization 2.2550088
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.117970 electrons x Angstroem
Tr[quadrupol] -14394.423738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction 2.393228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57585E+00 rms(broyden)= 0.57577E+00
rms(prec ) = 0.58934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8628
8.0248 2.5158 2.5158 1.7423 1.8881 1.5154 1.5154 0.8136 0.9875 0.9875
1.0055 1.0055 0.6462 0.6462 0.7551 0.7551 0.6144 0.6144 0.4570 0.4570
0.5612 0.5054 0.3827 0.3827 0.3943 0.3588 0.1134 0.3096 0.2978 0.2829
0.2704 0.1930 0.1930 0.2470 0.2470 0.2224 0.1809 0.1775 0.2030 0.1925
0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.04511348
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404362.52623260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67417849
PAW double counting = 61134.58742154 -59513.30427596
entropy T*S EENTRO = 0.01815419
eigenvalues EBANDS = -2489.25714167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.71805130 eV
energy without entropy = -405.73620549 energy(sigma->0) = -405.72410270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17140
total energy-change (2. order) :-0.1120821E+01 (-0.6725865E-02)
number of electron 674.0000008 magnetization 1.5336738
augmentation part 200.0711903 magnetization 0.7974357
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.149000 electrons x Angstroem
Tr[quadrupol] -14394.383300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000650 eV
added-field ion interaction 3.022715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47165E+00 rms(broyden)= 0.47158E+00
rms(prec ) = 0.47728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8694
8.8898 2.4722 2.4722 1.7499 1.8767 0.7911 1.3888 1.3888 1.0815 1.0815
0.9745 0.9745 0.6576 0.6576 0.6741 0.6741 0.7583 0.7583 0.4501 0.4501
0.5709 0.5441 0.4312 0.3843 0.3674 0.3674 0.1126 0.2293 0.2293 0.3210
0.3058 0.2838 0.2706 0.2510 0.2510 0.2335 0.1779 0.1812 0.1951 0.1951
0.1911 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.67435834
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404349.16173291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.45255434
PAW double counting = 61101.64999394 -59480.43312744
entropy T*S EENTRO = 0.00589159
eigenvalues EBANDS = -2503.07154161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.83887251 eV
energy without entropy = -406.84476410 energy(sigma->0) = -406.84083637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15748
total energy-change (2. order) :-0.3889302E+00 (-0.2221835E-02)
number of electron 674.0000008 magnetization 0.7160907
augmentation part 200.1267005 magnetization 0.4713083
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.180668 electrons x Angstroem
Tr[quadrupol] -14394.423568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000955 eV
added-field ion interaction 8.516582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44685E+00 rms(broyden)= 0.44673E+00
rms(prec ) = 0.45260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8854
9.7044 2.6788 2.6788 1.8609 1.8538 1.3858 1.3858 0.8075 1.0773 1.0773
0.9756 0.9756 0.6347 0.6347 0.6793 0.6793 0.7539 0.7539 0.4512 0.4512
0.5682 0.5682 0.2914 0.2914 0.4304 0.0852 0.3850 0.3611 0.3611 0.3187
0.3031 0.1626 0.2803 0.2664 0.2664 0.1780 0.1806 0.1960 0.1960 0.1910
0.1972 0.2488 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.16791947
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404337.05039027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01076902
PAW double counting = 61086.11963133 -59464.94374340
entropy T*S EENTRO = 0.00173439
eigenvalues EBANDS = -2520.57845453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.22780276 eV
energy without entropy = -407.22953714 energy(sigma->0) = -407.22838088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13625
total energy-change (2. order) :-0.7122052E-01 (-0.8914315E-03)
number of electron 674.0000008 magnetization 1.4119026
augmentation part 200.2375846 magnetization 1.6795173
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.194608 electrons x Angstroem
Tr[quadrupol] -14394.539125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001108 eV
added-field ion interaction 12.076884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48319E+00 rms(broyden)= 0.48256E+00
rms(prec ) = 0.50562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8920
10.8201 2.6947 2.6947 1.9591 1.3147 1.3147 1.3280 1.3280 1.0771 1.0771
0.9441 0.9441 0.6800 0.6800 0.6022 0.6022 0.7351 0.7351 0.0842 0.4379
0.4379 0.5852 0.5681 0.3287 0.3287 0.4250 0.3853 0.3553 0.3553 0.3301
0.1487 0.1487 0.3032 0.2759 0.2759 0.2809 0.2517 0.2493 0.2236 0.1779
0.1801 0.1968 0.1921 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.72806892
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404334.11398592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.93657592
PAW double counting = 61080.05821532 -59458.89219331
entropy T*S EENTRO = -0.00266495
eigenvalues EBANDS = -2527.05777050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.29902327 eV
energy without entropy = -407.29635833 energy(sigma->0) = -407.29813496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13427
total energy-change (2. order) :-0.8789249E-01 (-0.1457813E-02)
number of electron 674.0000008 magnetization 2.7006911
augmentation part 200.1544398 magnetization 2.5483970
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.210863 electrons x Angstroem
Tr[quadrupol] -14394.421316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001301 eV
added-field ion interaction 14.343950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41959E+00 rms(broyden)= 0.41932E+00
rms(prec ) = 0.42790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8282
6.8425 3.0310 3.0310 2.2933 1.4568 1.4568 0.8509 0.8509 1.0048 0.8980
0.8980 0.8203 0.6663 0.6663 0.1550 0.6318 0.6318 0.5293 0.5293 0.5155
0.5155 0.2622 0.2622 0.4404 0.3813 0.3489 0.3025 0.3139 0.1881 0.1881
0.2855 0.2624 0.2472 0.2388 0.2163 0.1715 0.1981 0.1908 0.1758 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.99494193
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404330.24876889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.84140680
PAW double counting = 61085.94410606 -59464.79719535
entropy T*S EENTRO = 0.00061203
eigenvalues EBANDS = -2533.16674960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.38691577 eV
energy without entropy = -407.38752780 energy(sigma->0) = -407.38711978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17642
total energy-change (2. order) :-0.1092851E+01 (-0.5317175E-01)
number of electron 674.0000008 magnetization 1.3024648
augmentation part 200.1577435 magnetization 1.0222738
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.283661 electrons x Angstroem
Tr[quadrupol] -14393.553817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002354 eV
added-field ion interaction 20.142359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22532E+00 rms(broyden)= 0.22381E+00
rms(prec ) = 0.22925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8433
8.5254 2.9357 2.9357 1.6605 1.4535 1.4535 1.3140 0.8300 0.8300 0.9027
0.9027 0.8052 0.6770 0.6770 0.1531 0.5503 0.5503 0.5738 0.5738 0.6163
0.4539 0.4539 0.2679 0.2679 0.3647 0.3438 0.3438 0.3443 0.1546 0.1546
0.3012 0.2856 0.2380 0.2380 0.2505 0.2505 0.2024 0.1773 0.1915 0.1876
0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.79229724
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404304.66526740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69096559
PAW double counting = 61125.72382309 -59504.58848117
entropy T*S EENTRO = -0.00164037
eigenvalues EBANDS = -2564.47619452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.47976630 eV
energy without entropy = -408.47812593 energy(sigma->0) = -408.47921951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15907
total energy-change (2. order) :-0.3124062E+00 (-0.3115002E-02)
number of electron 674.0000008 magnetization 1.7554303
augmentation part 200.1659331 magnetization 1.7553465
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.272520 electrons x Angstroem
Tr[quadrupol] -14393.566557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002173 eV
added-field ion interaction 19.351233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17007E+00 rms(broyden)= 0.16999E+00
rms(prec ) = 0.17555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8628
9.4994 2.9099 2.9099 1.3934 1.3934 1.4732 1.4732 0.8670 0.8670 0.9559
0.9559 0.7372 0.7372 0.8365 0.1543 0.6014 0.6014 0.4984 0.4984 0.5745
0.5745 0.2478 0.2478 0.4962 0.4319 0.4319 0.1427 0.1427 0.3682 0.3447
0.3300 0.2935 0.2935 0.2887 0.2545 0.2472 0.2245 0.2021 0.1770 0.1812
0.1918 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.00135272
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404300.50166323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39300238
PAW double counting = 61115.49447716 -59494.37448502
entropy T*S EENTRO = -0.00148160
eigenvalues EBANDS = -2567.84810617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.79217251 eV
energy without entropy = -408.79069092 energy(sigma->0) = -408.79167865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15404
total energy-change (2. order) :-0.1039377E+00 (-0.2522428E-02)
number of electron 674.0000008 magnetization 2.1915320
augmentation part 200.1500238 magnetization 2.0280429
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.263315 electrons x Angstroem
Tr[quadrupol] -14393.522077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002028 eV
added-field ion interaction 18.697590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14301E+00 rms(broyden)= 0.14288E+00
rms(prec ) = 0.14913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8865
10.1318 2.9693 2.9693 1.6508 1.6508 1.3675 1.3675 0.9105 0.9105 0.9999
0.8361 0.8361 0.7908 0.7908 0.1613 0.6354 0.6354 0.7361 0.6921 0.5215
0.5215 0.4776 0.4776 0.2284 0.2284 0.3962 0.3962 0.1723 0.1723 0.3553
0.3302 0.1766 0.1821 0.1885 0.1916 0.2023 0.2169 0.2973 0.2973 0.2459
0.2584 0.2521 0.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.34785444
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404299.31200419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29096051
PAW double counting = 61124.10862217 -59502.99803765
entropy T*S EENTRO = -0.00127904
eigenvalues EBANDS = -2568.37695774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.89611026 eV
energy without entropy = -408.89483122 energy(sigma->0) = -408.89568391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16309
total energy-change (2. order) :-0.1766880E+00 (-0.3837187E-02)
number of electron 674.0000008 magnetization 1.8737339
augmentation part 200.1497525 magnetization 1.5432523
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.261790 electrons x Angstroem
Tr[quadrupol] -14393.174837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002005 eV
added-field ion interaction 18.589345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14550E+00 rms(broyden)= 0.14536E+00
rms(prec ) = 0.15280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
10.1884 2.9468 2.9468 1.6582 1.6582 1.3972 1.3972 0.8885 0.8885 1.0983
0.9098 0.9098 0.1612 0.7686 0.7686 0.7889 0.6403 0.6403 0.5359 0.5359
0.6450 0.4843 0.4843 0.2585 0.2585 0.4177 0.1737 0.1737 0.3677 0.3319
0.3319 0.3288 0.3288 0.2881 0.2738 0.2634 0.2490 0.2490 0.2189 0.1761
0.1841 0.1841 0.1954 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.23963259
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404290.66088194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09356699
PAW double counting = 61130.02056968 -59508.92753622
entropy T*S EENTRO = -0.00035534
eigenvalues EBANDS = -2576.88252525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.07279825 eV
energy without entropy = -409.07244291 energy(sigma->0) = -409.07267980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14531
total energy-change (2. order) :-0.1284399E+00 (-0.1220673E-02)
number of electron 674.0000008 magnetization 2.3840674
augmentation part 200.1589431 magnetization 2.0803932
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.277277 electrons x Angstroem
Tr[quadrupol] -14392.953693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002249 eV
added-field ion interaction 19.689048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13920E+00 rms(broyden)= 0.13907E+00
rms(prec ) = 0.14589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8351
7.8972 2.3218 2.3218 1.6034 1.6034 1.5272 1.0221 1.0221 1.0912 1.0912
0.8909 0.8909 0.6935 0.6935 0.6501 0.6501 0.1001 0.3750 0.3750 0.5691
0.5691 0.5477 0.3847 0.3847 0.1577 0.1577 0.3629 0.3335 0.3335 0.3428
0.3093 0.3093 0.1762 0.1924 0.1818 0.2873 0.2371 0.2532 0.2466 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.33909090
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404283.58064741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93388732
PAW double counting = 61125.29935518 -59504.16187472
entropy T*S EENTRO = -0.00047809
eigenvalues EBANDS = -2585.07530254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.20123813 eV
energy without entropy = -409.20076003 energy(sigma->0) = -409.20107876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14883
total energy-change (2. order) :-0.2016409E-01 (-0.2101368E-02)
number of electron 674.0000008 magnetization 1.8432234
augmentation part 200.1782665 magnetization 1.3635466
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.293276 electrons x Angstroem
Tr[quadrupol] -14392.700160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002516 eV
added-field ion interaction 20.825109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16756E+00 rms(broyden)= 0.16719E+00
rms(prec ) = 0.17696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8286
7.8830 2.2801 2.2801 1.6805 1.6805 1.5576 1.0346 1.0346 1.1091 1.1091
0.7150 0.7150 0.8929 0.8929 0.6671 0.6671 0.3889 0.3889 0.0931 0.5999
0.5999 0.5436 0.3847 0.3847 0.3421 0.3421 0.3623 0.3623 0.1250 0.3032
0.3032 0.1742 0.1742 0.1811 0.1923 0.2836 0.2722 0.2388 0.2388 0.2495
0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.47488559
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404276.88665344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88634265
PAW double counting = 61125.67466980 -59504.49410177
entropy T*S EENTRO = 0.00194532
eigenvalues EBANDS = -2592.92322160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.22140221 eV
energy without entropy = -409.22334753 energy(sigma->0) = -409.22205065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12721
total energy-change (2. order) :-0.3627570E-01 (-0.4327598E-03)
number of electron 674.0000008 magnetization 1.9435173
augmentation part 200.1847864 magnetization 1.5696838
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.296912 electrons x Angstroem
Tr[quadrupol] -14392.642251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002579 eV
added-field ion interaction 21.083259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16462E+00 rms(broyden)= 0.16458E+00
rms(prec ) = 0.17466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8292
7.8689 2.3857 2.3857 1.6815 1.6815 1.5075 1.0460 1.0460 1.1542 1.1542
0.7653 0.7653 0.9025 0.9025 0.6985 0.6985 0.0902 0.4133 0.4133 0.6022
0.6022 0.5000 0.3689 0.3689 0.4578 0.3661 0.3661 0.3623 0.1599 0.1599
0.1762 0.1818 0.1927 0.2051 0.2987 0.2987 0.2916 0.2916 0.2755 0.2448
0.2448 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.73297271
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404274.04946824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83703165
PAW double counting = 61118.35991683 -59497.15409038
entropy T*S EENTRO = 0.00124251
eigenvalues EBANDS = -2596.03001423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25767791 eV
energy without entropy = -409.25892042 energy(sigma->0) = -409.25809208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12800
total energy-change (2. order) :-0.2955083E-01 (-0.4346303E-03)
number of electron 674.0000008 magnetization 2.7800057
augmentation part 200.1853607 magnetization 2.3635414
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.296788 electrons x Angstroem
Tr[quadrupol] -14392.446742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002577 eV
added-field ion interaction 21.074486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16484E+00 rms(broyden)= 0.16482E+00
rms(prec ) = 0.17521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8415
7.8945 2.4546 2.4546 1.6637 1.6637 1.0905 1.0905 1.4613 1.3363 1.3363
0.9294 0.9294 0.9040 0.9040 0.6677 0.6677 0.0932 0.3642 0.3642 0.6376
0.6376 0.4213 0.4213 0.5196 0.5196 0.4309 0.3753 0.3753 0.1679 0.1679
0.1924 0.1739 0.1766 0.1817 0.3213 0.3213 0.2930 0.2930 0.2891 0.2407
0.2407 0.2486 0.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.72420152
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404269.93298198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79644668
PAW double counting = 61115.20732581 -59493.98907448
entropy T*S EENTRO = 0.00160621
eigenvalues EBANDS = -2600.13948374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.28722874 eV
energy without entropy = -409.28883495 energy(sigma->0) = -409.28776414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15368
total energy-change (2. order) :-0.2126459E+00 (-0.2318269E-02)
number of electron 674.0000008 magnetization 2.7434522
augmentation part 200.2555437 magnetization 1.9508771
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.323494 electrons x Angstroem
Tr[quadrupol] -14391.750465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003062 eV
added-field ion interaction 22.970862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25988E+00 rms(broyden)= 0.25901E+00
rms(prec ) = 0.28405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8301
7.7301 2.3486 2.3486 1.8567 1.6723 1.6723 1.3404 1.3404 1.0808 1.0808
0.9326 0.9326 0.9008 0.9008 0.6077 0.6077 0.6794 0.6794 0.0901 0.4119
0.4119 0.5646 0.5355 0.4351 0.4351 0.4209 0.3726 0.3553 0.1776 0.1776
0.3165 0.3165 0.1738 0.1738 0.1784 0.1784 0.1975 0.3092 0.2894 0.2894
0.2437 0.2437 0.2469 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.62009256
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404253.71247147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57353252
PAW double counting = 61113.52392988 -59492.31645258
entropy T*S EENTRO = -0.00006094
eigenvalues EBANDS = -2618.23317584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.49987464 eV
energy without entropy = -409.49981370 energy(sigma->0) = -409.49985432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13932
total energy-change (2. order) :-0.4392771E-01 (-0.1305436E-02)
number of electron 674.0000008 magnetization 2.1682181
augmentation part 200.3434796 magnetization 1.1279905
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.337755 electrons x Angstroem
Tr[quadrupol] -14391.438792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003337 eV
added-field ion interaction 23.983485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38454E+00 rms(broyden)= 0.38372E+00
rms(prec ) = 0.42475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7308
3.5337 2.4495 2.4495 1.9153 1.9153 0.9140 0.9140 1.2292 1.2292 0.6961
0.6961 0.8941 0.8941 0.8637 0.1368 0.5965 0.5965 0.6251 0.5782 0.5782
0.0346 0.4215 0.4215 0.5151 0.2135 0.2135 0.3728 0.3728 0.3604 0.1648
0.1780 0.1815 0.1932 0.2976 0.2976 0.2798 0.2692 0.2402 0.2440 0.2552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.63243984
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404245.14037900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52004069
PAW double counting = 61110.86720429 -59489.64855070
entropy T*S EENTRO = 0.00082370
eigenvalues EBANDS = -2627.82011241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.54380234 eV
energy without entropy = -409.54462604 energy(sigma->0) = -409.54407691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12227
total energy-change (2. order) : 0.1389437E+00 (-0.5190599E-03)
number of electron 674.0000008 magnetization 2.4145947
augmentation part 200.2983182 magnetization 1.6474971
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.322702 electrons x Angstroem
Tr[quadrupol] -14391.631941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003047 eV
added-field ion interaction 22.914612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30554E+00 rms(broyden)= 0.30548E+00
rms(prec ) = 0.33798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7242
3.6249 2.5406 2.5406 1.8886 1.8886 1.0061 1.0061 1.2549 1.2549 0.5829
0.5829 0.8806 0.8806 0.8633 0.1426 0.5942 0.5942 0.6327 0.5716 0.5716
0.0167 0.4494 0.4494 0.5148 0.2477 0.2477 0.3456 0.3366 0.3366 0.1691
0.1747 0.1805 0.1931 0.2949 0.2949 0.2759 0.2759 0.2441 0.2441 0.2559
0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.56385834
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404248.99944030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63207144
PAW double counting = 61107.31432347 -59486.11112813
entropy T*S EENTRO = -0.00107413
eigenvalues EBANDS = -2622.84820054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.40485861 eV
energy without entropy = -409.40378449 energy(sigma->0) = -409.40450057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11948
total energy-change (2. order) :-0.9567326E-01 (-0.2838385E-03)
number of electron 674.0000008 magnetization 3.3294070
augmentation part 200.3163421 magnetization 2.4435617
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.329228 electrons x Angstroem
Tr[quadrupol] -14391.409039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003171 eV
added-field ion interaction 23.377972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33166E+00 rms(broyden)= 0.33165E+00
rms(prec ) = 0.36774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7352
3.6554 3.6554 2.1649 1.6832 1.6832 1.0627 1.0627 1.2892 1.2892 0.2498
0.9273 0.9273 0.8670 0.3926 0.3926 0.5899 0.5899 0.5858 0.5858 0.6000
0.6000 0.6033 0.0371 0.5107 0.4199 0.4199 0.3438 0.3438 0.3399 0.2957
0.2957 0.1683 0.1785 0.1785 0.1969 0.2056 0.2056 0.2839 0.2639 0.2523
0.2406 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.02709364
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404244.04445591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54381810
PAW double counting = 61105.96840325 -59484.76998756
entropy T*S EENTRO = -0.00037614
eigenvalues EBANDS = -2628.26975850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.50053188 eV
energy without entropy = -409.50015574 energy(sigma->0) = -409.50040650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14493
total energy-change (2. order) :-0.5840704E-01 (-0.1098328E-02)
number of electron 674.0000008 magnetization 3.3864177
augmentation part 200.3198221 magnetization 2.2379066
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.340174 electrons x Angstroem
Tr[quadrupol] -14391.080762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003385 eV
added-field ion interaction 24.155271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35728E+00 rms(broyden)= 0.35726E+00
rms(prec ) = 0.39579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7550
3.9242 3.9242 1.5833 1.5833 1.6489 1.6489 1.0257 1.0257 1.2789 1.2789
0.6467 0.6467 0.8393 0.8393 0.2067 0.8357 0.8357 0.6277 0.6277 0.6043
0.6043 0.0128 0.5501 0.5501 0.4156 0.4156 0.3608 0.3468 0.3468 0.1689
0.1698 0.1799 0.2138 0.2138 0.1962 0.2097 0.2907 0.2907 0.2849 0.2704
0.2473 0.2473 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.80417773
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404238.69048024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51442712
PAW double counting = 61108.00773882 -59486.82531112
entropy T*S EENTRO = 0.00140474
eigenvalues EBANDS = -2634.41562721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55893892 eV
energy without entropy = -409.56034366 energy(sigma->0) = -409.55940716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13566
total energy-change (2. order) :-0.6365921E-01 (-0.5860986E-03)
number of electron 674.0000008 magnetization 2.6074202
augmentation part 200.3335518 magnetization 1.3864378
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.350024 electrons x Angstroem
Tr[quadrupol] -14390.791546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003584 eV
added-field ion interaction 24.854720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39124E+00 rms(broyden)= 0.39122E+00
rms(prec ) = 0.43388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7698
3.9200 3.9200 2.0276 2.0276 1.6014 1.6014 1.0490 1.0490 1.3102 1.3102
0.6406 0.6406 0.8910 0.8910 0.2070 0.8084 0.8084 0.6320 0.6320 0.6889
0.6045 0.6045 0.0155 0.5364 0.4042 0.4042 0.3875 0.3875 0.3479 0.3340
0.1683 0.1717 0.1799 0.2862 0.2862 0.1981 0.2033 0.2088 0.2380 0.2380
0.2677 0.2490 0.2490 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.50342804
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404231.86460268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46745574
PAW double counting = 61102.30252704 -59481.11775929
entropy T*S EENTRO = 0.00213640
eigenvalues EBANDS = -2641.96051462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62259812 eV
energy without entropy = -409.62473452 energy(sigma->0) = -409.62331026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12355
total energy-change (2. order) :-0.5664763E-01 (-0.3586469E-03)
number of electron 674.0000008 magnetization 1.9406823
augmentation part 200.3432706 magnetization 0.8874994
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.356898 electrons x Angstroem
Tr[quadrupol] -14390.616926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003726 eV
added-field ion interaction 24.277933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40724E+00 rms(broyden)= 0.40724E+00
rms(prec ) = 0.45234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7595
5.3102 3.0309 1.7179 1.5249 1.5249 1.1302 1.1302 1.4014 0.8165 0.8165
0.8400 0.8400 0.8614 0.8614 0.1770 0.5175 0.5175 0.6605 0.6605 0.6320
0.0256 0.5302 0.3940 0.3940 0.3971 0.2812 0.2812 0.3328 0.3226 0.3091
0.2758 0.1706 0.1751 0.1789 0.2229 0.2229 0.1968 0.2075 0.2481 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.92649904
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404227.81725292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41358360
PAW double counting = 61094.59924216 -59473.40196654
entropy T*S EENTRO = 0.00114231
eigenvalues EBANDS = -2645.44522464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.67924575 eV
energy without entropy = -409.68038806 energy(sigma->0) = -409.67962652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12397
total energy-change (2. order) :-0.1332060E-01 (-0.3720830E-03)
number of electron 674.0000008 magnetization 2.2005849
augmentation part 200.3623014 magnetization 1.2932098
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.359045 electrons x Angstroem
Tr[quadrupol] -14390.611048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003771 eV
added-field ion interaction 23.352725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42735E+00 rms(broyden)= 0.42735E+00
rms(prec ) = 0.47496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7639
5.9696 3.0782 1.6034 1.6034 1.6075 1.1165 1.1165 1.3542 0.7962 0.7962
0.8522 0.8522 0.9013 0.9013 0.1958 0.4548 0.4548 0.6666 0.6666 0.6215
0.0410 0.5260 0.4015 0.4015 0.3961 0.2617 0.2617 0.3411 0.3335 0.2025
0.2025 0.1728 0.1728 0.1798 0.1983 0.2997 0.2997 0.2761 0.2489 0.2489
0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.00124650
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404227.14591997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40986699
PAW double counting = 61094.03615739 -59472.84491006
entropy T*S EENTRO = 0.00048917
eigenvalues EBANDS = -2645.19422762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.69256635 eV
energy without entropy = -409.69305553 energy(sigma->0) = -409.69272941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12673
total energy-change (2. order) :-0.5872364E-01 (-0.3864756E-03)
number of electron 674.0000008 magnetization 1.9681114
augmentation part 200.3807231 magnetization 0.9484894
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.372378 electrons x Angstroem
Tr[quadrupol] -14390.242249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004057 eV
added-field ion interaction 24.219921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46539E+00 rms(broyden)= 0.46538E+00
rms(prec ) = 0.51542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7548
5.7383 3.1276 1.5463 1.5463 1.5376 1.0053 1.0053 1.2379 0.4663 0.4663
1.0823 1.0823 0.9489 0.9489 0.8294 0.8294 0.6674 0.6674 0.0563 0.0090
0.5953 0.5293 0.5293 0.4703 0.4703 0.4066 0.2893 0.2893 0.3448 0.1882
0.1882 0.1698 0.1751 0.1823 0.1962 0.2443 0.2443 0.3008 0.3008 0.2815
0.2481 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.86815653
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404219.06514273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38398592
PAW double counting = 61093.46053716 -59472.28631755
entropy T*S EENTRO = 0.00085397
eigenvalues EBANDS = -2654.15809454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.75128999 eV
energy without entropy = -409.75214397 energy(sigma->0) = -409.75157465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10619
total energy-change (2. order) :-0.1532408E-01 (-0.5960168E-04)
number of electron 674.0000008 magnetization 1.9637322
augmentation part 200.3867559 magnetization 0.9961459
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.376970 electrons x Angstroem
Tr[quadrupol] -14390.186254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004157 eV
added-field ion interaction 24.518606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47816E+00 rms(broyden)= 0.47816E+00
rms(prec ) = 0.52939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7791
6.3497 3.2274 1.6183 1.6183 1.6012 1.6012 0.5738 0.5738 0.9372 0.9372
1.1466 1.1466 0.9721 0.9721 0.7901 0.7901 0.6341 0.6341 0.0833 0.5931
0.5083 0.5083 0.5369 0.5369 0.0487 0.3901 0.3642 0.2854 0.2854 0.2183
0.2183 0.1693 0.1841 0.1841 0.1754 0.1824 0.2133 0.3149 0.2949 0.2949
0.2767 0.2506 0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.16674093
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404217.25093033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37758388
PAW double counting = 61092.55849312 -59471.39067953
entropy T*S EENTRO = 0.00055014
eigenvalues EBANDS = -2656.27310354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.76661408 eV
energy without entropy = -409.76716422 energy(sigma->0) = -409.76679746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9573
total energy-change (2. order) : 0.2618004E-02 (-0.1210338E-04)
number of electron 674.0000008 magnetization 1.9159326
augmentation part 200.3880070 magnetization 0.9469460
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.378137 electrons x Angstroem
Tr[quadrupol] -14390.164367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004183 eV
added-field ion interaction 24.594515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48132E+00 rms(broyden)= 0.48132E+00
rms(prec ) = 0.53263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8065
6.5603 3.2365 1.8644 1.6899 1.6899 1.6163 1.6163 0.9146 0.9146 1.1337
1.1337 1.0409 1.0409 0.3101 0.7794 0.7794 0.6753 0.6753 0.0443 0.6338
0.5049 0.5049 0.5533 0.5533 0.3731 0.3731 0.2789 0.2789 0.1280 0.3616
0.3437 0.1591 0.2257 0.2257 0.1710 0.1888 0.1888 0.1868 0.1905 0.2976
0.2811 0.2713 0.2462 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.24262467
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404216.79259199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38363019
PAW double counting = 61092.52776548 -59471.36041392
entropy T*S EENTRO = 0.00052523
eigenvalues EBANDS = -2656.81026699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.76399607 eV
energy without entropy = -409.76452130 energy(sigma->0) = -409.76417115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9324
total energy-change (2. order) :-0.6208134E-02 (-0.1125590E-04)
number of electron 674.0000008 magnetization 1.1321706
augmentation part 200.3900947 magnetization 0.1714001
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.380008 electrons x Angstroem
Tr[quadrupol] -14390.124892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004225 eV
added-field ion interaction 24.716177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48675E+00 rms(broyden)= 0.48675E+00
rms(prec ) = 0.53818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7178
3.9130 2.5717 1.1296 1.1296 1.6385 1.3293 1.3293 1.1726 1.1726 1.0647
1.0647 0.8536 0.8536 0.6841 0.6841 0.1366 0.7218 0.6234 0.6234 0.5553
0.4600 0.4600 0.0720 0.4161 0.4161 0.3204 0.3204 0.3176 0.1622 0.1675
0.1717 0.1911 0.2289 0.2289 0.2962 0.2128 0.2811 0.2269 0.2550 0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.36424479
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404215.84098329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38214447
PAW double counting = 61091.96349198 -59470.79684782
entropy T*S EENTRO = 0.00044070
eigenvalues EBANDS = -2657.88742629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.77020421 eV
energy without entropy = -409.77064491 energy(sigma->0) = -409.77035111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17722
total energy-change (2. order) : 0.2505526E+00 (-0.2959470E-02)
number of electron 674.0000008 magnetization 1.2246558
augmentation part 200.3383648 magnetization 0.6029488
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.340681 electrons x Angstroem
Tr[quadrupol] -14391.155142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003396 eV
added-field ion interaction 22.158345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37451E+00 rms(broyden)= 0.37438E+00
rms(prec ) = 0.41764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
3.9026 2.6167 1.3989 1.3989 1.6422 1.3072 1.3072 1.1808 1.1808 1.0030
1.0030 0.2230 0.8426 0.8426 0.6724 0.6724 0.7208 0.6245 0.6245 0.5626
0.4726 0.4726 0.0627 0.4246 0.4246 0.2223 0.2223 0.1617 0.1675 0.1699
0.1871 0.1977 0.2094 0.2746 0.2746 0.2995 0.2995 0.2923 0.2552 0.2552
0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.80724183
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404238.33923864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55518315
PAW double counting = 61096.95596321 -59475.74754061
entropy T*S EENTRO = -0.00108521
eigenvalues EBANDS = -2632.79490659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.51965162 eV
energy without entropy = -409.51856641 energy(sigma->0) = -409.51928988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15651
total energy-change (2. order) :-0.8211609E-01 (-0.4303084E-03)
number of electron 674.0000008 magnetization 1.5692642
augmentation part 200.3691012 magnetization 0.8282280
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.342296 electrons x Angstroem
Tr[quadrupol] -14390.909193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003428 eV
added-field ion interaction 22.263355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42414E+00 rms(broyden)= 0.42410E+00
rms(prec ) = 0.47090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7182
3.8541 2.8627 1.4194 1.4194 1.6528 1.3767 1.3767 1.1252 1.1252 0.9196
0.9196 0.8397 0.8397 0.2601 0.8273 0.8273 0.7110 0.6342 0.6342 0.5518
0.5107 0.5107 0.4499 0.0937 0.2237 0.2237 0.3545 0.3545 0.3076 0.3076
0.2906 0.2906 0.1749 0.1749 0.1642 0.1689 0.1869 0.2038 0.2391 0.2391
0.2574 0.2617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.91222003
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404232.74558729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50278126
PAW double counting = 61098.13799767 -59476.91829097
entropy T*S EENTRO = 0.00014373
eigenvalues EBANDS = -2638.53576338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.60176770 eV
energy without entropy = -409.60191144 energy(sigma->0) = -409.60181562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16592
total energy-change (2. order) :-0.2528393E-01 (-0.1464356E-02)
number of electron 674.0000008 magnetization 1.9385043
augmentation part 200.3871889 magnetization 1.0664625
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.332500 electrons x Angstroem
Tr[quadrupol] -14390.824735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003234 eV
added-field ion interaction 20.634154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43173E+00 rms(broyden)= 0.43168E+00
rms(prec ) = 0.48213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7406
3.7526 2.9718 1.7216 1.7216 1.6835 1.6835 1.2922 1.2922 1.3846 0.8141
0.8141 0.8956 0.8956 0.1970 0.7827 0.7827 0.7114 0.5901 0.5901 0.5047
0.5047 0.0336 0.5643 0.5252 0.4996 0.4458 0.2981 0.2981 0.1586 0.1683
0.1732 0.1816 0.1816 0.1913 0.3152 0.3152 0.2199 0.3013 0.3013 0.3022
0.2768 0.2511 0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.28321172
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404231.81659918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47783186
PAW double counting = 61100.76197053 -59479.52546189
entropy T*S EENTRO = 0.00028253
eigenvalues EBANDS = -2637.85301844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62705163 eV
energy without entropy = -409.62733416 energy(sigma->0) = -409.62714581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15746
total energy-change (2. order) : 0.1664199E-01 (-0.8360995E-03)
number of electron 674.0000008 magnetization 1.9720099
augmentation part 200.3939199 magnetization 0.9976785
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.324890 electrons x Angstroem
Tr[quadrupol] -14390.853334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003088 eV
added-field ion interaction 20.161871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43395E+00 rms(broyden)= 0.43393E+00
rms(prec ) = 0.48566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7378
3.7899 2.5807 1.8402 1.8402 1.9363 1.6710 1.3315 1.3315 1.3427 0.8248
0.8248 0.9381 0.9381 0.1511 0.7893 0.7893 0.5252 0.5252 0.7129 0.5986
0.5986 0.5898 0.0271 0.5156 0.5156 0.4429 0.3013 0.3013 0.3251 0.3251
0.1583 0.1703 0.1703 0.1773 0.1898 0.1929 0.2188 0.2995 0.2995 0.3010
0.2764 0.2764 0.2511 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.81107560
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404233.05512547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49078797
PAW double counting = 61103.65987210 -59482.41710739
entropy T*S EENTRO = 0.00011729
eigenvalues EBANDS = -2636.14476097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.61040964 eV
energy without entropy = -409.61052693 energy(sigma->0) = -409.61044874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10818
total energy-change (2. order) : 0.1069803E-01 (-0.3657047E-04)
number of electron 674.0000008 magnetization 1.8848432
augmentation part 200.3952851 magnetization 0.9017922
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.323820 electrons x Angstroem
Tr[quadrupol] -14390.869437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003068 eV
added-field ion interaction 20.095520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43557E+00 rms(broyden)= 0.43556E+00
rms(prec ) = 0.48754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7368
3.5230 2.7612 1.7868 1.7868 1.6991 1.3965 1.3965 1.3694 1.3694 0.8726
0.8726 0.3142 0.3142 0.6420 0.6420 0.6735 0.6735 0.6897 0.6897 0.0170
0.5520 0.4917 0.4917 0.4420 0.3617 0.3617 0.1252 0.1721 0.1721 0.1714
0.1751 0.1937 0.3325 0.3325 0.3140 0.2988 0.2400 0.2400 0.2631 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.74474502
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404233.50914849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50051991
PAW double counting = 61103.66458404 -59482.42174896
entropy T*S EENTRO = 0.00009663
eigenvalues EBANDS = -2635.62349100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.59971161 eV
energy without entropy = -409.59980824 energy(sigma->0) = -409.59974382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10720
total energy-change (2. order) : 0.2469421E-01 (-0.2179050E-04)
number of electron 674.0000008 magnetization 1.8852786
augmentation part 200.3907027 magnetization 0.9316319
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.321924 electrons x Angstroem
Tr[quadrupol] -14390.932353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003032 eV
added-field ion interaction 19.977833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43104E+00 rms(broyden)= 0.43104E+00
rms(prec ) = 0.48220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7266
3.5199 2.8291 1.7940 1.7940 1.6916 1.3800 1.3800 1.3688 1.3688 0.8558
0.8558 0.6524 0.6524 0.6713 0.6713 0.6912 0.6912 0.3050 0.3050 0.0154
0.5483 0.4993 0.4993 0.4320 0.3476 0.3476 0.3631 0.3631 0.1252 0.3225
0.1738 0.1738 0.1716 0.1716 0.1964 0.2347 0.2347 0.2966 0.2795 0.2527
0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.62709354
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404235.04006395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51865238
PAW double counting = 61102.22231044 -59480.97264847
entropy T*S EENTRO = 0.00013262
eigenvalues EBANDS = -2633.97522521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.57501740 eV
energy without entropy = -409.57515002 energy(sigma->0) = -409.57506161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6343
total energy-change (2. order) :-0.4037983E-03 (-0.1084795E-05)
number of electron 674.0000008 magnetization 1.9180892
augmentation part 200.3905763 magnetization 0.9644069
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.322013 electrons x Angstroem
Tr[quadrupol] -14390.932459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003034 eV
added-field ion interaction 19.983351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43086E+00 rms(broyden)= 0.43086E+00
rms(prec ) = 0.48198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
3.6196 2.7974 1.7688 1.7688 1.7195 1.3821 1.3821 1.3395 1.3395 0.8113
0.8113 0.6617 0.6617 0.2975 0.2975 0.6681 0.6681 0.6880 0.6880 0.0151
0.5526 0.5526 0.3769 0.3769 0.4672 0.4132 0.4132 0.3682 0.1291 0.3220
0.1673 0.1673 0.1751 0.1751 0.1891 0.2981 0.2787 0.2638 0.2410 0.2410
0.2345 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.63260983
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404235.05445564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51825709
PAW double counting = 61102.20899026 -59480.95974648
entropy T*S EENTRO = 0.00013823
eigenvalues EBANDS = -2633.96594573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.57542120 eV
energy without entropy = -409.57555942 energy(sigma->0) = -409.57546727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11100
total energy-change (2. order) :-0.7708973E-03 (-0.4316576E-04)
number of electron 674.0000008 magnetization 1.9989560
augmentation part 200.3897346 magnetization 1.0375486
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.324477 electrons x Angstroem
Tr[quadrupol] -14390.898280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003080 eV
added-field ion interaction 20.136288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42904E+00 rms(broyden)= 0.42904E+00
rms(prec ) = 0.47954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7210
3.5012 2.8731 1.9837 1.9837 1.7213 1.4000 1.4000 1.3245 1.3245 0.8189
0.8189 0.6094 0.6094 0.2898 0.2898 0.5869 0.5869 0.6644 0.6644 0.6590
0.6590 0.0150 0.5997 0.5024 0.4987 0.4041 0.4041 0.4298 0.1135 0.1689
0.1689 0.1735 0.1735 0.1929 0.1929 0.3165 0.2894 0.2894 0.2960 0.2340
0.2532 0.2532 0.2623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.78550016
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404234.43163782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51573429
PAW double counting = 61101.83068412 -59480.58887656
entropy T*S EENTRO = 0.00023516
eigenvalues EBANDS = -2634.73256267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.57619209 eV
energy without entropy = -409.57642725 energy(sigma->0) = -409.57627048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13123
total energy-change (2. order) :-0.3726996E-01 (-0.8215211E-04)
number of electron 674.0000008 magnetization 1.9809668
augmentation part 200.3937203 magnetization 0.9896620
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.331341 electrons x Angstroem
Tr[quadrupol] -14390.765458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003212 eV
added-field ion interaction 20.562258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42933E+00 rms(broyden)= 0.42933E+00
rms(prec ) = 0.48008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7475
2.5234 2.5234 2.9428 2.9428 1.8766 1.5879 1.3289 1.3289 1.3530 0.9873
0.9873 0.7738 0.7738 0.3168 0.3168 0.6267 0.6267 0.6834 0.6834 0.6465
0.6465 0.0155 0.5768 0.4346 0.4346 0.4353 0.4353 0.1183 0.3185 0.3185
0.3522 0.1774 0.1774 0.1727 0.1727 0.1719 0.1918 0.3086 0.3086 0.2918
0.2301 0.2622 0.2545 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.21133879
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404231.13532991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47481019
PAW double counting = 61101.30249252 -59480.07402051
entropy T*S EENTRO = 0.00039940
eigenvalues EBANDS = -2638.43788378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.61346206 eV
energy without entropy = -409.61386146 energy(sigma->0) = -409.61359519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13893
total energy-change (2. order) :-0.3028477E-01 (-0.1692901E-03)
number of electron 674.0000008 magnetization 2.2021750
augmentation part 200.3926678 magnetization 1.2126082
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.338238 electrons x Angstroem
Tr[quadrupol] -14390.662683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003347 eV
added-field ion interaction 20.990223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42711E+00 rms(broyden)= 0.42711E+00
rms(prec ) = 0.47726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7265
2.8947 2.7603 1.4948 1.4948 1.9965 1.5765 1.4265 1.4265 1.3592 1.0931
1.0931 0.8509 0.6967 0.6967 0.7133 0.6538 0.6538 0.5466 0.5466 0.0621
0.2875 0.2875 0.0960 0.3732 0.3732 0.3571 0.3571 0.1587 0.1587 0.1687
0.1687 0.1765 0.1975 0.2258 0.2911 0.2516 0.2842 0.2809 0.2649 0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.63916870
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404228.55290375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43931400
PAW double counting = 61100.19452692 -59478.97788578
entropy T*S EENTRO = 0.00062011
eigenvalues EBANDS = -2641.43131827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.64374682 eV
energy without entropy = -409.64436694 energy(sigma->0) = -409.64395353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16833
total energy-change (2. order) :-0.1735411E-01 (-0.7949060E-03)
number of electron 674.0000008 magnetization 2.1939772
augmentation part 200.3849546 magnetization 1.1819622
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.347054 electrons x Angstroem
Tr[quadrupol] -14390.560079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003524 eV
added-field ion interaction 21.537355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39966E+00 rms(broyden)= 0.39962E+00
rms(prec ) = 0.44650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7258
2.9866 2.3881 2.3881 1.4631 1.4631 1.4899 1.4899 1.5207 1.1638 1.1638
1.3396 0.8213 0.8041 0.6935 0.6935 0.6232 0.6232 0.5551 0.5551 0.3702
0.3702 0.0678 0.3815 0.3815 0.3424 0.3424 0.1225 0.1225 0.3213 0.3005
0.2793 0.2793 0.2677 0.2603 0.2515 0.1953 0.1953 0.1771 0.1681 0.1681
0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.18612338
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404225.28999509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38086704
PAW double counting = 61104.00113708 -59482.83625343
entropy T*S EENTRO = 0.00125556
eigenvalues EBANDS = -2645.14896672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.66110094 eV
energy without entropy = -409.66235649 energy(sigma->0) = -409.66151946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13614
total energy-change (2. order) : 0.1019427E-02 (-0.1286732E-03)
number of electron 674.0000008 magnetization 1.8009745
augmentation part 200.3679820 magnetization 0.8257728
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.345583 electrons x Angstroem
Tr[quadrupol] -14390.548540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003494 eV
added-field ion interaction 21.446083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37453E+00 rms(broyden)= 0.37449E+00
rms(prec ) = 0.41779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7405
3.0623 2.5774 2.5774 1.4145 1.4145 1.3925 1.3925 1.5863 1.4255 1.4255
1.3633 0.8408 0.8408 0.7071 0.7071 0.6194 0.6194 0.0925 0.0925 0.5306
0.5306 0.4269 0.4269 0.4079 0.4079 0.3545 0.3227 0.3227 0.1581 0.1581
0.1661 0.1684 0.1802 0.1988 0.2027 0.3255 0.3173 0.2839 0.2797 0.2731
0.2531 0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.09488182
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404225.39011160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37008338
PAW double counting = 61104.02884734 -59482.86634878
entropy T*S EENTRO = 0.00088840
eigenvalues EBANDS = -2644.94305332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.66008151 eV
energy without entropy = -409.66096991 energy(sigma->0) = -409.66037764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16297
total energy-change (2. order) :-0.3359888E-01 (-0.8306880E-03)
number of electron 674.0000008 magnetization 1.5372585
augmentation part 200.3188004 magnetization 0.7847281
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.348216 electrons x Angstroem
Tr[quadrupol] -14390.437008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003547 eV
added-field ion interaction 21.609442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29134E+00 rms(broyden)= 0.29097E+00
rms(prec ) = 0.32597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7533
3.6717 2.6769 2.6769 1.3971 1.3971 1.5735 1.5735 1.2922 1.2922 1.3138
1.3138 0.9367 0.9367 0.6613 0.6613 0.7121 0.6382 0.6382 0.5734 0.5734
0.3952 0.3952 0.0962 0.0962 0.3886 0.3886 0.3247 0.3247 0.3303 0.1581
0.1581 0.1670 0.1670 0.1791 0.1909 0.3146 0.2214 0.2835 0.2779 0.2779
0.2626 0.2511 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.25818685
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404222.02686537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31445951
PAW double counting = 61101.32505175 -59480.16129046
entropy T*S EENTRO = -0.00082662
eigenvalues EBANDS = -2648.44712729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.69368039 eV
energy without entropy = -409.69285377 energy(sigma->0) = -409.69340485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16076
total energy-change (2. order) :-0.3587133E-01 (-0.1117506E-02)
number of electron 674.0000008 magnetization 1.1847303
augmentation part 200.2587313 magnetization 0.6591162
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.346761 electrons x Angstroem
Tr[quadrupol] -14390.355823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003518 eV
added-field ion interaction 21.519187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19895E+00 rms(broyden)= 0.19788E+00
rms(prec ) = 0.21970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7448
3.7974 2.6910 2.6910 1.1591 1.1591 1.6824 1.5807 1.2859 1.2859 1.3287
1.3287 0.9183 0.9183 0.8039 0.6979 0.6979 0.3993 0.3993 0.6236 0.6236
0.5921 0.4816 0.4816 0.0566 0.4404 0.3756 0.3756 0.1722 0.1722 0.1564
0.1657 0.1657 0.1747 0.1773 0.2544 0.2544 0.2944 0.2944 0.2509 0.2639
0.2639 0.2801 0.2801 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.16796165
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404220.10842644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26505809
PAW double counting = 61099.92915326 -59478.76490600
entropy T*S EENTRO = 0.00048620
eigenvalues EBANDS = -2650.26360972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.72955171 eV
energy without entropy = -409.73003791 energy(sigma->0) = -409.72971378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15585
total energy-change (2. order) :-0.5050193E-01 (-0.7661036E-03)
number of electron 674.0000008 magnetization 0.4547744
augmentation part 200.2540105 magnetization 0.0371663
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.355402 electrons x Angstroem
Tr[quadrupol] -14390.268392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003695 eV
added-field ion interaction 22.055430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19874E+00 rms(broyden)= 0.19855E+00
rms(prec ) = 0.21907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7213
3.3694 2.1652 2.1652 1.9149 1.5370 1.5370 1.5506 1.2742 0.9819 0.5836
0.5836 0.9045 0.7452 0.7452 0.4925 0.4925 0.6960 0.6408 0.6408 0.5789
0.5789 0.0560 0.4356 0.2165 0.2165 0.3670 0.3356 0.3356 0.1582 0.1642
0.1680 0.1784 0.1964 0.1964 0.3122 0.2846 0.2509 0.2637 0.2637 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.70402737
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404217.36020871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22791888
PAW double counting = 61097.16648187 -59476.00769456
entropy T*S EENTRO = 0.00064945
eigenvalues EBANDS = -2653.55595918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.78005364 eV
energy without entropy = -409.78070309 energy(sigma->0) = -409.78027012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16724
total energy-change (2. order) :-0.1394453E-01 (-0.1379096E-02)
number of electron 674.0000008 magnetization 0.3084216
augmentation part 200.2572490 magnetization 0.1116258
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.364908 electrons x Angstroem
Tr[quadrupol] -14390.250517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003896 eV
added-field ion interaction 22.645302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21393E+00 rms(broyden)= 0.21377E+00
rms(prec ) = 0.23495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
3.1490 2.2078 2.2078 1.9181 1.5011 1.5011 1.5301 1.2653 0.9753 0.9753
0.5744 0.5744 0.7460 0.7460 0.3754 0.3754 0.6989 0.6467 0.6467 0.5595
0.5595 0.5205 0.5205 0.0291 0.3833 0.3833 0.1690 0.1690 0.1582 0.1668
0.1668 0.1772 0.3294 0.3126 0.2803 0.2803 0.2441 0.2522 0.2623 0.2623
0.2703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.29369853
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404215.40897051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21982145
PAW double counting = 61091.87514316 -59470.72303815
entropy T*S EENTRO = 0.00068110
eigenvalues EBANDS = -2656.09606500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.79399817 eV
energy without entropy = -409.79467927 energy(sigma->0) = -409.79422521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14085
total energy-change (2. order) :-0.1120449E-01 (-0.2671558E-03)
number of electron 674.0000008 magnetization 0.4529268
augmentation part 200.2513103 magnetization 0.3141404
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.364308 electrons x Angstroem
Tr[quadrupol] -14390.240082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003883 eV
added-field ion interaction 22.608101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21041E+00 rms(broyden)= 0.21032E+00
rms(prec ) = 0.22969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
2.7489 2.4246 2.4246 1.9855 1.4296 1.4296 1.5259 1.2444 0.6321 0.6321
0.9959 0.9959 0.1565 0.3115 0.3115 0.7497 0.7497 0.6955 0.6955 0.6243
0.6243 0.5488 0.5488 0.5171 0.3980 0.3980 0.1351 0.1895 0.1895 0.1635
0.1724 0.1693 0.1693 0.3339 0.3109 0.3028 0.2819 0.2819 0.2706 0.2630
0.2489 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.25651052
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404215.01842260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19791712
PAW double counting = 61090.59499735 -59469.43782700
entropy T*S EENTRO = 0.00080779
eigenvalues EBANDS = -2656.44391709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.80520267 eV
energy without entropy = -409.80601045 energy(sigma->0) = -409.80547193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15791
total energy-change (2. order) :-0.4964837E-01 (-0.1143934E-02)
number of electron 674.0000008 magnetization 0.4517611
augmentation part 200.2815730 magnetization 0.1792241
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.370021 electrons x Angstroem
Tr[quadrupol] -14390.119492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004006 eV
added-field ion interaction 22.962613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25161E+00 rms(broyden)= 0.25133E+00
rms(prec ) = 0.27748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7068
2.6316 2.5043 2.5043 2.2163 1.4470 1.4470 1.5666 0.5697 1.2443 0.9997
0.9997 0.6160 0.6160 0.7431 0.7431 0.6904 0.6904 0.7024 0.6859 0.5243
0.5243 0.3279 0.3279 0.1321 0.1321 0.4699 0.4100 0.4100 0.1428 0.1568
0.1745 0.1745 0.1704 0.1678 0.3114 0.3114 0.3088 0.2835 0.2835 0.2705
0.2541 0.2520 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.61089960
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404211.68503922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17505965
PAW double counting = 61090.96072736 -59469.80935020
entropy T*S EENTRO = -0.00059904
eigenvalues EBANDS = -2660.15128044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85485104 eV
energy without entropy = -409.85425200 energy(sigma->0) = -409.85465136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14845
total energy-change (2. order) :-0.1436652E-01 (-0.3060094E-03)
number of electron 674.0000008 magnetization 0.4526477
augmentation part 200.3049026 magnetization 0.0944422
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.375606 electrons x Angstroem
Tr[quadrupol] -14389.954100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004127 eV
added-field ion interaction 23.309196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29366E+00 rms(broyden)= 0.29352E+00
rms(prec ) = 0.32309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7146
2.6013 2.6013 2.6263 2.0606 0.9503 1.4458 1.4458 1.5748 1.2480 0.7129
0.7129 0.9910 0.9910 0.7351 0.7351 0.7143 0.7143 0.0548 0.6783 0.6783
0.4447 0.4447 0.5544 0.5544 0.5115 0.4082 0.1165 0.3560 0.1959 0.1959
0.1847 0.1682 0.1682 0.1679 0.1679 0.3155 0.3155 0.3124 0.2830 0.2830
0.2466 0.2510 0.2563 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.95736143
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404207.87105815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16667823
PAW double counting = 61088.66389988 -59467.51336278
entropy T*S EENTRO = -0.00144551
eigenvalues EBANDS = -2664.31602191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.86921756 eV
energy without entropy = -409.86777205 energy(sigma->0) = -409.86873573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10000
total energy-change (2. order) : 0.1128946E-01 (-0.2115109E-04)
number of electron 674.0000008 magnetization 0.1127860
augmentation part 200.3064986 magnetization -0.2529206
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.375718 electrons x Angstroem
Tr[quadrupol] -14389.943005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004130 eV
added-field ion interaction 23.316176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29673E+00 rms(broyden)= 0.29673E+00
rms(prec ) = 0.32645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6842
2.6010 2.2994 2.2994 1.8126 1.5869 1.3351 1.1049 1.1049 0.9840 0.9344
0.9344 0.4490 0.4490 0.6829 0.6829 0.6238 0.6238 0.6511 0.3350 0.3350
0.5874 0.4391 0.4391 0.1465 0.1706 0.1706 0.1678 0.1678 0.1953 0.2009
0.3360 0.2768 0.2768 0.3161 0.3047 0.2899 0.2776 0.2500 0.2626 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.96433908
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404207.74025491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17620158
PAW double counting = 61088.48350573 -59467.33289024
entropy T*S EENTRO = -0.00148529
eigenvalues EBANDS = -2664.45207528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85792810 eV
energy without entropy = -409.85644281 energy(sigma->0) = -409.85743301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16645
total energy-change (2. order) : 0.4355005E-01 (-0.2393752E-02)
number of electron 674.0000008 magnetization 0.0605426
augmentation part 200.2830041 magnetization -0.0601321
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.385810 electrons x Angstroem
Tr[quadrupol] -14389.858036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004355 eV
added-field ion interaction 23.942450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27460E+00 rms(broyden)= 0.27400E+00
rms(prec ) = 0.30018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6836
2.7145 2.2435 2.2435 1.7602 1.5133 1.5133 0.4558 1.1131 1.1131 0.5650
0.5650 0.9416 0.9416 0.8964 0.6423 0.6423 0.6990 0.6990 0.6928 0.0351
0.5847 0.4771 0.4771 0.0987 0.4253 0.1681 0.1681 0.1670 0.1780 0.1924
0.1924 0.3385 0.3385 0.3198 0.3117 0.2890 0.2794 0.2494 0.2494 0.2664
0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.59038780
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404205.75464848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19351537
PAW double counting = 61085.94061087 -59464.79167849
entropy T*S EENTRO = 0.00186755
eigenvalues EBANDS = -2667.03916392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.81437805 eV
energy without entropy = -409.81624561 energy(sigma->0) = -409.81500057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13151
total energy-change (2. order) :-0.4105043E-01 (-0.1264130E-03)
number of electron 674.0000008 magnetization 0.0531902
augmentation part 200.2995349 magnetization -0.0054935
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.389337 electrons x Angstroem
Tr[quadrupol] -14389.777191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004435 eV
added-field ion interaction 22.999710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29424E+00 rms(broyden)= 0.29414E+00
rms(prec ) = 0.32444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6914
2.7112 2.1997 2.1997 0.8898 1.7728 1.4948 1.4948 0.9995 0.9995 1.0814
1.0814 0.5947 0.5947 0.7614 0.7614 0.8081 0.8081 0.6962 0.6962 0.6027
0.0245 0.4882 0.4882 0.4256 0.1149 0.1982 0.1800 0.1724 0.1664 0.1685
0.1685 0.3318 0.3318 0.3395 0.3197 0.2880 0.2880 0.2732 0.2732 0.2475
0.2501 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.64756791
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404204.17570095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16348472
PAW double counting = 61085.53830401 -59464.39395980
entropy T*S EENTRO = 0.00178594
eigenvalues EBANDS = -2667.68164157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85542849 eV
energy without entropy = -409.85721443 energy(sigma->0) = -409.85602380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9343
total energy-change (2. order) :-0.2201947E-02 (-0.1725060E-04)
number of electron 674.0000008 magnetization 0.0543658
augmentation part 200.3032714 magnetization 0.0095516
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.390181 electrons x Angstroem
Tr[quadrupol] -14389.768149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004454 eV
added-field ion interaction 23.049568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29936E+00 rms(broyden)= 0.29935E+00
rms(prec ) = 0.33066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6794
2.7662 2.1676 2.1676 1.1072 1.7577 1.4998 1.4998 1.0694 1.0694 1.0840
1.0840 0.4990 0.4990 0.7609 0.7609 0.8091 0.8091 0.6886 0.6886 0.6124
0.0051 0.4901 0.4901 0.0900 0.0900 0.4222 0.1932 0.1796 0.1629 0.1678
0.1678 0.1691 0.3298 0.3298 0.3388 0.3197 0.2870 0.2870 0.2729 0.2729
0.2466 0.2514 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.69740691
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404203.92589291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16259846
PAW double counting = 61085.44122147 -59464.29737897
entropy T*S EENTRO = 0.00165705
eigenvalues EBANDS = -2667.98197369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85763044 eV
energy without entropy = -409.85928749 energy(sigma->0) = -409.85818279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6985
total energy-change (2. order) : 0.8050512E-03 (-0.2708112E-05)
number of electron 674.0000008 magnetization 0.0603845
augmentation part 200.3032246 magnetization 0.0167777
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.390231 electrons x Angstroem
Tr[quadrupol] -14389.768695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004455 eV
added-field ion interaction 23.052477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29897E+00 rms(broyden)= 0.29897E+00
rms(prec ) = 0.33032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6992
2.6859 2.1825 2.1825 1.7855 1.6474 1.6474 1.0797 1.0797 0.5474 1.0332
1.0332 0.9665 0.9665 0.7835 0.7835 0.7536 0.7536 0.7105 0.7105 0.6062
0.5784 0.5784 0.0442 0.4503 0.4503 0.1024 0.4163 0.1934 0.1791 0.1676
0.1676 0.1673 0.1673 0.3461 0.3387 0.3217 0.3124 0.2888 0.2856 0.2585
0.2585 0.2455 0.2504 0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.70031485
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404203.93562645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16304497
PAW double counting = 61085.49348620 -59464.34958460
entropy T*S EENTRO = 0.00166723
eigenvalues EBANDS = -2667.97485882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85682538 eV
energy without entropy = -409.85849261 energy(sigma->0) = -409.85738113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15880
total energy-change (2. order) :-0.3971324E-01 (-0.7277438E-03)
number of electron 674.0000008 magnetization -0.1120546
augmentation part 200.2845337 magnetization -0.1455982
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.387520 electrons x Angstroem
Tr[quadrupol] -14389.738069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004393 eV
added-field ion interaction 22.892345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26087E+00 rms(broyden)= 0.26083E+00
rms(prec ) = 0.28970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6774
2.8078 2.1965 2.0518 1.4617 1.4617 0.4992 1.3379 1.1643 0.9893 0.9893
0.7859 0.7859 0.8807 0.7683 0.7683 0.7242 0.5850 0.5850 0.5992 0.5992
0.5270 0.0885 0.0885 0.3755 0.1591 0.1681 0.1681 0.1747 0.1930 0.1930
0.3485 0.3485 0.3193 0.2986 0.2986 0.2949 0.2605 0.2548 0.2449 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.54024414
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404203.28754841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11324363
PAW double counting = 61087.64260266 -59466.48655271
entropy T*S EENTRO = 0.00193851
eigenvalues EBANDS = -2668.46519768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.89653862 eV
energy without entropy = -409.89847713 energy(sigma->0) = -409.89718479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16873
total energy-change (2. order) :-0.1559868E-01 (-0.1416986E-02)
number of electron 674.0000008 magnetization -0.1625226
augmentation part 200.2906292 magnetization 0.0127942
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.374849 electrons x Angstroem
Tr[quadrupol] -14389.754271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004111 eV
added-field ion interaction 21.025403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26375E+00 rms(broyden)= 0.26333E+00
rms(prec ) = 0.29426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6766
2.6973 2.2082 2.1100 1.6262 1.6262 0.5070 1.2978 1.1675 1.0432 1.0432
0.8040 0.8040 0.9194 0.7833 0.7833 0.5639 0.5639 0.6994 0.5765 0.5765
0.5331 0.0672 0.1049 0.3857 0.3254 0.3254 0.3367 0.3367 0.1613 0.1683
0.1683 0.1751 0.1936 0.1936 0.2964 0.2964 0.2541 0.2541 0.2615 0.2472
0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.67358517
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404204.43151666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07313050
PAW double counting = 61090.74357599 -59469.57281171
entropy T*S EENTRO = 0.00015863
eigenvalues EBANDS = -2665.44299047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.91213731 eV
energy without entropy = -409.91229593 energy(sigma->0) = -409.91219018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13681
total energy-change (2. order) : 0.2848084E-02 (-0.1410943E-03)
number of electron 674.0000008 magnetization -0.1632611
augmentation part 200.2915305 magnetization 0.0654367
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.370414 electrons x Angstroem
Tr[quadrupol] -14389.811650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004014 eV
added-field ion interaction 20.776645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26755E+00 rms(broyden)= 0.26747E+00
rms(prec ) = 0.29894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6737
2.8046 2.1292 2.1292 1.7237 1.7237 0.3807 1.2324 1.1825 1.0512 1.0512
0.7969 0.7969 0.9301 0.6024 0.6024 0.7643 0.7643 0.6572 0.5726 0.5726
0.5773 0.0075 0.3923 0.3923 0.3851 0.3353 0.3353 0.1441 0.1687 0.1687
0.1724 0.1724 0.1979 0.1979 0.3036 0.3074 0.2910 0.2633 0.2633 0.2420
0.2540 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.42492354
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404205.79784335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07270940
PAW double counting = 61092.33352578 -59471.15866161
entropy T*S EENTRO = -0.00070054
eigenvalues EBANDS = -2663.82797367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.90928922 eV
energy without entropy = -409.90858868 energy(sigma->0) = -409.90905571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8981
total energy-change (2. order) : 0.2661737E-02 (-0.1143874E-04)
number of electron 674.0000008 magnetization -0.2194925
augmentation part 200.2945783 magnetization 0.0163741
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.371208 electrons x Angstroem
Tr[quadrupol] -14389.802882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004031 eV
added-field ion interaction 20.821190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27311E+00 rms(broyden)= 0.27311E+00
rms(prec ) = 0.30515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6820
2.4569 2.4569 2.0006 2.0006 2.1439 0.7100 1.2342 1.1246 1.0352 1.0352
0.7902 0.7902 0.9289 0.7752 0.7752 0.6207 0.6207 0.7091 0.6599 0.5201
0.5201 0.0729 0.0729 0.3874 0.3874 0.3851 0.3355 0.3355 0.1541 0.1690
0.1690 0.1785 0.1730 0.1929 0.3086 0.3050 0.2911 0.2551 0.2551 0.2339
0.2546 0.2546 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.46945152
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404205.55159869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07568589
PAW double counting = 61092.13641462 -59470.96192678
entropy T*S EENTRO = -0.00079565
eigenvalues EBANDS = -2664.11858965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.90662749 eV
energy without entropy = -409.90583184 energy(sigma->0) = -409.90636227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12408
total energy-change (2. order) :-0.1639455E-02 (-0.1094441E-03)
number of electron 674.0000008 magnetization -0.2595512
augmentation part 200.3032257 magnetization 0.0505491
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.366690 electrons x Angstroem
Tr[quadrupol] -14389.840504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003934 eV
added-field ion interaction 20.567755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29166E+00 rms(broyden)= 0.29160E+00
rms(prec ) = 0.32521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6932
2.0763 2.0763 2.4270 2.4270 2.1491 0.9256 0.9256 1.2590 0.3011 1.0588
1.0588 0.8455 0.8455 1.0159 0.9302 0.7910 0.7910 0.6729 0.6729 0.5553
0.5553 0.5243 0.5243 0.0266 0.1200 0.3743 0.3456 0.3456 0.3323 0.3323
0.1628 0.1694 0.1694 0.1731 0.1923 0.3078 0.2169 0.2938 0.2813 0.2349
0.2543 0.2543 0.2477 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.21611371
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404206.50207897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07127656
PAW double counting = 61093.62573851 -59472.44949392
entropy T*S EENTRO = -0.00182219
eigenvalues EBANDS = -2662.91273187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.90826694 eV
energy without entropy = -409.90644475 energy(sigma->0) = -409.90765954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12233
total energy-change (2. order) : 0.7223150E-02 (-0.7713829E-04)
number of electron 674.0000008 magnetization -0.3939197
augmentation part 200.2910534 magnetization -0.0755993
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.358728 electrons x Angstroem
Tr[quadrupol] -14389.914732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003765 eV
added-field ion interaction 20.121198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27005E+00 rms(broyden)= 0.27004E+00
rms(prec ) = 0.30119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6887
1.8837 1.8837 2.0811 2.0811 0.9208 1.6314 1.6314 0.6872 0.6872 1.0970
0.8894 0.8894 0.9471 0.9525 0.7578 0.7578 0.7531 0.6912 0.5613 0.5613
0.5849 0.0322 0.4053 0.1391 0.3071 0.3071 0.1720 0.1720 0.1672 0.3358
0.3020 0.3020 0.3049 0.2007 0.2103 0.2314 0.2737 0.2462 0.2546 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.76972605
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404208.46949651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06868127
PAW double counting = 61095.58758122 -59474.40821125
entropy T*S EENTRO = -0.00184182
eigenvalues EBANDS = -2660.49221399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.90104379 eV
energy without entropy = -409.89920197 energy(sigma->0) = -409.90042985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17104
total energy-change (2. order) : 0.3010400E-01 (-0.1675608E-02)
number of electron 674.0000008 magnetization -0.5055190
augmentation part 200.2915119 magnetization -0.0412135
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.333184 electrons x Angstroem
Tr[quadrupol] -14390.236203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003248 eV
added-field ion interaction 18.688385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28240E+00 rms(broyden)= 0.28219E+00
rms(prec ) = 0.31340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6906
1.7070 1.9170 1.9170 2.0630 2.0630 1.6740 1.6740 0.9581 0.9581 1.0609
0.4208 0.4208 0.9641 0.9641 0.7131 0.7131 0.7759 0.6840 0.5590 0.5590
0.5778 0.0714 0.0714 0.3592 0.3592 0.3334 0.3334 0.3464 0.3373 0.1694
0.1694 0.1686 0.1867 0.3027 0.2551 0.2551 0.2204 0.2771 0.2551 0.2551
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.33743008
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404217.25808341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10079926
PAW double counting = 61103.98659522 -59482.80410850
entropy T*S EENTRO = -0.00253780
eigenvalues EBANDS = -2650.27576589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.87093979 eV
energy without entropy = -409.86840199 energy(sigma->0) = -409.87009386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14946
total energy-change (2. order) :-0.4096307E-02 (-0.2785405E-03)
number of electron 674.0000008 magnetization -0.6753787
augmentation part 200.3012740 magnetization -0.1387239
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.324945 electrons x Angstroem
Tr[quadrupol] -14390.221628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003089 eV
added-field ion interaction 17.256785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29900E+00 rms(broyden)= 0.29891E+00
rms(prec ) = 0.33188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6853
2.0527 2.0527 1.2571 1.9820 1.9820 1.6959 1.6753 0.7215 0.3230 0.9243
0.9243 0.8503 0.8503 1.0124 0.9699 0.9699 0.7775 0.6832 0.5473 0.5473
0.5758 0.0871 0.0871 0.4393 0.4393 0.3301 0.3301 0.1818 0.1818 0.1682
0.1682 0.1772 0.3543 0.3358 0.2191 0.3103 0.2870 0.2870 0.2644 0.2483
0.2547 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.90598819
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404217.97049892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09370374
PAW double counting = 61105.69081541 -59484.50998007
entropy T*S EENTRO = -0.00250184
eigenvalues EBANDS = -2648.12729384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.87503610 eV
energy without entropy = -409.87253426 energy(sigma->0) = -409.87420215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16123
total energy-change (2. order) :-0.2868809E-02 (-0.7469855E-03)
number of electron 674.0000008 magnetization -0.7000764
augmentation part 200.2995992 magnetization -0.1017273
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.305977 electrons x Angstroem
Tr[quadrupol] -14390.360092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002739 eV
added-field ion interaction 16.249448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29635E+00 rms(broyden)= 0.29629E+00
rms(prec ) = 0.32941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7212
1.7421 1.7421 2.0184 2.0184 2.1612 2.1612 1.8140 1.0589 1.0589 1.0047
1.0047 1.0577 1.0577 1.0224 0.1806 0.8881 0.8565 0.6063 0.6063 0.6361
0.5780 0.4825 0.4825 0.0533 0.1145 0.3212 0.3212 0.3622 0.3362 0.1579
0.1694 0.1727 0.1944 0.2079 0.2079 0.3084 0.3084 0.2201 0.2940 0.2669
0.2547 0.2547 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.89900182
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404221.91973725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08141315
PAW double counting = 61110.35393198 -59489.16846276
entropy T*S EENTRO = -0.00215133
eigenvalues EBANDS = -2643.16663174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.87790491 eV
energy without entropy = -409.87575357 energy(sigma->0) = -409.87718779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11632
total energy-change (2. order) : 0.2380387E-02 (-0.5406437E-04)
number of electron 674.0000008 magnetization -0.7080041
augmentation part 200.3091886 magnetization -0.0746875
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.304093 electrons x Angstroem
Tr[quadrupol] -14390.372596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002705 eV
added-field ion interaction 16.149363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31354E+00 rms(broyden)= 0.31351E+00
rms(prec ) = 0.34832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7347
2.2127 2.2127 2.2323 2.2323 1.9767 1.9767 1.8867 1.1173 1.1173 0.9919
0.9919 1.0311 0.9932 0.9932 0.9013 0.9013 0.0640 0.6202 0.6202 0.6245
0.5941 0.0076 0.4494 0.4494 0.0760 0.3668 0.3668 0.3339 0.3339 0.3366
0.1632 0.1667 0.1667 0.1835 0.1990 0.2173 0.3143 0.2951 0.2951 0.2891
0.2670 0.2555 0.2555 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.79895070
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404222.27132901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08379537
PAW double counting = 61110.55588257 -59489.36750077
entropy T*S EENTRO = -0.00198960
eigenvalues EBANDS = -2642.71806502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.87552452 eV
energy without entropy = -409.87353492 energy(sigma->0) = -409.87486132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10430
total energy-change (2. order) : 0.3479839E-02 (-0.2824836E-04)
number of electron 674.0000008 magnetization -0.6647812
augmentation part 200.3079705 magnetization -0.0285767
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.302293 electrons x Angstroem
Tr[quadrupol] -14390.389962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002673 eV
added-field ion interaction 16.053767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31291E+00 rms(broyden)= 0.31291E+00
rms(prec ) = 0.34758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7306
2.1982 2.1982 2.2002 2.2002 1.8588 1.8588 1.5532 1.1365 1.1365 0.9843
0.9843 0.8702 0.8702 0.8627 0.1128 0.7437 0.6553 0.6040 0.4378 0.4378
0.4808 0.4808 0.0742 0.0742 0.3175 0.3175 0.3667 0.1643 0.1702 0.1702
0.3355 0.3310 0.2925 0.2828 0.2265 0.2294 0.2630 0.2450 0.2450 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.70338599
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404222.70083691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08674050
PAW double counting = 61111.28712298 -59490.09913311
entropy T*S EENTRO = -0.00195006
eigenvalues EBANDS = -2642.19210531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.87204468 eV
energy without entropy = -409.87009462 energy(sigma->0) = -409.87139466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13005
total energy-change (2. order) : 0.4392187E-01 (-0.1072738E-03)
number of electron 674.0000008 magnetization -0.7209340
augmentation part 200.3151655 magnetization -0.0733145
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.296099 electrons x Angstroem
Tr[quadrupol] -14390.520781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002565 eV
added-field ion interaction 15.724832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32871E+00 rms(broyden)= 0.32869E+00
rms(prec ) = 0.36427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7215
2.1007 2.1007 2.2005 2.2005 1.8447 1.8447 1.5457 1.2171 1.2171 0.9866
0.9866 0.8480 0.8480 0.8611 0.1437 0.7363 0.6453 0.6453 0.4821 0.4821
0.4753 0.4753 0.0462 0.0999 0.3832 0.3098 0.3098 0.3638 0.1643 0.1705
0.1705 0.3277 0.2147 0.2966 0.2966 0.2913 0.2373 0.2479 0.2479 0.2601
0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.37455992
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404226.03788449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13780363
PAW double counting = 61112.12946941 -59490.94338232
entropy T*S EENTRO = -0.00182338
eigenvalues EBANDS = -2638.53159682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82812281 eV
energy without entropy = -409.82629943 energy(sigma->0) = -409.82751502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13135
total energy-change (2. order) :-0.4675787E-03 (-0.1020718E-03)
number of electron 674.0000008 magnetization -0.6912541
augmentation part 200.2950882 magnetization -0.0778354
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.287323 electrons x Angstroem
Tr[quadrupol] -14390.605548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002415 eV
added-field ion interaction 15.258790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29580E+00 rms(broyden)= 0.29578E+00
rms(prec ) = 0.32848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7378
2.3748 2.3748 2.2279 2.2279 1.7842 1.7842 1.4692 1.4692 1.5797 0.9905
0.9905 0.7741 0.7741 0.1704 0.8577 0.7033 0.7033 0.7072 0.5537 0.5537
0.0005 0.5559 0.3713 0.3713 0.1313 0.3137 0.3137 0.1643 0.1691 0.1691
0.3610 0.3226 0.3226 0.3300 0.2090 0.2963 0.2392 0.2392 0.2654 0.2654
0.2484 0.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.90866713
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404228.15257652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12558281
PAW double counting = 61114.97962440 -59493.79013160
entropy T*S EENTRO = -0.00204706
eigenvalues EBANDS = -2635.94244079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82859039 eV
energy without entropy = -409.82654332 energy(sigma->0) = -409.82790803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9137
total energy-change (2. order) :-0.5152564E-02 (-0.1457543E-04)
number of electron 674.0000008 magnetization -0.7050174
augmentation part 200.2826828 magnetization -0.1372420
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.285007 electrons x Angstroem
Tr[quadrupol] -14390.615610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002376 eV
added-field ion interaction 15.135779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27189E+00 rms(broyden)= 0.27186E+00
rms(prec ) = 0.30236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7333
2.5733 2.5733 2.2113 2.2113 1.7561 1.7561 1.5161 1.5161 1.5797 0.9826
0.9826 0.7740 0.7740 0.1481 0.8494 0.7115 0.6813 0.6813 0.0152 0.5712
0.5712 0.3543 0.3543 0.5132 0.3240 0.3240 0.1393 0.3619 0.3292 0.3292
0.3228 0.1602 0.1687 0.1810 0.2000 0.2913 0.2335 0.2335 0.2777 0.2627
0.2537 0.2405 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.78569473
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404228.46149647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11130830
PAW double counting = 61115.05016406 -59493.85745226
entropy T*S EENTRO = -0.00214278
eigenvalues EBANDS = -2635.50454977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.83374295 eV
energy without entropy = -409.83160017 energy(sigma->0) = -409.83302869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9852
total energy-change (2. order) :-0.3967395E-02 (-0.2442485E-04)
number of electron 674.0000008 magnetization -0.7262862
augmentation part 200.2784964 magnetization -0.1683827
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.280563 electrons x Angstroem
Tr[quadrupol] -14390.646791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002303 eV
added-field ion interaction 14.899771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26442E+00 rms(broyden)= 0.26441E+00
rms(prec ) = 0.29408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7185
2.0490 2.0490 2.2624 2.2624 1.7398 1.7398 1.7358 1.7358 1.6770 0.9795
0.9795 0.7970 0.7970 0.2809 0.8072 0.8072 0.6239 0.6239 0.6034 0.6034
0.2388 0.2388 0.0058 0.4472 0.4472 0.4746 0.1282 0.3424 0.3424 0.3659
0.1662 0.1662 0.1678 0.3276 0.2079 0.2977 0.2977 0.2917 0.2757 0.2337
0.2384 0.2574 0.2505 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.54976072
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404229.45003114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10353107
PAW double counting = 61115.63349111 -59494.43929637
entropy T*S EENTRO = -0.00214068
eigenvalues EBANDS = -2634.27775630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.83771035 eV
energy without entropy = -409.83556967 energy(sigma->0) = -409.83699679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12507
total energy-change (2. order) :-0.6984086E-02 (-0.1194875E-03)
number of electron 674.0000008 magnetization -0.6639272
augmentation part 200.2869570 magnetization -0.0809982
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.275830 electrons x Angstroem
Tr[quadrupol] -14390.663549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002226 eV
added-field ion interaction 14.648449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27600E+00 rms(broyden)= 0.27599E+00
rms(prec ) = 0.30708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7310
2.2445 2.2445 2.0485 2.0485 1.4406 1.4406 1.6871 1.5009 1.5009 1.2117
0.8503 0.8503 0.3422 0.9078 0.7207 0.7207 0.3675 0.3675 0.6137 0.6137
0.0135 0.4703 0.4703 0.3857 0.3857 0.1442 0.3336 0.3336 0.1594 0.1675
0.3213 0.3213 0.3182 0.2768 0.2105 0.2548 0.2548 0.2310 0.2310 0.2346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.29851552
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404230.04590829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09299996
PAW double counting = 61116.04729072 -59494.85391667
entropy T*S EENTRO = -0.00208904
eigenvalues EBANDS = -2633.42631788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.84469443 eV
energy without entropy = -409.84260539 energy(sigma->0) = -409.84399809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14453
total energy-change (2. order) : 0.2020195E-01 (-0.2666492E-03)
number of electron 674.0000008 magnetization -0.6621287
augmentation part 200.2855151 magnetization -0.1049400
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.265163 electrons x Angstroem
Tr[quadrupol] -14390.768214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002057 eV
added-field ion interaction 14.081914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27073E+00 rms(broyden)= 0.27072E+00
rms(prec ) = 0.30110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7388
2.5576 2.5576 2.1209 2.1209 1.5980 1.5980 1.5035 1.5035 1.2449 1.2449
0.8113 0.8113 0.2966 0.9174 0.7525 0.7525 0.7011 0.4257 0.4257 0.6187
0.0102 0.4569 0.4569 0.4264 0.3290 0.3290 0.1635 0.1635 0.1591 0.1792
0.3347 0.3347 0.3206 0.3206 0.2126 0.2879 0.2318 0.2407 0.2595 0.2595
0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.73214907
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404232.73046892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09883637
PAW double counting = 61116.98183725 -59495.78525945
entropy T*S EENTRO = -0.00212201
eigenvalues EBANDS = -2630.16419603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82449248 eV
energy without entropy = -409.82237047 energy(sigma->0) = -409.82378514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11511
total energy-change (2. order) : 0.5606330E-02 (-0.4541835E-04)
number of electron 674.0000008 magnetization -0.6468291
augmentation part 200.2774934 magnetization -0.1151553
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.258728 electrons x Angstroem
Tr[quadrupol] -14390.825436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001958 eV
added-field ion interaction 13.740179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25842E+00 rms(broyden)= 0.25842E+00
rms(prec ) = 0.28697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7782
3.7772 2.1676 2.1676 2.5164 1.9539 1.9539 1.6777 1.6777 1.1434 1.1434
0.7296 0.7296 0.9166 0.8422 0.8422 0.6044 0.6044 0.6389 0.6389 0.0441
0.0441 0.4557 0.4557 0.4400 0.2860 0.2860 0.1482 0.1482 0.3418 0.3418
0.3213 0.3213 0.1590 0.1873 0.1873 0.2889 0.2790 0.2309 0.2309 0.2558
0.2558 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.39051278
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404234.13339498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09529289
PAW double counting = 61117.99755708 -59496.79765894
entropy T*S EENTRO = -0.00215123
eigenvalues EBANDS = -2628.41377500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.81888615 eV
energy without entropy = -409.81673492 energy(sigma->0) = -409.81816907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10132
total energy-change (2. order) :-0.8020125E-02 (-0.5054904E-04)
number of electron 674.0000008 magnetization -0.6686267
augmentation part 200.2665106 magnetization -0.1706855
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.261064 electrons x Angstroem
Tr[quadrupol] -14390.801021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001994 eV
added-field ion interaction 13.864246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24199E+00 rms(broyden)= 0.24196E+00
rms(prec ) = 0.26857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8198
4.4489 2.4166 2.4166 2.4007 2.2789 2.2789 1.6530 1.6530 1.0151 1.0151
1.0528 1.0528 0.9673 0.8335 0.8335 0.5749 0.5749 0.6495 0.6495 0.0284
0.1712 0.1712 0.4908 0.4908 0.3825 0.3825 0.3928 0.2617 0.2617 0.3523
0.1562 0.1625 0.1798 0.1869 0.3065 0.3065 0.2887 0.2786 0.2339 0.2418
0.2465 0.2549 0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.51454451
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404233.60050949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08813179
PAW double counting = 61117.73820969 -59496.53957972
entropy T*S EENTRO = -0.00208160
eigenvalues EBANDS = -2629.07035270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82690627 eV
energy without entropy = -409.82482468 energy(sigma->0) = -409.82621241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12995
total energy-change (2. order) :-0.2535976E-01 (-0.1207867E-03)
number of electron 674.0000008 magnetization -0.6887371
augmentation part 200.2431719 magnetization -0.2560749
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.261162 electrons x Angstroem
Tr[quadrupol] -14390.772053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001995 eV
added-field ion interaction 13.869473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20929E+00 rms(broyden)= 0.20916E+00
rms(prec ) = 0.23119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8196
4.7999 2.2520 2.2520 2.3235 2.3235 2.2535 1.7134 1.7134 1.1636 1.1636
1.0714 0.9541 0.9541 0.8518 0.7556 0.7556 0.5422 0.5422 0.6376 0.6061
0.3145 0.3145 0.0200 0.4865 0.3778 0.3778 0.3903 0.3527 0.1554 0.1554
0.2478 0.2478 0.1748 0.1860 0.2021 0.3017 0.3017 0.2839 0.2754 0.2754
0.2335 0.2425 0.2570 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.51977050
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404233.12539013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06363409
PAW double counting = 61118.15645985 -59496.96012477
entropy T*S EENTRO = -0.00141546
eigenvalues EBANDS = -2629.54993135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85226603 eV
energy without entropy = -409.85085057 energy(sigma->0) = -409.85179421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12468
total energy-change (2. order) :-0.3770961E-01 (-0.6833788E-04)
number of electron 674.0000008 magnetization -0.5313772
augmentation part 200.2528043 magnetization -0.0780726
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.266023 electrons x Angstroem
Tr[quadrupol] -14390.599696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002070 eV
added-field ion interaction 13.333875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21926E+00 rms(broyden)= 0.21926E+00
rms(prec ) = 0.24321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8261
4.8341 2.4080 2.4080 2.2321 2.2321 1.8291 1.4308 1.4308 1.3225 1.3225
0.8712 0.8712 0.8432 0.7312 0.7312 0.5681 0.5681 0.0284 0.4861 0.4861
0.4260 0.4260 0.1130 0.3015 0.3015 0.3606 0.3606 0.1540 0.1540 0.1711
0.3372 0.2036 0.3107 0.2228 0.2838 0.2413 0.2471 0.2670 0.2670 0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.98409755
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404230.28698527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03284809
PAW double counting = 61117.37580229 -59496.18405488
entropy T*S EENTRO = -0.00156807
eigenvalues EBANDS = -2631.85484659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.88997565 eV
energy without entropy = -409.88840758 energy(sigma->0) = -409.88945296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16603
total energy-change (2. order) :-0.5499674E-01 (-0.1655861E-02)
number of electron 674.0000008 magnetization -0.5512282
augmentation part 200.2497252 magnetization -0.1677678
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.297170 electrons x Angstroem
Tr[quadrupol] -14390.238236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002584 eV
added-field ion interaction 14.895076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19944E+00 rms(broyden)= 0.19928E+00
rms(prec ) = 0.22264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8553
4.7026 2.7820 2.7820 2.1429 2.1429 2.0903 1.5748 1.5748 1.5261 1.3404
1.0015 1.0015 0.9081 0.7967 0.7967 0.6050 0.6050 0.5817 0.0612 0.0612
0.4437 0.4437 0.4425 0.4425 0.2517 0.2517 0.3662 0.1596 0.1596 0.1737
0.1858 0.2055 0.2274 0.2425 0.2493 0.2579 0.2718 0.2857 0.3066 0.3066
0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.54478541
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404221.02684683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99336923
PAW double counting = 61111.81813018 -59490.63643293
entropy T*S EENTRO = -0.00097922
eigenvalues EBANDS = -2642.68172946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.94497239 eV
energy without entropy = -409.94399317 energy(sigma->0) = -409.94464598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15195
total energy-change (2. order) :-0.6398569E-01 (-0.4059126E-03)
number of electron 674.0000008 magnetization -0.4867113
augmentation part 200.2695594 magnetization -0.0442204
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.297465 electrons x Angstroem
Tr[quadrupol] -14390.105022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002589 eV
added-field ion interaction 14.909868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24018E+00 rms(broyden)= 0.24012E+00
rms(prec ) = 0.26742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8648
4.4956 2.9007 2.9007 2.7314 2.0794 2.0794 1.7089 1.5888 1.5888 1.3410
1.0586 1.0586 0.9112 0.8019 0.8019 0.6731 0.5878 0.5878 0.0596 0.0596
0.4597 0.4597 0.4369 0.4369 0.4077 0.2228 0.2228 0.1577 0.1627 0.1709
0.3334 0.3090 0.3090 0.2481 0.2481 0.2029 0.2118 0.2862 0.2401 0.2470
0.2706 0.2646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.55957142
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404218.32886337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.93615975
PAW double counting = 61113.66375540 -59492.47767360
entropy T*S EENTRO = -0.00176729
eigenvalues EBANDS = -2645.40487163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.00895807 eV
energy without entropy = -410.00719078 energy(sigma->0) = -410.00836898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13442
total energy-change (2. order) :-0.4806559E-01 (-0.1398027E-03)
number of electron 674.0000008 magnetization -0.3840503
augmentation part 200.2759380 magnetization 0.0506103
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.305872 electrons x Angstroem
Tr[quadrupol] -14389.935259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002737 eV
added-field ion interaction 15.331251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25481E+00 rms(broyden)= 0.25481E+00
rms(prec ) = 0.28313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8564
4.3782 2.6691 2.6691 2.9965 1.9932 1.9932 1.7456 1.6690 1.6690 1.3960
1.1352 1.1352 0.9027 0.8107 0.8107 0.7756 0.5802 0.5802 0.0260 0.2713
0.2713 0.4788 0.4788 0.4197 0.4197 0.4532 0.1375 0.1575 0.1625 0.1741
0.1741 0.3470 0.2031 0.2886 0.2886 0.2356 0.2478 0.2478 0.2620 0.2713
0.2865 0.3041 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.98080674
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404214.32024751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89175407
PAW double counting = 61112.78687421 -59491.60152031
entropy T*S EENTRO = -0.00183460
eigenvalues EBANDS = -2649.83758751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.05702366 eV
energy without entropy = -410.05518907 energy(sigma->0) = -410.05641213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14551
total energy-change (2. order) :-0.1369219E-01 (-0.3880407E-03)
number of electron 674.0000008 magnetization -0.1978021
augmentation part 200.2618649 magnetization 0.1605141
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.314780 electrons x Angstroem
Tr[quadrupol] -14389.823936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002899 eV
added-field ion interaction 15.777740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23154E+00 rms(broyden)= 0.23146E+00
rms(prec ) = 0.25715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8758
3.9615 3.6996 3.6996 2.3185 2.3185 1.9896 1.9896 1.0682 1.7602 1.4745
1.0901 1.0901 0.8897 0.7560 0.7560 0.7977 0.6472 0.6472 0.0218 0.5285
0.5285 0.4478 0.4478 0.4079 0.4079 0.2954 0.2954 0.3890 0.1323 0.1560
0.1690 0.1690 0.1846 0.2026 0.3421 0.3177 0.3058 0.2913 0.2913 0.2663
0.2475 0.2475 0.2440 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.42713380
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404211.65885074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87749084
PAW double counting = 61110.90091908 -59489.71788946
entropy T*S EENTRO = -0.00132613
eigenvalues EBANDS = -2652.94292449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.07071585 eV
energy without entropy = -410.06938973 energy(sigma->0) = -410.07027381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16281
total energy-change (2. order) :-0.3942606E-01 (-0.1374144E-02)
number of electron 674.0000008 magnetization -0.0736302
augmentation part 200.2532949 magnetization 0.1646631
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.334894 electrons x Angstroem
Tr[quadrupol] -14389.556982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003281 eV
added-field ion interaction 16.785920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22026E+00 rms(broyden)= 0.21998E+00
rms(prec ) = 0.24385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9118
5.7256 3.3979 3.3979 1.8257 1.8257 1.8749 1.8749 1.7764 1.6119 0.5560
1.0070 1.0070 0.9174 0.9174 0.7907 0.7907 0.7437 0.0237 0.5021 0.4395
0.4395 0.4112 0.4112 0.2786 0.2786 0.3365 0.3365 0.1435 0.1599 0.1682
0.1682 0.3214 0.2896 0.2896 0.2123 0.2188 0.2664 0.2491 0.2491 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.43493122
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404205.18585632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.84615560
PAW double counting = 61107.33094976 -59486.15358368
entropy T*S EENTRO = -0.00045661
eigenvalues EBANDS = -2660.42701314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.11014192 eV
energy without entropy = -410.10968531 energy(sigma->0) = -410.10998971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14850
total energy-change (2. order) :-0.1389427E-01 (-0.5130633E-03)
number of electron 674.0000008 magnetization -0.0212222
augmentation part 200.2422555 magnetization 0.1312824
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.334451 electrons x Angstroem
Tr[quadrupol] -14389.539684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003272 eV
added-field ion interaction 16.763693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21163E+00 rms(broyden)= 0.21142E+00
rms(prec ) = 0.23352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9277
6.6269 3.5249 3.5249 1.7942 1.7942 1.8956 1.8956 1.7986 1.7986 1.0098
1.0098 0.4511 0.9203 0.9203 0.8069 0.8069 0.7255 0.0109 0.4653 0.4653
0.5073 0.3995 0.3995 0.2238 0.2238 0.1322 0.3657 0.3657 0.1600 0.1674
0.1712 0.3347 0.3189 0.2881 0.2881 0.2095 0.2666 0.2358 0.2358 0.2513
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.41271315
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404204.97769786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.82952194
PAW double counting = 61108.58311446 -59487.39926628
entropy T*S EENTRO = 0.00022754
eigenvalues EBANDS = -2660.61738038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.12403619 eV
energy without entropy = -410.12426373 energy(sigma->0) = -410.12411203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11698
total energy-change (2. order) :-0.7274764E-02 (-0.6855912E-04)
number of electron 674.0000008 magnetization -0.0618203
augmentation part 200.2463859 magnetization 0.0602981
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.337166 electrons x Angstroem
Tr[quadrupol] -14389.425814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003326 eV
added-field ion interaction 15.893826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22115E+00 rms(broyden)= 0.22112E+00
rms(prec ) = 0.24421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
8.1536 3.5439 3.5439 1.7890 1.7890 1.8700 1.8700 1.8569 1.8109 0.9817
0.9817 0.2971 0.9115 0.9115 0.8085 0.8085 0.7222 0.0144 0.2718 0.2718
0.3892 0.3892 0.4677 0.4677 0.4159 0.4159 0.4143 0.1550 0.1691 0.1691
0.2000 0.2000 0.3450 0.3316 0.2033 0.2914 0.2914 0.2670 0.2400 0.2494
0.2494 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.54279283
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404204.13714166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.82698428
PAW double counting = 61107.95397045 -59486.76837565
entropy T*S EENTRO = 0.00040901
eigenvalues EBANDS = -2660.59468146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.13131095 eV
energy without entropy = -410.13171996 energy(sigma->0) = -410.13144729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11125
total energy-change (2. order) : 0.1872078E-02 (-0.6870269E-04)
number of electron 674.0000008 magnetization -0.0717549
augmentation part 200.2424200 magnetization 0.0832227
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.334052 electrons x Angstroem
Tr[quadrupol] -14389.381933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003265 eV
added-field ion interaction 14.750335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21512E+00 rms(broyden)= 0.21511E+00
rms(prec ) = 0.23730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9964
10.3797 4.1448 2.9602 1.7115 1.7115 1.8828 1.8828 1.7993 1.7993 0.5325
1.0417 1.0417 0.9177 0.9177 0.8588 0.8588 0.4806 0.4806 0.6634 0.0098
0.4386 0.4386 0.4537 0.4537 0.3717 0.3717 0.3920 0.3503 0.1514 0.1654
0.1654 0.1753 0.3248 0.2975 0.2975 0.2051 0.2248 0.2248 0.2667 0.2460
0.2460 0.2546 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.39936278
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404205.08261734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.82745576
PAW double counting = 61109.02064906 -59487.83603181
entropy T*S EENTRO = 0.00017325
eigenvalues EBANDS = -2658.50316181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.12943887 eV
energy without entropy = -410.12961212 energy(sigma->0) = -410.12949662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7452
total energy-change (2. order) : 0.4746898E-03 (-0.5151979E-05)
number of electron 674.0000008 magnetization -0.0752950
augmentation part 200.2414298 magnetization 0.0869087
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.333023 electrons x Angstroem
Tr[quadrupol] -14389.393481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003245 eV
added-field ion interaction 14.704886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21343E+00 rms(broyden)= 0.21343E+00
rms(prec ) = 0.23539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0167
11.5265 4.4194 2.8723 1.7194 1.7194 1.9160 1.9160 1.7950 1.7950 0.4965
1.0303 1.0303 0.8916 0.8916 0.8647 0.8647 0.6049 0.6049 0.6635 0.0096
0.4786 0.4786 0.3670 0.3670 0.4427 0.4427 0.3901 0.2745 0.2745 0.3507
0.1801 0.1801 0.1551 0.1684 0.1684 0.1932 0.3005 0.3005 0.3228 0.2705
0.2426 0.2569 0.2494 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.35393410
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404205.36925790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.82755764
PAW double counting = 61109.29522227 -59488.11068443
entropy T*S EENTRO = 0.00014635
eigenvalues EBANDS = -2658.17061347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.12896418 eV
energy without entropy = -410.12911053 energy(sigma->0) = -410.12901297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7395
total energy-change (2. order) : 0.1266751E-05 (-0.4764875E-05)
number of electron 674.0000008 magnetization -0.0752950
augmentation part 200.2414298 magnetization 0.0869087
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.334967 electrons x Angstroem
Tr[quadrupol] -14390.084413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003283 eV
added-field ion interaction 27.783224 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.43223352
Ewald energy TEWEN = 354408.09409793
-Hartree energ DENC = -404205.71646949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.82739694
PAW double counting = 61109.72767913 -59488.54335399
entropy T*S EENTRO = 0.00011835
eigenvalues EBANDS = -2670.90129862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.12896292 eV
energy without entropy = -410.12908126 energy(sigma->0) = -410.12900237
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.1393 2 -74.1314 3 -74.1376 4 -74.1275 5 -74.1302
6 -74.1142 7 -74.1299 8 -74.1305 9 -74.1316 10 -74.1318
11 -74.1399 12 -74.1299 13 -74.1304 14 -74.1311 15 -74.1321
16 -74.1270 17 -74.6481 18 -74.6383 19 -74.6402 20 -74.6261
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spin component 1
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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) -37.83826
E6 (eV) : -20.0175
E8 (eV) : -17.8207
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 390099.84154389084.26763************ -488.47420 -151.86764 118.55369
Hartree400645.87426399889.70317************ -312.49118 -101.10148 125.82517
E(xc) -2989.37447 -2990.51643 -3008.24954 -0.74653 -0.17508 -0.02751
Local ************************808507.81301 790.92369 248.60252 -247.52801
n-local 308.19254 311.65244 248.23831 1.10129 2.13156 -0.40907
augment 3338.52404 3338.76798 3451.84093 -0.00015 -0.96268 -0.16227
Kinetic 9858.12849 9853.12090 10159.60920 9.49757 -1.48581 -0.25137
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.79550 -39.71701 -26.82183 0.02923 0.01146 -0.02044
-------------------------------------------------------------------------------------
Total -66.55577 -69.77183 21.97088 -0.16028 -4.84714 -4.01982
in kB -34.47969 -36.14579 11.38217 -0.08303 -2.51110 -2.08249
external pressure = -19.75 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.251E+01 -.185E+02 -.768E+03 -.272E+01 0.184E+02 0.765E+03 0.325E-01 0.996E-01 0.406E+00 0.202E+00 -.454E-01 0.269E+01
-.338E+01 0.507E+01 -.777E+03 0.331E+01 -.513E+01 0.774E+03 0.300E-02 -.383E-01 0.449E+00 0.461E-01 0.982E-01 0.264E+01
0.138E+01 0.612E+02 -.244E+04 -.153E+01 -.621E+02 0.243E+04 -.165E+00 0.253E+00 0.152E+01 0.358E+00 0.612E+00 0.512E+01
0.231E+02 0.649E+02 -.260E+04 -.234E+02 -.656E+02 0.259E+04 -.866E-02 0.232E+00 0.108E+01 0.309E+00 0.498E+00 0.364E+01
0.772E+02 0.696E+02 -.250E+04 -.786E+02 -.710E+02 0.250E+04 0.602E+00 0.124E+01 0.264E+01 0.742E+00 0.302E+00 0.410E+01
-.140E+02 0.681E+02 -.259E+04 0.141E+02 -.690E+02 0.258E+04 -.212E-01 0.266E+00 0.101E+01 -.602E-01 0.722E+00 0.370E+01
0.178E+02 -.930E+02 -.247E+04 -.180E+02 0.947E+02 0.247E+04 -.458E+00 -.112E+01 0.188E+01 0.694E+00 -.513E+00 0.455E+01
0.117E+02 -.284E+02 -.262E+04 -.120E+02 0.286E+02 0.261E+04 0.897E-01 -.100E+00 0.962E+00 0.248E+00 -.864E-01 0.342E+01
0.569E+02 -.359E+02 -.258E+04 -.577E+02 0.363E+02 0.257E+04 0.388E+00 -.245E+00 0.122E+01 0.397E+00 -.107E+00 0.358E+01
0.798E+01 0.402E+01 -.264E+04 -.805E+01 -.420E+01 0.263E+04 0.401E-01 0.131E-01 0.985E+00 0.274E-01 0.173E+00 0.328E+01
0.139E+02 0.215E+02 -.263E+04 -.140E+02 -.217E+02 0.262E+04 0.842E-01 0.192E+00 0.106E+01 0.500E-01 -.641E-01 0.328E+01
0.417E+01 0.156E+02 -.261E+04 -.409E+01 -.156E+02 0.261E+04 0.194E+00 0.528E-02 0.111E+01 -.252E+00 0.124E-01 0.338E+01
-.238E+02 0.199E+02 -.262E+04 0.242E+02 -.200E+02 0.262E+04 -.512E-01 0.309E-01 0.105E+01 -.306E+00 0.126E+00 0.326E+01
-.767E+02 0.240E+02 -.254E+04 0.778E+02 -.241E+02 0.253E+04 -.319E+00 -.628E-01 0.119E+01 -.858E+00 0.230E+00 0.405E+01
-.136E+02 -.239E+02 -.263E+04 0.139E+02 0.241E+02 0.263E+04 0.453E-02 0.621E-01 0.100E+01 -.283E+00 -.287E+00 0.331E+01
-.504E+02 -.828E+02 -.251E+04 0.511E+02 0.835E+02 0.250E+04 -.161E+00 0.736E-01 0.243E+00 -.540E+00 -.743E+00 0.448E+01
-.623E+01 -.544E+02 -.261E+04 0.634E+01 0.551E+02 0.261E+04 -.120E+00 -.770E-01 0.100E+01 0.208E-02 -.595E+00 0.349E+01
-.325E+02 -.302E+02 -.261E+04 0.331E+02 0.305E+02 0.261E+04 0.205E-01 -.732E-02 0.998E+00 -.580E+00 -.275E+00 0.346E+01
-.102E+02 0.459E+02 -.277E+03 0.108E+02 -.454E+02 0.276E+03 -.468E-01 0.382E+00 0.695E-01 -.213E+00 0.398E+00 0.483E+00
-.468E+02 -.594E+02 -.232E+03 0.541E+02 0.678E+02 0.219E+03 -.368E+01 -.494E+01 0.816E+01 -.436E+00 -.306E+00 0.891E+00
-.320E+02 0.326E+02 -.309E+03 0.370E+02 -.350E+02 0.310E+03 -.629E+01 0.230E+01 -.235E+01 0.505E+00 0.210E+00 0.102E+01
0.141E+02 -.876E+02 -.325E+03 -.144E+02 0.924E+02 0.326E+03 -.812E+00 -.628E+01 -.202E+01 0.404E+00 -.266E+00 0.614E+00
-.561E+02 -.948E+02 -.163E+04 0.375E+02 0.823E+02 0.163E+04 0.198E+02 0.854E+01 -.755E+01 -.448E+01 0.503E+00 0.451E+01
0.180E+03 0.151E+02 -.183E+04 -.215E+03 -.350E+02 0.181E+04 0.335E+02 0.215E+02 0.115E+02 0.243E+01 0.582E-01 0.403E+01
-.290E+03 0.164E+03 -.163E+04 0.327E+03 -.182E+03 0.162E+04 -.350E+02 0.145E+02 0.696E+01 -.278E+01 0.160E+01 0.224E+00
0.218E+03 -.102E+03 -.170E+04 -.241E+03 0.114E+03 0.171E+04 0.234E+02 -.140E+02 -.186E+00 0.125E+01 -.440E+00 -.328E-01
0.574E+01 0.525E+02 -.177E+04 0.913E+00 -.576E+02 0.179E+04 -.372E+01 0.527E+01 -.189E+02 -.474E+01 0.299E+01 -.109E+01
-----------------------------------------------------------------------------------------------
-.193E+02 -.323E+02 -.118E+03 0.313E-12 0.128E-12 0.136E-11 0.272E+02 0.277E+02 -.778E+00 -.810E+01 0.476E+01 0.118E+03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00924 6.36728 0.04203 0.004135 0.006085 -0.176398
9.62340 8.76746 0.04167 0.001654 0.002652 -0.197126
8.23770 6.36716 0.04225 0.006557 0.003148 -0.162236
6.85180 8.76771 0.04163 0.008706 0.015568 -0.197535
12.39501 3.96658 0.04210 -0.001572 -0.005090 -0.172262
11.00926 1.56637 0.04177 -0.000258 0.003356 -0.212036
9.62354 3.96673 0.04168 0.005068 -0.002241 -0.196607
2.69388 1.56633 0.04184 -0.009737 -0.003483 -0.196102
15.16687 8.76774 0.04217 0.002262 0.010790 -0.166948
13.78088 6.36725 0.04198 -0.005001 0.006469 -0.182618
12.39499 8.76750 0.04198 -0.003381 0.002793 -0.183224
5.46580 6.36716 0.04206 -0.000181 -0.001287 -0.174018
8.23771 1.56620 0.04181 0.011662 -0.004782 -0.190008
6.85187 3.96670 0.04223 0.006163 0.002704 -0.169370
5.46591 1.56629 0.04217 0.003006 -0.003152 -0.173092
4.07992 3.96669 0.04197 0.005809 0.003224 -0.175438
12.39511 7.16677 2.31427 0.001601 -0.018846 0.134352
11.00933 4.76662 2.31402 0.004279 0.001462 0.132541
9.62344 7.16711 2.31493 0.002773 -0.005939 0.160067
13.78219 4.76680 2.31562 0.044469 0.003786 0.178538
11.00902 9.56732 2.31439 -0.009455 -0.010728 0.134158
4.08029 2.36707 2.31526 0.022878 0.024512 0.177965
8.23786 9.56740 2.31363 0.026408 -0.013902 0.109757
12.39636 2.36718 2.31539 0.046997 0.014358 0.202319
8.23689 4.76695 2.31483 -0.023334 0.011328 0.154159
6.85133 7.16656 2.31501 -0.008393 -0.032515 0.163844
5.46516 4.76680 2.31636 -0.012212 0.000688 0.206728
15.16705 7.16564 2.31528 0.008729 -0.057435 0.166839
9.62329 2.36640 2.31405 0.000898 -0.002197 0.135558
13.78103 9.56732 2.31433 0.000008 -0.015483 0.145543
6.85069 2.36684 2.31509 -0.036362 0.010149 0.161575
16.55266 9.56633 2.31485 0.008873 -0.044416 0.172321
5.46451 3.16285 4.58117 0.017538 -0.000433 0.012447
4.08297 5.55927 4.58378 -0.032333 0.016447 -0.108359
2.69977 3.16303 4.57913 0.054520 -0.003252 0.127421
12.39337 5.55839 4.56648 -0.002191 0.000231 0.047780
6.85459 0.76147 4.56667 0.013901 0.006094 0.074301
11.00900 7.95980 4.56815 -0.001445 0.004376 0.054742
4.07883 0.75837 4.56690 0.007258 -0.008028 0.046571
13.78112 7.96216 4.56514 0.004022 0.005944 0.050311
9.62233 5.55735 4.56954 0.004680 -0.027912 0.070909
8.23931 3.16046 4.56558 0.022258 -0.017029 0.035733
6.85024 5.56215 4.57985 0.028780 -0.052552 0.006776
11.00931 3.15787 4.56718 -0.011274 0.017038 0.088065
8.23629 7.96103 4.56762 0.008601 0.026065 0.033359
1.30535 0.76072 4.56431 0.001547 0.002568 0.062520
5.46457 7.95827 4.57350 0.021420 -0.025080 0.099859
9.62427 0.76198 4.56835 -0.020000 0.003715 0.083943
6.87217 3.94069 6.86872 0.043302 -0.069793 0.065117
5.46754 1.53600 6.86581 -0.020155 0.038004 0.009646
4.06949 3.94070 6.88901 -0.044883 0.118955 -0.089436
8.23955 1.54840 6.88070 0.009802 0.081611 0.232302
5.46826 6.37001 6.87573 0.069424 0.038479 -0.243165
15.16021 8.76306 6.86728 0.026191 -0.034921 0.038036
13.76079 6.36270 6.85905 -0.024395 0.031156 -0.119536
12.39179 8.75307 6.87107 0.000089 0.002490 -0.017598
2.68849 1.54007 6.86674 0.011233 0.014931 0.020913
12.38329 3.95120 6.86893 0.025803 -0.000424 0.012165
11.00960 1.55106 6.87395 0.004646 -0.008029 -0.029095
9.62949 3.95016 6.88324 -0.077914 -0.019350 0.172440
9.62356 8.74907 6.87209 0.006179 -0.001639 -0.005684
8.25244 6.35670 6.87937 -0.022679 0.050560 -0.116310
6.85759 8.75831 6.86925 -0.011129 -0.017256 0.013350
11.00716 6.35287 6.87465 -0.004482 -0.000230 -0.016999
8.15083 3.30773 9.30476 0.398781 1.346941 -0.207490
7.95532 5.38742 9.05951 3.246425 3.157666 -3.896558
5.55801 4.72742 9.43617 -0.822290 0.091401 -0.125385
4.78634 6.03435 9.40589 -0.726895 -1.759858 -0.575069
7.60032 4.94350 9.75988 -3.317443 -3.498025 0.374130
4.64960 5.05153 9.10940 1.334977 1.603663 0.980878
8.94792 3.69236 10.95461 -0.171652 -2.012062 0.413050
6.16300 5.08421 11.24545 1.656032 -2.128160 2.073485
7.64091 4.33028 11.36451 -1.819295 3.124121 0.639187
-----------------------------------------------------------------------------------
total drift: -0.168332 0.105854 -0.062317
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -447.9672214706 eV
energy without entropy= -447.9673398174 energy(sigma->0) = -447.96726092
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.217 7.207 7.800
2 0.377 0.217 7.209 7.802
3 0.376 0.217 7.208 7.801
4 0.376 0.217 7.209 7.802
5 0.376 0.217 7.209 7.802
6 0.377 0.216 7.212 7.805
7 0.376 0.217 7.210 7.803
8 0.376 0.217 7.212 7.805
9 0.376 0.217 7.209 7.802
10 0.376 0.217 7.209 7.802
11 0.377 0.217 7.207 7.801
12 0.377 0.217 7.208 7.801
13 0.376 0.217 7.211 7.804
14 0.376 0.217 7.209 7.802
15 0.376 0.217 7.210 7.803
16 0.377 0.217 7.209 7.802
17 0.367 0.277 7.205 7.849
18 0.367 0.276 7.203 7.846
19 0.367 0.276 7.205 7.848
20 0.366 0.275 7.208 7.849
21 0.367 0.276 7.206 7.849
22 0.366 0.276 7.207 7.848
23 0.367 0.277 7.202 7.845
24 0.367 0.277 7.208 7.851
25 0.366 0.276 7.205 7.847
26 0.367 0.276 7.205 7.847
27 0.366 0.275 7.206 7.847
28 0.366 0.276 7.207 7.849
29 0.367 0.277 7.203 7.847
30 0.367 0.277 7.203 7.847
31 0.366 0.276 7.207 7.849
32 0.367 0.277 7.205 7.848
33 0.365 0.273 7.202 7.839
34 0.365 0.271 7.206 7.842
35 0.365 0.274 7.198 7.837
36 0.365 0.273 7.203 7.842
37 0.365 0.273 7.202 7.840
38 0.365 0.272 7.203 7.840
39 0.365 0.273 7.200 7.838
40 0.366 0.273 7.203 7.842
41 0.365 0.272 7.202 7.840
42 0.366 0.272 7.205 7.844
43 0.365 0.272 7.202 7.840
44 0.366 0.273 7.199 7.838
45 0.365 0.272 7.201 7.839
46 0.366 0.273 7.199 7.838
47 0.366 0.274 7.196 7.837
48 0.366 0.273 7.200 7.839
49 0.367 0.214 7.219 7.800
50 0.375 0.213 7.209 7.797
51 0.355 0.212 7.213 7.780
52 0.372 0.216 7.202 7.790
53 0.363 0.213 7.221 7.797
54 0.375 0.214 7.207 7.797
55 0.374 0.211 7.217 7.802
56 0.376 0.215 7.206 7.797
57 0.375 0.214 7.208 7.797
58 0.375 0.213 7.209 7.796
59 0.375 0.213 7.206 7.794
60 0.371 0.216 7.201 7.788
61 0.376 0.215 7.204 7.796
62 0.379 0.218 7.214 7.811
63 0.375 0.214 7.206 7.795
64 0.376 0.215 7.206 7.797
65 0.618 0.086 0.029 0.733
66 1.241 0.812 0.421 2.474
67 1.104 0.625 0.328 2.057
68 1.091 0.544 0.303 1.939
69 0.149 0.639 0.000 0.788
70 0.150 0.628 0.000 0.778
71 0.157 0.616 0.000 0.773
72 0.158 0.574 0.000 0.732
73 0.530 0.632 0.096 1.258
--------------------------------------------------
tot 28.89 20.84 462.37 512.10
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.004 -0.004
2 0.000 0.000 -0.001 -0.001
3 -0.000 0.000 0.000 0.000
4 -0.000 0.000 -0.002 -0.002
5 -0.000 0.000 -0.006 -0.006
6 0.000 0.000 0.001 0.001
7 0.000 0.000 0.000 0.000
8 0.000 0.000 -0.001 -0.001
9 -0.000 0.000 -0.008 -0.008
10 0.000 0.000 -0.000 0.000
11 0.000 0.000 -0.003 -0.003
12 0.000 0.000 0.000 0.001
13 -0.000 0.000 -0.001 -0.001
14 0.000 0.000 0.002 0.002
15 -0.000 0.000 0.001 0.001
16 0.000 0.000 0.001 0.001
17 0.000 0.000 0.003 0.003
18 0.000 0.000 0.002 0.002
19 -0.000 0.000 0.001 0.001
20 0.000 0.000 -0.003 -0.003
21 -0.000 0.000 0.000 0.000
22 -0.000 0.000 -0.001 -0.001
23 -0.000 0.000 -0.006 -0.006
24 -0.000 0.000 -0.015 -0.015
25 -0.000 -0.000 0.004 0.004
26 -0.000 0.000 0.002 0.002
27 -0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.004 -0.004
29 -0.000 0.000 -0.002 -0.002
30 0.000 0.000 0.001 0.001
31 -0.000 -0.000 0.004 0.004
32 0.000 0.000 -0.012 -0.012
33 0.000 0.000 -0.001 -0.001
34 0.000 -0.000 -0.008 -0.008
35 0.000 0.000 -0.014 -0.014
36 0.000 -0.000 0.001 0.001
37 -0.000 0.000 -0.001 -0.001
38 0.000 -0.000 0.005 0.005
39 0.000 0.000 0.004 0.004
40 0.000 -0.000 -0.000 -0.000
41 0.000 0.000 0.002 0.002
42 0.000 -0.000 0.004 0.005
43 0.000 0.000 0.001 0.001
44 -0.000 0.000 -0.010 -0.010
45 0.000 0.000 0.002 0.002
46 0.000 0.000 -0.014 -0.014
47 -0.000 0.000 -0.010 -0.010
48 -0.000 0.000 -0.003 -0.003
49 -0.001 -0.000 -0.001 -0.002
50 -0.000 -0.000 0.002 0.002
51 -0.001 0.000 -0.028 -0.028
52 -0.001 -0.000 -0.000 -0.002
53 -0.001 0.000 -0.014 -0.014
54 0.000 -0.000 0.001 0.001
55 -0.000 0.000 0.000 0.000
56 -0.000 -0.000 0.002 0.002
57 -0.000 -0.000 -0.004 -0.004
58 0.000 -0.000 -0.002 -0.002
59 0.000 -0.000 0.003 0.003
60 -0.001 -0.000 -0.004 -0.005
61 0.000 -0.000 0.003 0.003
62 -0.000 -0.000 0.002 0.002
63 -0.000 -0.000 -0.003 -0.003
64 -0.000 -0.000 0.002 0.002
65 0.050 0.000 -0.000 0.051
66 -0.001 -0.003 -0.002 -0.006
67 0.001 -0.000 -0.002 -0.002
68 0.000 -0.001 -0.001 -0.001
69 -0.000 -0.003 -0.000 -0.004
70 -0.000 -0.004 0.000 -0.004
71 0.000 -0.002 -0.000 -0.002
72 -0.000 -0.022 0.000 -0.022
73 -0.003 0.001 -0.001 -0.003
--------------------------------------------------
tot 0.04 -0.03 -0.14 -0.13
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): 13574.250
User time (sec): 11118.633
System time (sec): 2455.617
Elapsed time (sec): 13603.833
Maximum memory used (kb): 219812.
Average memory used (kb): N/A
Minor page faults: 922274
Major page faults: 5
Voluntary context switches: 5925