iterations/neb0_image03_iter12_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.18 01:39:45
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 7 2.77 10 2.77 5 2.77 17 2.79 18 2.79
19 2.79
2 0.411 0.913 0.001- 1 2.77 3 2.77 4 2.77 11 2.77 8 2.77 15 2.77 23 2.79 21 2.79
19 2.79
3 0.411 0.663 0.001- 14 2.77 7 2.77 1 2.77 2 2.77 4 2.77 12 2.77 19 2.79 25 2.79
26 2.79
4 0.161 0.913 0.001- 6 2.77 9 2.77 8 2.77 12 2.77 2 2.77 3 2.77 23 2.79 32 2.79
26 2.79
5 0.911 0.413 0.001- 8 2.77 16 2.77 7 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.79
20 2.79
6 0.911 0.163 0.001- 13 2.77 4 2.77 9 2.77 8 2.77 7 2.77 5 2.77 29 2.79 32 2.79
24 2.79
7 0.661 0.413 0.001- 6 2.77 5 2.77 3 2.77 14 2.77 1 2.77 13 2.77 18 2.79 29 2.79
25 2.79
8 0.161 0.163 0.001- 5 2.77 4 2.77 6 2.77 2 2.77 16 2.77 15 2.77 23 2.79 24 2.79
22 2.79
9 0.911 0.913 0.001- 12 2.77 13 2.77 4 2.77 10 2.77 6 2.77 11 2.77 30 2.79 32 2.79
28 2.79
10 0.911 0.663 0.001- 12 2.77 9 2.77 16 2.77 11 2.77 1 2.77 5 2.77 28 2.79 17 2.79
20 2.79
11 0.661 0.913 0.001- 13 2.77 10 2.77 1 2.77 9 2.77 15 2.77 2 2.77 30 2.79 21 2.79
17 2.79
12 0.161 0.663 0.001- 10 2.77 9 2.77 16 2.77 4 2.77 3 2.77 14 2.77 28 2.79 26 2.79
27 2.79
13 0.661 0.163 0.001- 6 2.77 9 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.79 30 2.79
31 2.79
14 0.411 0.413 0.001- 15 2.77 3 2.77 7 2.77 16 2.77 13 2.77 12 2.77 25 2.79 31 2.79
27 2.79
15 0.411 0.163 0.001- 14 2.77 13 2.77 11 2.77 16 2.77 2 2.77 8 2.77 21 2.79 31 2.79
22 2.79
16 0.161 0.413 0.001- 10 2.77 12 2.77 5 2.77 14 2.77 15 2.77 8 2.77 20 2.79 22 2.79
27 2.79
17 0.745 0.746 0.080- 40 2.75 38 2.76 36 2.76 28 2.77 20 2.77 18 2.77 30 2.77 19 2.77
21 2.77 10 2.79 1 2.79 11 2.79
18 0.745 0.496 0.080- 36 2.75 41 2.76 44 2.76 24 2.77 17 2.77 29 2.77 19 2.77 20 2.77
25 2.77 5 2.79 7 2.79 1 2.79
19 0.495 0.746 0.080- 38 2.76 45 2.76 41 2.77 18 2.77 21 2.77 25 2.77 23 2.77 17 2.77
26 2.77 3 2.79 1 2.79 2 2.79
20 0.995 0.496 0.080- 36 2.75 34 2.76 28 2.77 27 2.77 22 2.77 35 2.77 24 2.77 17 2.77
18 2.77 16 2.79 10 2.79 5 2.79
21 0.495 0.996 0.080- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 11 2.79 15 2.79 2 2.79
22 0.245 0.247 0.080- 35 2.76 39 2.76 33 2.77 20 2.77 27 2.77 24 2.77 31 2.77 21 2.77
23 2.77 16 2.79 15 2.79 8 2.79
23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.76 21 2.77 32 2.77 24 2.77 19 2.77 22 2.77
26 2.77 4 2.79 8 2.79 2 2.79
24 0.995 0.247 0.080- 44 2.76 46 2.76 35 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77
32 2.78 5 2.79 8 2.79 6 2.79
25 0.494 0.496 0.080- 41 2.76 42 2.76 43 2.77 26 2.77 31 2.77 27 2.77 19 2.77 29 2.77
18 2.77 14 2.79 3 2.79 7 2.79
26 0.245 0.746 0.080- 45 2.76 47 2.76 32 2.77 27 2.77 28 2.77 25 2.77 43 2.77 19 2.77
23 2.77 12 2.79 3 2.79 4 2.79
27 0.244 0.496 0.080- 34 2.76 43 2.76 20 2.77 28 2.77 33 2.77 22 2.77 26 2.77 31 2.77
25 2.77 12 2.79 16 2.79 14 2.79
28 0.995 0.746 0.080- 40 2.75 47 2.76 20 2.77 27 2.77 34 2.77 26 2.77 17 2.77 32 2.77
30 2.77 12 2.79 10 2.79 9 2.79
29 0.745 0.246 0.080- 42 2.75 44 2.76 48 2.76 18 2.77 25 2.77 30 2.77 31 2.77 24 2.77
32 2.77 6 2.79 13 2.79 7 2.79
30 0.745 0.996 0.080- 37 2.76 40 2.76 48 2.76 32 2.77 17 2.77 21 2.77 29 2.77 28 2.77
31 2.77 9 2.79 11 2.79 13 2.79
31 0.494 0.246 0.080- 42 2.75 37 2.76 33 2.77 22 2.77 25 2.77 27 2.77 21 2.77 29 2.77
30 2.77 15 2.79 14 2.79 13 2.79
32 0.995 0.996 0.080- 46 2.75 48 2.76 47 2.77 26 2.77 30 2.77 23 2.77 28 2.77 29 2.77
24 2.78 9 2.79 4 2.79 6 2.79
33 0.328 0.329 0.158- 35 2.76 22 2.77 31 2.77 34 2.77 27 2.77 43 2.77 37 2.77 42 2.77
39 2.78 49 2.80 51 2.80 50 2.80
34 0.078 0.579 0.158- 27 2.76 20 2.76 35 2.77 47 2.77 33 2.77 28 2.77 43 2.77 40 2.77
36 2.78 55 2.80 53 2.80 51 2.81
35 0.079 0.329 0.158- 22 2.76 33 2.76 34 2.77 24 2.77 20 2.77 36 2.77 39 2.77 46 2.78
44 2.78 51 2.79 58 2.80 57 2.80
36 0.828 0.579 0.157- 18 2.75 20 2.75 17 2.76 44 2.77 41 2.77 35 2.77 38 2.77 34 2.78
40 2.78 55 2.79 64 2.81 58 2.81
37 0.578 0.079 0.157- 30 2.76 31 2.76 21 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.81 52 2.82
38 0.578 0.829 0.157- 19 2.76 17 2.76 21 2.76 39 2.77 40 2.77 36 2.77 45 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.157- 23 2.76 21 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 50 2.79 57 2.80 61 2.81
40 0.828 0.829 0.157- 17 2.75 28 2.75 30 2.76 47 2.77 37 2.77 38 2.77 48 2.77 34 2.77
36 2.78 55 2.79 54 2.80 56 2.81
41 0.578 0.579 0.157- 25 2.76 18 2.76 42 2.77 19 2.77 44 2.77 43 2.77 36 2.77 38 2.78
45 2.78 62 2.80 64 2.80 60 2.82
42 0.579 0.329 0.157- 29 2.75 31 2.75 25 2.76 41 2.77 48 2.77 44 2.77 37 2.77 43 2.77
33 2.77 49 2.79 60 2.82 52 2.83
43 0.328 0.579 0.158- 27 2.76 25 2.77 33 2.77 47 2.77 34 2.77 41 2.77 26 2.77 42 2.77
45 2.77 53 2.79 62 2.81 49 2.81
44 0.828 0.329 0.157- 24 2.76 29 2.76 18 2.76 48 2.77 46 2.77 42 2.77 41 2.77 36 2.77
35 2.78 58 2.80 59 2.81 60 2.82
45 0.328 0.829 0.157- 19 2.76 26 2.76 23 2.76 39 2.77 47 2.77 38 2.77 43 2.77 46 2.77
41 2.78 63 2.80 61 2.80 62 2.81
46 0.078 0.079 0.157- 32 2.75 24 2.76 23 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.78
35 2.78 57 2.80 59 2.80 63 2.81
47 0.078 0.829 0.158- 26 2.76 28 2.76 34 2.77 32 2.77 43 2.77 40 2.77 45 2.77 46 2.78
48 2.78 53 2.79 63 2.80 54 2.80
48 0.828 0.079 0.157- 30 2.76 32 2.76 29 2.76 44 2.77 42 2.77 37 2.77 46 2.77 40 2.77
47 2.78 59 2.80 54 2.80 52 2.81
49 0.415 0.410 0.237- 52 2.75 60 2.75 50 2.78 62 2.78 42 2.79 33 2.80 51 2.81 53 2.81
43 2.81
50 0.413 0.160 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.78 51 2.78 39 2.79 37 2.79
33 2.80
51 0.161 0.411 0.237- 57 2.77 58 2.77 50 2.78 35 2.79 55 2.79 33 2.80 53 2.80 49 2.81
34 2.81
52 0.662 0.162 0.237- 49 2.75 54 2.76 60 2.77 59 2.77 50 2.77 56 2.77 48 2.81 37 2.82
42 2.83
53 0.162 0.663 0.236- 68 2.64 63 2.76 54 2.77 62 2.78 47 2.79 43 2.79 55 2.80 34 2.80
51 2.80 49 2.81
54 0.911 0.912 0.236- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.78 63 2.78 47 2.80 48 2.80
40 2.80
55 0.910 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.79 51 2.79 40 2.79 34 2.80
53 2.80
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.77 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 0.411 0.236- 60 2.76 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 0.161 0.237- 57 2.77 54 2.77 58 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.80
44 2.81
60 0.663 0.411 0.237- 49 2.75 58 2.76 59 2.77 52 2.77 64 2.77 62 2.77 44 2.82 42 2.82
41 2.82
61 0.412 0.911 0.237- 62 2.76 50 2.76 63 2.77 64 2.77 56 2.77 57 2.77 38 2.80 45 2.80
39 2.81
62 0.413 0.662 0.237- 66 2.25 64 2.76 61 2.76 60 2.77 63 2.78 53 2.78 49 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 2.76 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.81
38 2.81
65 0.565 0.348 0.320- 66 2.17
66 0.442 0.571 0.308- 69 1.11 65 2.17 62 2.25
67 0.254 0.494 0.325- 70 0.99 68 1.50
68 0.118 0.628 0.323- 70 0.97 67 1.50 53 2.64
69 0.426 0.510 0.335- 66 1.11
70 0.156 0.532 0.314- 68 0.97 67 0.99
71 0.622 0.374 0.377-
72 0.296 0.520 0.389-
73 0.456 0.462 0.392-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.661292870 0.663080020 0.001261160
0.411275910 0.913047730 0.001183720
0.411310090 0.663007800 0.001306530
0.161214300 0.913107460 0.001280100
0.911323340 0.412989840 0.001295730
0.911268130 0.163015610 0.001299340
0.661329930 0.413025250 0.001279460
0.161193230 0.163066070 0.001262170
0.911314060 0.913042430 0.001393120
0.911335390 0.663091660 0.001353780
0.661324640 0.913047900 0.001296100
0.161154680 0.663108410 0.001370000
0.661371430 0.162958250 0.001301670
0.411298020 0.413039780 0.001310000
0.411336470 0.163085780 0.001305720
0.161238100 0.413101630 0.001311550
0.744819870 0.746210840 0.079896190
0.744704650 0.496318480 0.079876420
0.494661910 0.746289470 0.079936120
0.994844400 0.496404450 0.079990270
0.494613720 0.996326070 0.079882410
0.244546880 0.246602860 0.079981990
0.244641790 0.996374980 0.079844550
0.994771580 0.246540740 0.080018900
0.494491930 0.496357420 0.079935700
0.244566910 0.746187500 0.079928530
0.244457010 0.496407800 0.080035560
0.994800200 0.746010480 0.079925000
0.744628650 0.246361900 0.079883690
0.744737160 0.996227850 0.079893000
0.494428070 0.246481910 0.079975110
0.994788680 0.996047000 0.079933450
0.328117590 0.329287910 0.157706050
0.078480620 0.578957650 0.157603790
0.078790700 0.329364990 0.157710130
0.828249330 0.578762040 0.157194400
0.578496220 0.079291890 0.157281710
0.578337400 0.828910940 0.157306290
0.328280970 0.078906770 0.157287000
0.828225090 0.829193810 0.157135530
0.578426470 0.578548530 0.157384810
0.578502120 0.329020940 0.157157420
0.328302820 0.578958650 0.157672480
0.828321720 0.328845130 0.157289270
0.328141460 0.829142850 0.157277940
0.077951460 0.079170270 0.157183430
0.078405590 0.828624800 0.157516370
0.828091950 0.079369190 0.157322530
0.414725530 0.410006480 0.236629540
0.412780260 0.160069660 0.236350490
0.161408960 0.410557920 0.236905830
0.662255260 0.161519550 0.237206640
0.161529430 0.663484370 0.236435100
0.911030390 0.912479580 0.236486620
0.909573290 0.662644830 0.236002580
0.661699330 0.911573620 0.236540140
0.162134780 0.160422490 0.236389610
0.911196440 0.411372850 0.236476270
0.912163270 0.161399030 0.236626190
0.662522750 0.411157700 0.237209420
0.412230260 0.911139200 0.236586030
0.412985220 0.662049620 0.236805470
0.162294150 0.912044310 0.236478210
0.661824140 0.661529630 0.236681220
0.564741970 0.348339120 0.319651290
0.442249180 0.570817250 0.307877090
0.254009710 0.493706400 0.324835030
0.118198610 0.628437490 0.323457420
0.426462160 0.509785230 0.334885360
0.156412860 0.532446730 0.314233090
0.621870960 0.373598000 0.376597760
0.295785220 0.519910060 0.388855250
0.455874500 0.461506580 0.391803520
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)
0.66129287 0.66308002 0.00126116
0.41127591 0.91304773 0.00118372
0.41131009 0.66300780 0.00130653
0.16121430 0.91310746 0.00128010
0.91132334 0.41298984 0.00129573
0.91126813 0.16301561 0.00129934
0.66132993 0.41302525 0.00127946
0.16119323 0.16306607 0.00126217
0.91131406 0.91304243 0.00139312
0.91133539 0.66309166 0.00135378
0.66132464 0.91304790 0.00129610
0.16115468 0.66310841 0.00137000
0.66137143 0.16295825 0.00130167
0.41129802 0.41303978 0.00131000
0.41133647 0.16308578 0.00130572
0.16123810 0.41310163 0.00131155
0.74481987 0.74621084 0.07989619
0.74470465 0.49631848 0.07987642
0.49466191 0.74628947 0.07993612
0.99484440 0.49640445 0.07999027
0.49461372 0.99632607 0.07988241
0.24454688 0.24660286 0.07998199
0.24464179 0.99637498 0.07984455
0.99477158 0.24654074 0.08001890
0.49449193 0.49635742 0.07993570
0.24456691 0.74618750 0.07992853
0.24445701 0.49640780 0.08003556
0.99480020 0.74601048 0.07992500
0.74462865 0.24636190 0.07988369
0.74473716 0.99622785 0.07989300
0.49442807 0.24648191 0.07997511
0.99478868 0.99604700 0.07993345
0.32811759 0.32928791 0.15770605
0.07848062 0.57895765 0.15760379
0.07879070 0.32936499 0.15771013
0.82824933 0.57876204 0.15719440
0.57849622 0.07929189 0.15728171
0.57833740 0.82891094 0.15730629
0.32828097 0.07890677 0.15728700
0.82822509 0.82919381 0.15713553
0.57842647 0.57854853 0.15738481
0.57850212 0.32902094 0.15715742
0.32830282 0.57895865 0.15767248
0.82832172 0.32884513 0.15728927
0.32814146 0.82914285 0.15727794
0.07795146 0.07917027 0.15718343
0.07840559 0.82862480 0.15751637
0.82809195 0.07936919 0.15732253
0.41472553 0.41000648 0.23662954
0.41278026 0.16006966 0.23635049
0.16140896 0.41055792 0.23690583
0.66225526 0.16151955 0.23720664
0.16152943 0.66348437 0.23643510
0.91103039 0.91247958 0.23648662
0.90957329 0.66264483 0.23600258
0.66169933 0.91157362 0.23654014
0.16213478 0.16042249 0.23638961
0.91119644 0.41137285 0.23647627
0.91216327 0.16139903 0.23662619
0.66252275 0.41115770 0.23720942
0.41223026 0.91113920 0.23658603
0.41298522 0.66204962 0.23680547
0.16229415 0.91204431 0.23647821
0.66182414 0.66152963 0.23668122
0.56474197 0.34833912 0.31965129
0.44224918 0.57081725 0.30787709
0.25400971 0.49370640 0.32483503
0.11819861 0.62843749 0.32345742
0.42646216 0.50978523 0.33488536
0.15641286 0.53244673 0.31423309
0.62187096 0.37359800 0.37659776
0.29578522 0.51991006 0.38885525
0.45587450 0.46150658 0.39180352
position of ions in cartesian coordinates (Angst):
11.00743775 6.36658697 0.03663974
9.62120826 8.76666105 0.03438992
8.23550355 6.36589355 0.03795785
6.84913153 8.76723455 0.03718999
12.39313812 3.96533700 0.03764408
11.00680656 1.56520032 0.03774896
9.62168271 3.96567699 0.03717140
2.69108156 1.56568481 0.03666908
15.16505139 8.76661016 0.04047350
13.77969846 6.36669874 0.03933057
12.39347424 8.76666268 0.03765483
5.46261349 6.36685956 0.03980180
8.23590909 1.56464958 0.03781665
6.84968470 3.96581650 0.03805866
5.46450368 1.56587406 0.03793432
4.07763846 3.96641035 0.03810369
12.39432465 7.16477057 2.32117701
11.00778161 4.76541997 2.32060265
9.62128448 7.16552554 2.32233708
13.78153234 4.76624542 2.32391027
11.00681540 9.56626107 2.32077667
4.07829702 2.36776635 2.32366971
8.23567296 9.56673068 2.31967675
12.39561820 2.36716990 2.32474204
8.23391429 4.76579386 2.32232488
6.84794118 7.16454647 2.32211657
5.46208164 4.76627758 2.32522605
15.16472066 7.16284681 2.32201401
9.62131739 2.36545276 2.32081386
13.77936426 9.56531800 2.32108434
6.84803408 2.36660504 2.32346983
16.55065770 9.56358157 2.32225951
5.46319742 3.16166987 4.58174111
4.07952906 5.55888297 4.57877021
2.69936264 3.16240995 4.58185964
12.39105473 5.55700482 4.56687644
6.85327978 0.76132397 4.56941301
11.00699411 7.95881860 4.57012712
4.07703366 0.75762623 4.56956670
13.77904179 7.96153458 4.56516613
9.62011031 5.55495479 4.57240831
8.23770551 3.15910654 4.56580209
6.84928812 5.55889258 4.58076582
11.00645561 3.15741850 4.56963265
8.23438256 7.96104529 4.56930348
1.30311634 0.76015623 4.56655774
5.46271438 7.95607121 4.57623045
9.62095096 0.76206617 4.57059893
6.87087021 3.93669216 6.87465884
5.46379112 1.53691467 6.86655177
4.06543184 3.94198683 6.88268574
8.23773267 1.55083585 6.89142499
5.46885242 6.37046936 6.86900989
15.15878624 8.76120594 6.87050667
13.75768526 6.36240848 6.85644414
12.38945579 8.75250733 6.87206156
2.68686588 1.54030238 6.86768830
12.38276749 3.94981141 6.87020598
11.00776946 1.54967867 6.87456152
9.62455471 3.94774564 6.89150576
9.62120920 8.74833623 6.87339477
8.24876392 6.35669355 6.87977004
6.85521020 8.75702668 6.87026234
11.00473338 6.35170085 6.87616027
8.19223746 3.34459075 9.28664092
8.06746848 5.48072263 8.94457201
5.55301639 4.74033999 9.43724107
4.79416739 6.03396546 9.39721817
7.55411148 4.89472146 9.72922739
4.68572502 5.11230668 9.12922914
8.96564213 3.58711481 10.94107321
6.16143591 4.99193539 11.29718286
7.61257288 4.43117225 11.38283722
--------------------------------------------------------------------------------------------------------
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 4635 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8984
total energy-change (2. order) : 0.4223357E+04 (-0.2537435E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000352 electrons x Angstroem
Tr[quadrupol] -14390.562775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009694 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66198668
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404725.03385212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26288095
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00167344
eigenvalues EBANDS = 2488.92775698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.35650370 eV
energy without entropy = 4223.35817714 energy(sigma->0) = 4223.35706151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4321825E+04 (-0.3915364E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000352 electrons x Angstroem
Tr[quadrupol] -14390.562775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009694 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66198668
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404725.03385212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26288095
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00087668
eigenvalues EBANDS = -1832.90015314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.46885631 eV
energy without entropy = -98.46973298 energy(sigma->0) = -98.46914853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3253830E+03 (-0.3029004E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000352 electrons x Angstroem
Tr[quadrupol] -14390.562775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009694 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66198668
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404725.03385212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26288095
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02232284
eigenvalues EBANDS = -2158.30457274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.85182974 eV
energy without entropy = -423.87415259 energy(sigma->0) = -423.85927069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10720
total energy-change (2. order) :-0.8782187E+01 (-0.8674214E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000352 electrons x Angstroem
Tr[quadrupol] -14390.562775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009694 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66198668
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404725.03385212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26288095
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02333880
eigenvalues EBANDS = -2167.08777543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.63401648 eV
energy without entropy = -432.65735528 energy(sigma->0) = -432.64179608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.2926517E+00 (-0.2919401E+00)
number of electron 674.0000008 magnetization 69.9183489
augmentation part 187.8636387 magnetization 53.0050112
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000352 electrons x Angstroem
Tr[quadrupol] -14390.562775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97893E+01 rms(broyden)= 0.97889E+01
rms(prec ) = 0.98824E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66198668
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404725.03385212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26288095
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02324419
eigenvalues EBANDS = -2167.38033255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.92666820 eV
energy without entropy = -432.94991239 energy(sigma->0) = -432.93441626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9651
total energy-change (2. order) : 0.1567275E+02 (-0.1039439E+02)
number of electron 674.0000008 magnetization 68.3662770
augmentation part 201.1942268 magnetization 53.3474210
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 1.748866 electrons x Angstroem
Tr[quadrupol] -14373.096246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.089479 eV
added-field ion interaction 9.278006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89099E+01 rms(broyden)= 0.89085E+01
rms(prec ) = 0.10370E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6333
0.6333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.84081956
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403760.57072854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.57026848
PAW double counting = 51833.51222194 -50126.20630831
entropy T*S EENTRO = -0.00500576
eigenvalues EBANDS = -3038.08266864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25392033 eV
energy without entropy = -417.24891457 energy(sigma->0) = -417.25225174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11384
total energy-change (2. order) :-0.4407074E+03 (-0.4028906E+02)
number of electron 674.0000008 magnetization 67.1723357
augmentation part 182.0525920 magnetization 51.2383799
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -7.314726 electrons x Angstroem
Tr[quadrupol] -14387.801306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.565325 eV
added-field ion interaction -235.226073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15949E+02 rms(broyden)= 0.15948E+02
rms(prec ) = 0.21885E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4104
0.7379 0.0829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1116.86089438
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404559.88705722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.28569764
PAW double counting = 53906.35663250 -52214.37156731
entropy T*S EENTRO = -0.00311642
eigenvalues EBANDS = -2410.89031474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -857.96135023 eV
energy without entropy = -857.95823381 energy(sigma->0) = -857.96031142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10011
total energy-change (2. order) : 0.3805186E+03 (-0.8232036E+01)
number of electron 674.0000008 magnetization 63.4376926
augmentation part 193.5388817 magnetization 51.4454522
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.059216 electrons x Angstroem
Tr[quadrupol] -14396.361420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032823 eV
added-field ion interaction -27.741504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89456E+01 rms(broyden)= 0.89453E+01
rms(prec ) = 0.10141E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5194
1.1535 0.2663 0.1384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.87796518
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404606.33224290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.11611932
PAW double counting = 55353.00295897 -53679.64517681
entropy T*S EENTRO = 0.00226294
eigenvalues EBANDS = -2173.15213105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.44276340 eV
energy without entropy = -477.44502634 energy(sigma->0) = -477.44351771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10387
total energy-change (2. order) :-0.5135717E+02 (-0.8001134E+01)
number of electron 674.0000009 magnetization 59.6569753
augmentation part 197.0171019 magnetization 45.8334476
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -3.336311 electrons x Angstroem
Tr[quadrupol] -14377.483719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.325643 eV
added-field ion interaction -117.243044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10011E+02 rms(broyden)= 0.10011E+02
rms(prec ) = 0.13962E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7165
1.9414 0.5550 0.2660 0.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1236.08360533
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403995.30895542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.60304941
PAW double counting = 59110.88966676 -57476.14354589
entropy T*S EENTRO = 0.00364032
eigenvalues EBANDS = -2715.61487278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -528.79993134 eV
energy without entropy = -528.80357166 energy(sigma->0) = -528.80114478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10453
total energy-change (2. order) : 0.1445768E+03 (-0.4496610E+01)
number of electron 674.0000008 magnetization 58.1785661
augmentation part 198.6763950 magnetization 43.5577970
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -3.702861 electrons x Angstroem
Tr[quadrupol] -14419.108490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.401128 eV
added-field ion interaction -152.220147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45864E+01 rms(broyden)= 0.45861E+01
rms(prec ) = 0.61541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6631
1.8737 0.5439 0.5439 0.2485 0.1054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1201.03101688
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404917.78921441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.05090828
PAW double counting = 62130.97412826 -60511.35955267
entropy T*S EENTRO = -0.01793885
eigenvalues EBANDS = -1605.79992470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.22309627 eV
energy without entropy = -384.20515742 energy(sigma->0) = -384.21711666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10286
total energy-change (2. order) : 0.1352663E+02 (-0.1867045E+01)
number of electron 674.0000009 magnetization 57.0938149
augmentation part 199.4809240 magnetization 38.9792160
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -3.138364 electrons x Angstroem
Tr[quadrupol] -14419.818519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.288148 eV
added-field ion interaction -138.378078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30225E+01 rms(broyden)= 0.30222E+01
rms(prec ) = 0.34208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6561
1.8185 0.7158 0.7158 0.1052 0.2391 0.3419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1214.98606640
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404887.98433729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.22595475
PAW double counting = 61935.44321162 -60312.60552202
entropy T*S EENTRO = -0.00657360
eigenvalues EBANDS = -1637.44275103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.69647024 eV
energy without entropy = -370.68989664 energy(sigma->0) = -370.69427904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10369
total energy-change (2. order) : 0.6782977E+01 (-0.9860866E+00)
number of electron 674.0000008 magnetization 55.9125636
augmentation part 201.1565636 magnetization 39.9349709
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.309426 electrons x Angstroem
Tr[quadrupol] -14412.091705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.050161 eV
added-field ion interaction -46.015201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20697E+01 rms(broyden)= 0.20689E+01
rms(prec ) = 0.23620E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6346
1.9900 0.6555 0.6555 0.1052 0.4264 0.2583 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.58693039
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404617.81799589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.74459803
PAW double counting = 61727.32410861 -60106.41949319
entropy T*S EENTRO = -0.01882755
eigenvalues EBANDS = -1988.00029426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.91349292 eV
energy without entropy = -363.89466536 energy(sigma->0) = -363.90721707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10336
total energy-change (2. order) :-0.6601920E+00 (-0.4012531E+00)
number of electron 674.0000008 magnetization 55.0712731
augmentation part 201.0607203 magnetization 38.8352519
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.842935 electrons x Angstroem
Tr[quadrupol] -14407.718210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020787 eV
added-field ion interaction -32.137033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15070E+01 rms(broyden)= 0.15068E+01
rms(prec ) = 0.16129E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6192
1.9910 0.6720 0.6720 0.4723 0.4723 0.1052 0.2483 0.3202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.49447276
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404543.98095823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.13220083
PAW double counting = 61932.49461865 -60314.22314459
entropy T*S EENTRO = -0.00953185
eigenvalues EBANDS = -2071.16882344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.57368494 eV
energy without entropy = -364.56415309 energy(sigma->0) = -364.57050765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10247
total energy-change (2. order) :-0.1952432E+01 (-0.1453048E+00)
number of electron 674.0000008 magnetization 53.9574778
augmentation part 200.8876498 magnetization 37.7701567
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.638461 electrons x Angstroem
Tr[quadrupol] -14405.336470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011926 eV
added-field ion interaction -22.436487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13986E+01 rms(broyden)= 0.13986E+01
rms(prec ) = 0.15301E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6214
1.9614 0.7577 0.7577 0.5688 0.5688 0.1052 0.2581 0.3074 0.3074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.20388004
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404504.64811821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.57829693
PAW double counting = 61814.26285032 -60195.06726017
entropy T*S EENTRO = -0.00887541
eigenvalues EBANDS = -2121.53437088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.52611644 eV
energy without entropy = -366.51724103 energy(sigma->0) = -366.52315797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10342
total energy-change (2. order) :-0.3409239E+01 (-0.1106057E+00)
number of electron 674.0000008 magnetization 50.1303263
augmentation part 200.7651796 magnetization 33.9135563
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.322245 electrons x Angstroem
Tr[quadrupol] -14402.060203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003038 eV
added-field ion interaction -10.362717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13414E+01 rms(broyden)= 0.13414E+01
rms(prec ) = 0.15413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6901
1.8882 1.0625 1.0625 0.7197 0.7197 0.5480 0.1052 0.3303 0.2526 0.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.28653759
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404440.73214443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.15230788
PAW double counting = 61622.62772627 -60002.23401836
entropy T*S EENTRO = 0.00063579
eigenvalues EBANDS = -2199.72388160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.93535593 eV
energy without entropy = -369.93599172 energy(sigma->0) = -369.93556786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12346
total energy-change (2. order) :-0.1035500E+02 (-0.3947509E+00)
number of electron 674.0000008 magnetization 47.5784124
augmentation part 200.5956761 magnetization 32.3766341
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.657380 electrons x Angstroem
Tr[quadrupol] -14391.368910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012643 eV
added-field ion interaction 40.753754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11084E+01 rms(broyden)= 0.11082E+01
rms(prec ) = 0.12131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6897
1.6218 1.6218 0.8546 0.8546 0.7264 0.7264 0.1052 0.3086 0.3086 0.2500
0.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.39340334
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404216.04603268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.17660745
PAW double counting = 61378.14475436 -59758.01598341
entropy T*S EENTRO = -0.00238440
eigenvalues EBANDS = -2477.62819722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.29035162 eV
energy without entropy = -380.28796722 energy(sigma->0) = -380.28955682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11049
total energy-change (2. order) :-0.3117642E+01 (-0.1539797E+00)
number of electron 674.0000008 magnetization 47.2463417
augmentation part 201.0690506 magnetization 33.3493234
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.045800 electrons x Angstroem
Tr[quadrupol] -14386.361350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031997 eV
added-field ion interaction 74.194468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14815E+01 rms(broyden)= 0.14795E+01
rms(prec ) = 0.16137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6484
1.6000 1.6000 0.9225 0.9225 0.7123 0.7123 0.1052 0.3044 0.3044 0.2462
0.2083 0.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.81476339
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404103.32245119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.30725639
PAW double counting = 61295.47445933 -59675.90496390
entropy T*S EENTRO = -0.01106738
eigenvalues EBANDS = -2624.45347100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40799341 eV
energy without entropy = -383.39692603 energy(sigma->0) = -383.40430428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10006
total energy-change (2. order) : 0.1483046E+01 (-0.2133666E-01)
number of electron 674.0000008 magnetization 45.4445377
augmentation part 200.4922480 magnetization 31.0093070
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.954584 electrons x Angstroem
Tr[quadrupol] -14386.979070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026659 eV
added-field ion interaction 70.571223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83855E+00 rms(broyden)= 0.83654E+00
rms(prec ) = 0.87366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6487
1.7185 1.7185 0.8957 0.8957 0.7621 0.7621 0.1052 0.3429 0.3429 0.2874
0.2509 0.2096 0.1417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.19685673
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404119.02325108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.37574830
PAW double counting = 61274.29002008 -59654.37996114
entropy T*S EENTRO = -0.01053860
eigenvalues EBANDS = -2605.06130244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.92494722 eV
energy without entropy = -381.91440862 energy(sigma->0) = -381.92143435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11619
total energy-change (2. order) :-0.4530525E+01 (-0.7139417E-01)
number of electron 674.0000008 magnetization 44.8123671
augmentation part 201.2088844 magnetization 32.0839062
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 1.125702 electrons x Angstroem
Tr[quadrupol] -14384.058989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037073 eV
added-field ion interaction 86.580453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17038E+01 rms(broyden)= 0.17016E+01
rms(prec ) = 0.18826E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6330
1.7194 1.7194 0.9184 0.9184 0.7657 0.7657 0.3986 0.3986 0.1052 0.3206
0.2652 0.2447 0.2054 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1440.19567277
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404053.45575386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.62000750
PAW double counting = 61186.59435898 -59566.51476552
entropy T*S EENTRO = -0.01610181
eigenvalues EBANDS = -2688.56637091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.45547192 eV
energy without entropy = -386.43937011 energy(sigma->0) = -386.45010465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10491
total energy-change (2. order) : 0.1100489E+01 (-0.2090960E-01)
number of electron 674.0000008 magnetization 44.8531089
augmentation part 200.8426828 magnetization 32.5129513
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 1.071171 electrons x Angstroem
Tr[quadrupol] -14384.307351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033568 eV
added-field ion interaction 85.582364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12734E+01 rms(broyden)= 0.12723E+01
rms(prec ) = 0.14016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5911
1.7208 1.7208 0.9175 0.9175 0.7660 0.7660 0.3987 0.3987 0.3207 0.1052
0.2651 0.2448 0.2054 0.1170 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1439.20108840
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404061.80749294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.64204111
PAW double counting = 61149.01806692 -59528.34767935
entropy T*S EENTRO = -0.01516445
eigenvalues EBANDS = -2679.73332350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.35498287 eV
energy without entropy = -385.33981842 energy(sigma->0) = -385.34992806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10548
total energy-change (2. order) :-0.1925586E+00 (-0.3756012E-02)
number of electron 674.0000008 magnetization 44.6560152
augmentation part 200.8411296 magnetization 32.1941225
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.085106 electrons x Angstroem
Tr[quadrupol] -14383.895168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034447 eV
added-field ion interaction 80.220535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12744E+01 rms(broyden)= 0.12743E+01
rms(prec ) = 0.14039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5856
1.7752 1.7752 0.9023 0.9023 0.7829 0.7829 0.4476 0.4476 0.3239 0.2678
0.2451 0.1487 0.2053 0.1052 0.1496 0.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.83837999
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404060.33631998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.47275759
PAW double counting = 61150.71768046 -59530.08779320
entropy T*S EENTRO = -0.01525016
eigenvalues EBANDS = -2675.82447717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.54754152 eV
energy without entropy = -385.53229136 energy(sigma->0) = -385.54245813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10817
total energy-change (2. order) :-0.6214294E+00 (-0.5002240E-02)
number of electron 674.0000008 magnetization 43.5624614
augmentation part 200.7523108 magnetization 30.5664563
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.074370 electrons x Angstroem
Tr[quadrupol] -14383.518130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033769 eV
added-field ion interaction 76.221315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12087E+01 rms(broyden)= 0.12079E+01
rms(prec ) = 0.13372E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5911
1.8235 1.8235 0.8838 0.8838 0.8178 0.8178 0.5709 0.5709 0.1704 0.2925
0.2925 0.2558 0.2558 0.1052 0.2078 0.1648 0.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.83983831
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404059.80065509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.03929847
PAW double counting = 61129.33009902 -59508.47573888
entropy T*S EENTRO = -0.01402280
eigenvalues EBANDS = -2672.77527090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.16897094 eV
energy without entropy = -386.15494814 energy(sigma->0) = -386.16429667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12818
total energy-change (2. order) :-0.1940739E+01 (-0.2356094E-01)
number of electron 674.0000008 magnetization 41.4892078
augmentation part 200.7094397 magnetization 28.6189033
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.073788 electrons x Angstroem
Tr[quadrupol] -14383.543764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033732 eV
added-field ion interaction 72.976284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11713E+01 rms(broyden)= 0.11709E+01
rms(prec ) = 0.12882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6262
1.8336 1.8336 1.1010 1.1010 0.8776 0.8776 0.6790 0.6790 0.1795 0.3544
0.3544 0.3057 0.2666 0.2449 0.1052 0.2056 0.1609 0.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.59484400
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404068.63648626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.77229888
PAW double counting = 61067.29893270 -59445.50565370
entropy T*S EENTRO = -0.00658151
eigenvalues EBANDS = -2662.31454521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.10971015 eV
energy without entropy = -388.10312864 energy(sigma->0) = -388.10751631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14355
total energy-change (2. order) :-0.2556946E+01 (-0.5511346E-01)
number of electron 674.0000008 magnetization 37.3851418
augmentation part 200.6683933 magnetization 25.0505799
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.036388 electrons x Angstroem
Tr[quadrupol] -14384.522307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031423 eV
added-field ion interaction 70.434512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10537E+01 rms(broyden)= 0.10535E+01
rms(prec ) = 0.11540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6843
2.3173 2.3173 1.2790 1.2790 0.7737 0.7737 0.7326 0.6575 0.6575 0.1807
0.3520 0.3520 0.2791 0.2484 0.1052 0.2179 0.2041 0.1619 0.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.05538158
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404091.75174507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.84976123
PAW double counting = 60999.27114854 -59376.50244286
entropy T*S EENTRO = -0.01189255
eigenvalues EBANDS = -2638.26434780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.66665599 eV
energy without entropy = -390.65476344 energy(sigma->0) = -390.66269180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15335
total energy-change (2. order) :-0.4420702E+01 (-0.1476541E+00)
number of electron 674.0000008 magnetization 35.3833227
augmentation part 200.6198173 magnetization 24.3284921
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.020166 electrons x Angstroem
Tr[quadrupol] -14384.725504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030447 eV
added-field ion interaction 63.244401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94094E+00 rms(broyden)= 0.94084E+00
rms(prec ) = 0.10449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7217
3.3746 2.1302 1.3275 1.3275 0.8048 0.8048 0.6755 0.6755 0.5724 0.5724
0.1810 0.3381 0.3381 0.2730 0.2499 0.1052 0.2093 0.2002 0.1630 0.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.86624654
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404107.12960580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.42072808
PAW double counting = 60939.06402341 -59315.75363782
entropy T*S EENTRO = -0.01563840
eigenvalues EBANDS = -2617.22695461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.08735766 eV
energy without entropy = -395.07171926 energy(sigma->0) = -395.08214486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14371
total energy-change (2. order) :-0.2223771E+01 (-0.5408943E-01)
number of electron 674.0000008 magnetization 33.3118348
augmentation part 200.5157090 magnetization 22.5256950
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 1.055393 electrons x Angstroem
Tr[quadrupol] -14383.718891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032586 eV
added-field ion interaction 59.130451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94219E+00 rms(broyden)= 0.94216E+00
rms(prec ) = 0.10271E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7489
4.0366 2.0986 1.3419 1.3419 0.8956 0.8956 0.7015 0.7015 0.5790 0.5790
0.1811 0.3810 0.3604 0.3221 0.2727 0.2505 0.1052 0.2078 0.1992 0.1632
0.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.75015671
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404094.45059705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.84153492
PAW double counting = 60939.21819737 -59316.16851250
entropy T*S EENTRO = -0.00833346
eigenvalues EBANDS = -2626.18105552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.31112859 eV
energy without entropy = -397.30279514 energy(sigma->0) = -397.30835077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14222
total energy-change (2. order) :-0.2419051E+01 (-0.5980171E-01)
number of electron 674.0000008 magnetization 31.6209208
augmentation part 200.3054361 magnetization 21.4249778
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.948792 electrons x Angstroem
Tr[quadrupol] -14384.546661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026336 eV
added-field ion interaction 53.157952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74763E+00 rms(broyden)= 0.74723E+00
rms(prec ) = 0.80195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7494
4.2883 2.1072 1.3301 1.3301 0.9686 0.9686 0.7035 0.7035 0.6506 0.5150
0.5150 0.1811 0.3428 0.3428 0.1052 0.2741 0.2510 0.2279 0.2074 0.1989
0.1629 0.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.78390805
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404109.51769157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.80445723
PAW double counting = 60945.63455249 -59322.65640072
entropy T*S EENTRO = -0.00966700
eigenvalues EBANDS = -2605.45681943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.73018001 eV
energy without entropy = -399.72051302 energy(sigma->0) = -399.72695768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13729
total energy-change (2. order) :-0.2197556E+01 (-0.3685934E-01)
number of electron 674.0000008 magnetization 29.7387754
augmentation part 200.2110154 magnetization 20.0305741
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.853690 electrons x Angstroem
Tr[quadrupol] -14386.873614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021321 eV
added-field ion interaction 78.394851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61834E+00 rms(broyden)= 0.61802E+00
rms(prec ) = 0.64988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7439
4.3671 2.1183 1.3534 1.3534 1.0322 1.0322 0.7009 0.7009 0.6841 0.5517
0.5517 0.1811 0.3504 0.3504 0.1052 0.2795 0.2599 0.2451 0.2079 0.2079
0.2016 0.1632 0.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.02582290
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404117.83205484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.89626411
PAW double counting = 60940.70262354 -59317.71678003
entropy T*S EENTRO = -0.01534514
eigenvalues EBANDS = -2622.67574738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.92773591 eV
energy without entropy = -401.91239077 energy(sigma->0) = -401.92262086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13762
total energy-change (2. order) :-0.2486310E+01 (-0.4240196E-01)
number of electron 674.0000008 magnetization 27.1008611
augmentation part 200.3715169 magnetization 17.7078055
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.813454 electrons x Angstroem
Tr[quadrupol] -14385.995367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019359 eV
added-field ion interaction 55.283573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76376E+00 rms(broyden)= 0.76303E+00
rms(prec ) = 0.82251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7971
4.8829 2.0265 1.6913 1.6913 1.1040 1.1040 0.7512 0.7512 0.6455 0.6455
0.6562 0.1811 0.4155 0.4155 0.3306 0.3306 0.2731 0.2505 0.1052 0.2085
0.2003 0.1943 0.1631 0.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.91650658
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404108.36215295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.88581740
PAW double counting = 60928.97551050 -59306.07182001
entropy T*S EENTRO = -0.01857707
eigenvalues EBANDS = -2609.42681118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.41404579 eV
energy without entropy = -404.39546872 energy(sigma->0) = -404.40785344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14592
total energy-change (2. order) :-0.1996639E+01 (-0.6612245E-01)
number of electron 674.0000008 magnetization 23.6872043
augmentation part 200.4881513 magnetization 15.0045730
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.749741 electrons x Angstroem
Tr[quadrupol] -14387.691834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016445 eV
added-field ion interaction 68.849189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83224E+00 rms(broyden)= 0.83177E+00
rms(prec ) = 0.90869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8395
5.9187 1.9679 1.8042 1.8042 1.1659 1.1659 0.8173 0.8173 0.6840 0.6840
0.5496 0.4910 0.4910 0.1811 0.3334 0.3334 0.1052 0.2755 0.2755 0.2498
0.1119 0.1631 0.2079 0.2000 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.48503630
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404104.87137777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.14872749
PAW double counting = 60971.48625841 -59349.18883010
entropy T*S EENTRO = -0.02233723
eigenvalues EBANDS = -2626.13564310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.41068506 eV
energy without entropy = -406.38834783 energy(sigma->0) = -406.40323932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14188
total energy-change (2. order) :-0.1251355E+01 (-0.5255549E-01)
number of electron 674.0000008 magnetization 21.8084714
augmentation part 200.3020140 magnetization 14.8313765
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.570870 electrons x Angstroem
Tr[quadrupol] -14389.505559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009534 eV
added-field ion interaction 55.829844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61041E+00 rms(broyden)= 0.60997E+00
rms(prec ) = 0.64904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8647
6.8604 1.9431 1.8196 1.8196 1.2071 1.2071 0.8707 0.8707 0.6936 0.6936
0.5778 0.5040 0.5040 0.1811 0.3462 0.3462 0.1052 0.2911 0.2587 0.2553
0.2553 0.1119 0.1631 0.2075 0.2006 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.47260267
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404134.20995215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.70121702
PAW double counting = 60990.77945595 -59368.49725141
entropy T*S EENTRO = -0.03256293
eigenvalues EBANDS = -2583.56303031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.66204023 eV
energy without entropy = -407.62947729 energy(sigma->0) = -407.65118592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12117
total energy-change (2. order) :-0.8818855E+00 (-0.1111546E-01)
number of electron 674.0000008 magnetization 21.8671236
augmentation part 200.2195825 magnetization 15.8979096
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.490572 electrons x Angstroem
Tr[quadrupol] -14390.234688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007041 eV
added-field ion interaction 49.440629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61449E+00 rms(broyden)= 0.61441E+00
rms(prec ) = 0.64222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8373
6.8382 1.9442 1.8191 1.8191 1.2076 1.2076 0.8713 0.8713 0.6952 0.6952
0.5767 0.5124 0.5124 0.1811 0.3478 0.3478 0.1052 0.3025 0.2680 0.2521
0.2521 0.1119 0.1631 0.2075 0.2002 0.1898 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.08588126
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404147.05571101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.77107113
PAW double counting = 60977.15349255 -59354.71020754
entropy T*S EENTRO = -0.03416169
eigenvalues EBANDS = -2564.44177136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.54392571 eV
energy without entropy = -408.50976402 energy(sigma->0) = -408.53253848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10537
total energy-change (2. order) :-0.1156737E+00 (-0.4765194E-03)
number of electron 674.0000008 magnetization 22.4434409
augmentation part 200.2141391 magnetization 16.4581015
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.492869 electrons x Angstroem
Tr[quadrupol] -14390.219947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007107 eV
added-field ion interaction 49.672090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60980E+00 rms(broyden)= 0.60980E+00
rms(prec ) = 0.63636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8231
6.8444 1.9488 1.8098 1.8098 1.2180 1.2180 0.8758 0.8758 0.6984 0.6984
0.3722 0.5713 0.5175 0.5175 0.1811 0.3486 0.3486 0.3058 0.2659 0.2578
0.2518 0.1052 0.2076 0.2003 0.1901 0.1631 0.1119 0.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.31727584
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404146.83012284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.66004689
PAW double counting = 60977.64472752 -59355.20935074
entropy T*S EENTRO = -0.03439022
eigenvalues EBANDS = -2564.89526676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.65959937 eV
energy without entropy = -408.62520915 energy(sigma->0) = -408.64813597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) : 0.4201880E-01 (-0.1587869E-02)
number of electron 674.0000008 magnetization 23.5064908
augmentation part 200.2318612 magnetization 17.1257051
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.517371 electrons x Angstroem
Tr[quadrupol] -14390.067892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007831 eV
added-field ion interaction 52.141397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59437E+00 rms(broyden)= 0.59430E+00
rms(prec ) = 0.62191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8531
6.9274 1.9467 1.7916 1.7916 1.3915 1.2469 1.2469 0.9008 0.9008 0.6971
0.6971 0.1811 0.5532 0.4838 0.4838 0.4343 0.4343 0.3354 0.3354 0.1052
0.2730 0.2567 0.2493 0.1119 0.1631 0.2075 0.2020 0.2020 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.78585813
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404143.74987551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78013018
PAW double counting = 60970.45262263 -59347.90511338
entropy T*S EENTRO = -0.03315605
eigenvalues EBANDS = -2570.63552753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.61758058 eV
energy without entropy = -408.58442453 energy(sigma->0) = -408.60652856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12516
total energy-change (2. order) : 0.8211456E-01 (-0.3826132E-02)
number of electron 674.0000008 magnetization 25.1315764
augmentation part 200.2699761 magnetization 18.0456909
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.567096 electrons x Angstroem
Tr[quadrupol] -14389.940170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009409 eV
added-field ion interaction 58.844775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59777E+00 rms(broyden)= 0.59765E+00
rms(prec ) = 0.63724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8804
6.9759 2.4707 1.8954 1.8006 1.8006 1.2591 1.2591 0.9265 0.9265 0.6900
0.6900 0.5807 0.5480 0.5480 0.4649 0.4649 0.1811 0.3417 0.3417 0.1052
0.3049 0.2697 0.2502 0.2552 0.1119 0.1631 0.2075 0.1992 0.1908 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.48765944
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404139.63951516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01295121
PAW double counting = 60965.93756845 -59343.29623823
entropy T*S EENTRO = -0.02867734
eigenvalues EBANDS = -2581.69669531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.53546602 eV
energy without entropy = -408.50678868 energy(sigma->0) = -408.52590690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13295
total energy-change (2. order) : 0.2101153E+00 (-0.5907590E-02)
number of electron 674.0000008 magnetization 25.9289804
augmentation part 200.2362043 magnetization 18.0823498
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.609407 electrons x Angstroem
Tr[quadrupol] -14389.730447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010865 eV
added-field ion interaction 63.235260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55961E+00 rms(broyden)= 0.55917E+00
rms(prec ) = 0.59301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8711
6.8753 2.9674 1.8836 1.7936 1.7936 1.2590 1.2590 0.9277 0.9277 0.6828
0.6828 0.5785 0.5785 0.5849 0.4664 0.4664 0.1811 0.3429 0.3429 0.1052
0.3056 0.2673 0.2502 0.2591 0.1119 0.2076 0.1996 0.1920 0.1846 0.1630
0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.87668758
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404137.21691366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.36699089
PAW double counting = 60978.75783365 -59356.22018177
entropy T*S EENTRO = -0.02017642
eigenvalues EBANDS = -2588.55707193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.32535073 eV
energy without entropy = -408.30517431 energy(sigma->0) = -408.31862525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11514
total energy-change (2. order) : 0.3182928E-03 (-0.1509083E-02)
number of electron 674.0000008 magnetization 25.7925767
augmentation part 200.2483708 magnetization 17.5449589
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.632051 electrons x Angstroem
Tr[quadrupol] -14389.528703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011687 eV
added-field ion interaction 65.584819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54933E+00 rms(broyden)= 0.54928E+00
rms(prec ) = 0.58420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8459
6.8635 3.0220 1.8824 1.7927 1.7927 1.2587 1.2587 0.9272 0.9272 0.6819
0.6819 0.5777 0.5777 0.5849 0.4659 0.4659 0.1811 0.3428 0.3428 0.3050
0.1052 0.2675 0.2502 0.2587 0.1631 0.2075 0.1995 0.1916 0.1872 0.1119
0.0804 0.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.22542420
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404133.84681938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.43829775
PAW double counting = 60981.19000365 -59358.71009801
entropy T*S EENTRO = -0.01617918
eigenvalues EBANDS = -2594.29314239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.32503243 eV
energy without entropy = -408.30885325 energy(sigma->0) = -408.31963937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10360
total energy-change (2. order) :-0.3930076E-01 (-0.1209073E-03)
number of electron 674.0000008 magnetization 24.9424900
augmentation part 200.2461117 magnetization 16.7590624
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.628112 electrons x Angstroem
Tr[quadrupol] -14389.573551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011542 eV
added-field ion interaction 65.176152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55080E+00 rms(broyden)= 0.55080E+00
rms(prec ) = 0.58591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8365
6.9474 2.5950 1.8859 1.8039 1.8039 1.2586 1.2586 0.9308 0.9308 0.5022
0.6811 0.6811 0.6017 0.6017 0.5847 0.1811 0.4708 0.4708 0.3426 0.3426
0.1052 0.3015 0.2503 0.2635 0.2635 0.2407 0.2407 0.1119 0.1631 0.2075
0.1994 0.1905 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.81690232
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404134.52158125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.38797842
PAW double counting = 60980.94373474 -59358.45045669
entropy T*S EENTRO = -0.01671930
eigenvalues EBANDS = -2593.21167236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.36433320 eV
energy without entropy = -408.34761390 energy(sigma->0) = -408.35876010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12408
total energy-change (2. order) :-0.1104083E+00 (-0.1280655E-02)
number of electron 674.0000008 magnetization 23.8720056
augmentation part 200.2623480 magnetization 16.0445080
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.604894 electrons x Angstroem
Tr[quadrupol] -14389.791657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010705 eV
added-field ion interaction 62.766900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56941E+00 rms(broyden)= 0.56937E+00
rms(prec ) = 0.60853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8907
7.2476 2.2323 2.2323 1.8912 1.8912 1.8040 1.2486 1.2486 0.9727 0.9727
0.7556 0.7556 0.6807 0.6807 0.1811 0.5742 0.5116 0.5116 0.3907 0.3907
0.1052 0.3397 0.3397 0.2936 0.1119 0.2697 0.2504 0.2546 0.1631 0.2075
0.1992 0.1908 0.1908 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.40848836
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404137.09638626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.21446500
PAW double counting = 60980.98410793 -59358.47044017
entropy T*S EENTRO = -0.02041412
eigenvalues EBANDS = -2588.18204316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.47474148 eV
energy without entropy = -408.45432736 energy(sigma->0) = -408.46793677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14399
total energy-change (2. order) :-0.7921706E-01 (-0.3333626E-02)
number of electron 674.0000008 magnetization 22.2789830
augmentation part 200.3243563 magnetization 14.8561207
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.573723 electrons x Angstroem
Tr[quadrupol] -14389.988291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009630 eV
added-field ion interaction 59.532440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61514E+00 rms(broyden)= 0.61492E+00
rms(prec ) = 0.66154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9413
7.6886 2.9850 2.9850 1.9337 1.9337 1.7286 1.2720 1.2720 1.0281 1.0281
0.7941 0.7941 0.7005 0.7005 0.5657 0.5431 0.5431 0.1811 0.4241 0.4241
0.1052 0.3473 0.3473 0.3164 0.1119 0.2753 0.2678 0.2494 0.2542 0.1631
0.2074 0.1989 0.1955 0.1903 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.17510303
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404137.49173802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99530592
PAW double counting = 60994.07263004 -59371.74436009
entropy T*S EENTRO = -0.02610617
eigenvalues EBANDS = -2584.22227419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.55395853 eV
energy without entropy = -408.52785236 energy(sigma->0) = -408.54525648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15750
total energy-change (2. order) : 0.1357626E+00 (-0.7426135E-02)
number of electron 674.0000008 magnetization 21.6699104
augmentation part 200.3275433 magnetization 15.1780129
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.507749 electrons x Angstroem
Tr[quadrupol] -14390.596167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007542 eV
added-field ion interaction 52.686643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68113E+00 rms(broyden)= 0.68103E+00
rms(prec ) = 0.72532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8945
7.5889 2.5031 2.5031 1.9436 1.9436 1.6928 1.2603 1.2603 1.0235 1.0235
0.7832 0.7832 0.7015 0.7015 0.3818 0.5476 0.5476 0.5740 0.1811 0.4181
0.4181 0.1052 0.3475 0.3475 0.3176 0.1119 0.2752 0.2685 0.2496 0.2537
0.1631 0.2074 0.1990 0.1902 0.1902 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.33139314
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404147.62157197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.87146045
PAW double counting = 61012.13749969 -59389.89710938
entropy T*S EENTRO = -0.03021332
eigenvalues EBANDS = -2566.89713547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.41819592 eV
energy without entropy = -408.38798260 energy(sigma->0) = -408.40812481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12454
total energy-change (2. order) : 0.7083116E-01 (-0.1007569E-02)
number of electron 674.0000008 magnetization 22.1742959
augmentation part 200.3534628 magnetization 15.9875397
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.488749 electrons x Angstroem
Tr[quadrupol] -14390.812199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006988 eV
added-field ion interaction 50.715123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71556E+00 rms(broyden)= 0.71548E+00
rms(prec ) = 0.76681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8899
7.5498 2.6672 1.9467 1.9467 1.5856 1.5856 1.6648 1.2616 1.2616 1.0339
1.0339 0.7923 0.7923 0.7069 0.7069 0.5779 0.5524 0.5524 0.1811 0.4304
0.4304 0.1052 0.3505 0.3505 0.3201 0.1119 0.2838 0.2689 0.2562 0.2493
0.1631 0.2297 0.2074 0.1991 0.1901 0.1901 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.36042682
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404151.07745247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.88490408
PAW double counting = 61012.07121441 -59389.77416755
entropy T*S EENTRO = -0.03035686
eigenvalues EBANDS = -2561.46941412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.34736476 eV
energy without entropy = -408.31700790 energy(sigma->0) = -408.33724580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11405
total energy-change (2. order) : 0.2733709E-01 (-0.6356200E-03)
number of electron 674.0000008 magnetization 22.6296280
augmentation part 200.3246659 magnetization 16.2041760
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.501287 electrons x Angstroem
Tr[quadrupol] -14390.646633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007352 eV
added-field ion interaction 52.016106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68439E+00 rms(broyden)= 0.68435E+00
rms(prec ) = 0.72829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9014
7.5209 3.7293 1.9499 1.9499 1.5846 1.5846 1.6617 1.2687 1.2687 1.0401
1.0401 0.8034 0.8034 0.7087 0.7087 0.5786 0.5499 0.5499 0.1811 0.4403
0.4403 0.3508 0.3508 0.1052 0.3203 0.1119 0.2816 0.2682 0.2562 0.2493
0.2250 0.2250 0.1631 0.2074 0.1903 0.1903 0.1988 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.66104708
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404148.53014789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.95521807
PAW double counting = 61011.33034822 -59389.09730030
entropy T*S EENTRO = -0.03020427
eigenvalues EBANDS = -2565.29646951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.32002767 eV
energy without entropy = -408.28982339 energy(sigma->0) = -408.30995957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11747
total energy-change (2. order) :-0.3292364E-01 (-0.7686685E-03)
number of electron 674.0000008 magnetization 24.0735937
augmentation part 200.3178310 magnetization 17.3721988
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.512231 electrons x Angstroem
Tr[quadrupol] -14390.513388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007676 eV
added-field ion interaction 53.151776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66352E+00 rms(broyden)= 0.66348E+00
rms(prec ) = 0.70463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0094
7.7557 7.2823 1.9876 1.9876 1.6509 1.6509 1.7424 1.3017 1.3017 1.0473
1.0473 0.8874 0.8874 0.7034 0.7034 0.6192 0.6192 0.1811 0.5653 0.5243
0.5243 0.4005 0.4005 0.1052 0.3448 0.3448 0.3165 0.1119 0.2718 0.2678
0.2500 0.2528 0.1631 0.2074 0.1990 0.1943 0.1902 0.1902 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.79639222
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404145.51823405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96150893
PAW double counting = 61008.69591329 -59386.52188574
entropy T*S EENTRO = -0.02922563
eigenvalues EBANDS = -2569.42490127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.35295131 eV
energy without entropy = -408.32372568 energy(sigma->0) = -408.34320943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16324
total energy-change (2. order) :-0.1353487E+00 (-0.9398182E-02)
number of electron 674.0000008 magnetization 26.9026635
augmentation part 200.3497730 magnetization 19.1173720
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.550855 electrons x Angstroem
Tr[quadrupol] -14390.072305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008877 eV
added-field ion interaction 57.159601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65171E+00 rms(broyden)= 0.65165E+00
rms(prec ) = 0.70002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1193
11.4410 8.3991 2.0477 2.0477 1.7617 1.5374 1.5374 1.1859 1.1859 1.1694
1.1694 0.9610 0.9610 0.7162 0.7162 0.6595 0.6595 0.5890 0.5563 0.5563
0.1811 0.4064 0.4064 0.1052 0.3596 0.3426 0.3350 0.3094 0.1119 0.2707
0.2664 0.2508 0.2508 0.1631 0.2074 0.1990 0.1936 0.1902 0.1902 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.80301588
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404133.03330709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08951529
PAW double counting = 60992.69836028 -59370.59503462
entropy T*S EENTRO = -0.02276067
eigenvalues EBANDS = -2586.11557005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.48830005 eV
energy without entropy = -408.46553937 energy(sigma->0) = -408.48071315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17460
total energy-change (2. order) :-0.1369813E+00 (-0.2603247E-01)
number of electron 674.0000008 magnetization 27.7382949
augmentation part 200.5999729 magnetization 19.2782085
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.608967 electrons x Angstroem
Tr[quadrupol] -14389.237786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010849 eV
added-field ion interaction 61.372642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10863E+01 rms(broyden)= 0.10842E+01
rms(prec ) = 0.11854E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1140
12.3351 8.2841 2.0574 2.0574 1.7341 1.5221 1.5221 1.1911 1.1911 1.1920
1.1920 0.9689 0.9689 0.7191 0.7191 0.6627 0.6627 0.5761 0.5631 0.5631
0.1811 0.4045 0.4045 0.1052 0.3666 0.3379 0.3379 0.3100 0.1119 0.2707
0.2667 0.2508 0.2508 0.1631 0.2074 0.1990 0.1936 0.1902 0.1902 0.0723
0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.01408495
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404112.63334143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67412242
PAW double counting = 60974.72556888 -59352.63704901
entropy T*S EENTRO = -0.01481806
eigenvalues EBANDS = -2611.44133007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.62528138 eV
energy without entropy = -408.61046332 energy(sigma->0) = -408.62034203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13691
total energy-change (2. order) : 0.2281021E+00 (-0.1935152E-02)
number of electron 674.0000008 magnetization 26.1347613
augmentation part 200.6226368 magnetization 17.6111862
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.613760 electrons x Angstroem
Tr[quadrupol] -14388.991524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011021 eV
added-field ion interaction 60.024428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11478E+01 rms(broyden)= 0.11476E+01
rms(prec ) = 0.12511E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0626
10.2259 8.8498 2.0156 2.0156 1.7839 1.5355 1.5355 1.1895 1.1895 1.1591
1.1591 0.9596 0.9596 0.7214 0.7214 0.6587 0.6587 0.4197 0.6037 0.5588
0.5588 0.1811 0.4011 0.4011 0.3745 0.1052 0.3407 0.3407 0.3168 0.1119
0.2694 0.2694 0.2507 0.2507 0.1631 0.2074 0.2144 0.1990 0.1941 0.1901
0.1901 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.66569966
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404110.11836342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.12536694
PAW double counting = 60976.91698307 -59354.84826141
entropy T*S EENTRO = -0.00977335
eigenvalues EBANDS = -2612.81631172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.39717929 eV
energy without entropy = -408.38740594 energy(sigma->0) = -408.39392151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14538
total energy-change (2. order) : 0.9965548E-01 (-0.4799806E-02)
number of electron 674.0000008 magnetization 26.1172608
augmentation part 200.3674002 magnetization 17.1213906
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.576299 electrons x Angstroem
Tr[quadrupol] -14389.201887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009716 eV
added-field ion interaction 56.360834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74671E+00 rms(broyden)= 0.74459E+00
rms(prec ) = 0.79431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0661
10.8563 8.9637 1.9966 1.9966 1.7960 1.5134 1.5134 1.1598 1.1598 1.1850
1.1850 0.9656 0.9656 0.6129 0.7235 0.7235 0.6735 0.6735 0.5823 0.5640
0.5640 0.1811 0.4128 0.4128 0.1052 0.3593 0.3593 0.3202 0.3202 0.1119
0.2637 0.2637 0.2682 0.2682 0.2504 0.2504 0.1631 0.2074 0.1990 0.1938
0.1902 0.1902 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.00340992
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404117.12642026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.75803214
PAW double counting = 60974.42199869 -59352.36403337
entropy T*S EENTRO = -0.01035859
eigenvalues EBANDS = -2601.66763328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.29752381 eV
energy without entropy = -408.28716522 energy(sigma->0) = -408.29407095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12910
total energy-change (2. order) :-0.4352152E+00 (-0.1733251E-02)
number of electron 674.0000008 magnetization 24.4117519
augmentation part 200.4069411 magnetization 15.5439957
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.580161 electrons x Angstroem
Tr[quadrupol] -14389.192420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009847 eV
added-field ion interaction 56.738502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77602E+00 rms(broyden)= 0.77600E+00
rms(prec ) = 0.83457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0615
9.2847 10.1014 1.9710 1.9710 1.8083 1.5165 1.5165 1.1618 1.1829 1.1829
1.1392 1.1392 0.9589 0.9589 0.7187 0.7187 0.6977 0.6977 0.5975 0.5975
0.5642 0.5468 0.5468 0.1811 0.3984 0.3984 0.1052 0.3509 0.3509 0.3172
0.3172 0.1119 0.2711 0.2678 0.2501 0.2522 0.2351 0.1631 0.2074 0.1990
0.1938 0.1901 0.1901 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.38094744
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404115.24382756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.41006354
PAW double counting = 60968.28253140 -59346.18166587
entropy T*S EENTRO = -0.01226704
eigenvalues EBANDS = -2604.05600182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.73273897 eV
energy without entropy = -408.72047193 energy(sigma->0) = -408.72864996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15736
total energy-change (2. order) :-0.1281102E+00 (-0.6125399E-02)
number of electron 674.0000008 magnetization 21.8703286
augmentation part 200.2911506 magnetization 13.5511891
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.538083 electrons x Angstroem
Tr[quadrupol] -14389.591600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008470 eV
added-field ion interaction 52.623343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59255E+00 rms(broyden)= 0.59211E+00
rms(prec ) = 0.62730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9275
6.7119 6.6944 2.1122 1.9642 1.4365 1.4365 1.4625 1.2454 1.2454 0.9771
0.9771 0.8941 0.8941 0.1856 0.6739 0.6739 0.6380 0.6380 0.5315 0.5315
0.4557 0.4176 0.4176 0.3617 0.1252 0.1561 0.1561 0.3047 0.3047 0.2771
0.2771 0.2634 0.2583 0.2421 0.1754 0.2073 0.1901 0.1901 0.1985 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.26716499
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404120.73762941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.11856104
PAW double counting = 60956.29933879 -59334.13354460
entropy T*S EENTRO = -0.01090323
eigenvalues EBANDS = -2594.35131765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.86084914 eV
energy without entropy = -408.84994591 energy(sigma->0) = -408.85721473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17485
total energy-change (2. order) : 0.3975153E+00 (-0.2971208E-01)
number of electron 674.0000008 magnetization 16.2784019
augmentation part 200.5298307 magnetization 10.0944330
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.484410 electrons x Angstroem
Tr[quadrupol] -14390.175206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006865 eV
added-field ion interaction 44.483693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95254E+00 rms(broyden)= 0.95060E+00
rms(prec ) = 0.10344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9355
8.4414 3.8360 3.8360 1.8920 1.4702 1.4702 1.5299 1.3501 1.3501 0.9199
0.9199 0.9018 0.9018 0.1850 0.7040 0.7040 0.6234 0.6234 0.5700 0.5700
0.4476 0.4476 0.4481 0.3828 0.1151 0.1539 0.1539 0.3332 0.3205 0.2918
0.2692 0.2685 0.2685 0.2569 0.2415 0.1758 0.2073 0.1997 0.1902 0.1902
0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.12912062
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404113.75975012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.21575442
PAW double counting = 60941.90260263 -59320.13089394
entropy T*S EENTRO = -0.01539404
eigenvalues EBANDS = -2592.49225429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.46333379 eV
energy without entropy = -408.44793975 energy(sigma->0) = -408.45820244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17313
total energy-change (2. order) : 0.3437082E+00 (-0.2758198E-01)
number of electron 674.0000008 magnetization 15.1994018
augmentation part 200.1860023 magnetization 11.4401960
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.377294 electrons x Angstroem
Tr[quadrupol] -14390.910238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004165 eV
added-field ion interaction 33.521457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62855E+00 rms(broyden)= 0.62559E+00
rms(prec ) = 0.63751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9229
8.6918 3.8525 3.8525 1.8810 1.4828 1.4828 1.5261 1.3703 1.3703 0.8574
0.8574 0.9102 0.9102 0.7093 0.7093 0.6416 0.6416 0.1848 0.5755 0.5755
0.4466 0.4466 0.4418 0.3826 0.0860 0.1588 0.1588 0.3337 0.3208 0.3001
0.2679 0.2649 0.2649 0.2560 0.1771 0.1771 0.2153 0.2085 0.1922 0.1922
0.1896 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.16958506
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404124.25674782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.95145179
PAW double counting = 60922.12522853 -59300.40609634
entropy T*S EENTRO = -0.01581764
eigenvalues EBANDS = -2570.37471010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.11962558 eV
energy without entropy = -408.10380794 energy(sigma->0) = -408.11435303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13409
total energy-change (2. order) :-0.8810805E+00 (-0.1600114E-02)
number of electron 674.0000008 magnetization 13.5812163
augmentation part 200.2373787 magnetization 10.1190340
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.368655 electrons x Angstroem
Tr[quadrupol] -14390.937066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003976 eV
added-field ion interaction 32.753846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64246E+00 rms(broyden)= 0.64210E+00
rms(prec ) = 0.66350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9159
9.0916 3.7724 3.7724 1.8832 1.4934 1.4934 1.5319 1.3682 1.3682 0.8009
0.8009 0.9044 0.9044 0.1843 0.6959 0.6959 0.6412 0.6412 0.3336 0.3336
0.5768 0.5768 0.4473 0.4473 0.4423 0.1000 0.3752 0.1553 0.1553 0.3292
0.3158 0.3024 0.2675 0.2675 0.2670 0.2551 0.2364 0.1756 0.2073 0.1997
0.1902 0.1902 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.40216253
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404123.32766246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04032414
PAW double counting = 60911.53423087 -59289.86327502
entropy T*S EENTRO = -0.01071236
eigenvalues EBANDS = -2570.46325472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.00070608 eV
energy without entropy = -408.98999372 energy(sigma->0) = -408.99713529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14355
total energy-change (2. order) :-0.2382914E-01 (-0.2695668E-02)
number of electron 674.0000008 magnetization 13.6927912
augmentation part 200.2086486 magnetization 10.9063897
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.334311 electrons x Angstroem
Tr[quadrupol] -14391.138827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003270 eV
added-field ion interaction 28.705075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62943E+00 rms(broyden)= 0.62937E+00
rms(prec ) = 0.64651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9112
9.2394 3.8385 3.8385 1.4804 1.4804 1.8840 1.3787 1.3787 1.5339 0.8603
0.8603 0.9034 0.9034 0.2015 0.2015 0.6980 0.6980 0.6486 0.6486 0.5686
0.5686 0.3852 0.3852 0.4559 0.4559 0.4430 0.3614 0.1060 0.1479 0.1479
0.3299 0.3065 0.3065 0.2688 0.2688 0.2639 0.2550 0.2374 0.1756 0.2073
0.1997 0.1901 0.1901 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.35409771
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404127.99053632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90358569
PAW double counting = 60908.41798159 -59286.73919810
entropy T*S EENTRO = 0.00039466
eigenvalues EBANDS = -2561.65834139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.02453523 eV
energy without entropy = -409.02492988 energy(sigma->0) = -409.02466678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11291
total energy-change (2. order) : 0.8793804E-01 (-0.5043161E-03)
number of electron 674.0000008 magnetization 13.2366727
augmentation part 200.2054124 magnetization 10.3809299
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.332808 electrons x Angstroem
Tr[quadrupol] -14391.111503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003240 eV
added-field ion interaction 27.582997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63415E+00 rms(broyden)= 0.63414E+00
rms(prec ) = 0.64995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8688
7.5932 4.1012 1.3770 1.8439 1.8439 1.9311 1.1398 1.1398 1.2273 1.2273
0.7370 0.7370 0.1847 0.7113 0.7113 0.7077 0.6001 0.6001 0.5647 0.4887
0.4887 0.3992 0.3992 0.2727 0.2727 0.0858 0.3400 0.3400 0.3019 0.2686
0.2686 0.2628 0.2437 0.2244 0.1711 0.1756 0.1945 0.1945 0.1899 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.23204904
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404126.75250233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01638971
PAW double counting = 60908.24360886 -59286.57218461
entropy T*S EENTRO = -0.00012888
eigenvalues EBANDS = -2561.79130989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.93659718 eV
energy without entropy = -408.93646830 energy(sigma->0) = -408.93655422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13213
total energy-change (2. order) :-0.2113643E-01 (-0.1409442E-02)
number of electron 674.0000008 magnetization 11.7685481
augmentation part 200.1315236 magnetization 9.3595031
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.318856 electrons x Angstroem
Tr[quadrupol] -14391.006229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002974 eV
added-field ion interaction 27.378047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64547E+00 rms(broyden)= 0.64532E+00
rms(prec ) = 0.65070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8814
7.5946 3.4879 3.4879 1.9275 1.7272 1.7272 1.1307 1.1307 1.2362 1.2362
0.7143 0.7143 0.7129 0.7129 0.1747 0.7140 0.5990 0.5990 0.5677 0.4848
0.4848 0.4183 0.4183 0.2985 0.2985 0.0828 0.0828 0.3410 0.3410 0.3025
0.2684 0.2684 0.2628 0.2436 0.2274 0.1726 0.1756 0.1941 0.1941 0.1901
0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.02736478
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404129.14382278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90792383
PAW double counting = 60907.16891869 -59285.58094852
entropy T*S EENTRO = 0.00532469
eigenvalues EBANDS = -2559.02997523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.95773361 eV
energy without entropy = -408.96305829 energy(sigma->0) = -408.95950850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14005
total energy-change (2. order) : 0.4530265E-01 (-0.2061318E-02)
number of electron 674.0000008 magnetization 10.7189324
augmentation part 200.1349063 magnetization 8.6552736
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.295959 electrons x Angstroem
Tr[quadrupol] -14391.093900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002563 eV
added-field ion interaction 25.412061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62547E+00 rms(broyden)= 0.62544E+00
rms(prec ) = 0.63178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9017
7.8470 4.0668 4.0668 1.9353 1.6693 1.6693 1.1460 1.1460 1.2431 1.2431
0.6531 0.6531 0.1776 0.7104 0.7104 0.7160 0.5977 0.5977 0.4103 0.4103
0.5590 0.4956 0.4956 0.4078 0.4078 0.0845 0.1642 0.1642 0.3411 0.3411
0.3011 0.2727 0.2649 0.2649 0.2450 0.2161 0.2161 0.2131 0.1757 0.1906
0.1906 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.06179134
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404133.49114356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84311222
PAW double counting = 60897.41938115 -59275.88918016
entropy T*S EENTRO = 0.01269002
eigenvalues EBANDS = -2552.55656292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.91243096 eV
energy without entropy = -408.92512098 energy(sigma->0) = -408.91666096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13221
total energy-change (2. order) :-0.9984678E-02 (-0.1691392E-02)
number of electron 674.0000008 magnetization 9.8133089
augmentation part 200.1818015 magnetization 7.7105838
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.278115 electrons x Angstroem
Tr[quadrupol] -14391.276422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002263 eV
added-field ion interaction 24.709638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59364E+00 rms(broyden)= 0.59334E+00
rms(prec ) = 0.60686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9161
7.9901 4.1881 4.1881 1.9375 1.6152 1.6152 1.0973 1.0973 1.2341 1.2341
0.8277 0.8277 0.6636 0.6636 0.1916 0.7124 0.7124 0.7065 0.5976 0.5814
0.5814 0.4943 0.4943 0.4231 0.4231 0.3446 0.3446 0.0857 0.3482 0.3261
0.1677 0.1677 0.2950 0.2731 0.2666 0.2568 0.2394 0.2290 0.1756 0.2006
0.1905 0.1905 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.35966784
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404138.63006610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74903229
PAW double counting = 60893.25130403 -59271.74193755
entropy T*S EENTRO = 0.01454299
eigenvalues EBANDS = -2546.61244008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.92241563 eV
energy without entropy = -408.93695862 energy(sigma->0) = -408.92726330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16517
total energy-change (2. order) : 0.7052673E-01 (-0.1203131E-01)
number of electron 674.0000008 magnetization 10.1144055
augmentation part 200.2317524 magnetization 7.8870750
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.211257 electrons x Angstroem
Tr[quadrupol] -14391.872095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001306 eV
added-field ion interaction 18.769526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58756E+00 rms(broyden)= 0.58679E+00
rms(prec ) = 0.61120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9570
8.0066 5.1132 5.1132 1.9383 1.5414 1.5414 1.1139 1.1139 1.2620 1.2620
1.0210 1.0210 0.6741 0.6741 0.1948 0.7117 0.7117 0.7473 0.5580 0.5580
0.5970 0.5240 0.5240 0.4854 0.3898 0.3898 0.4280 0.0857 0.3517 0.3328
0.1628 0.1628 0.3042 0.2874 0.2691 0.2691 0.2534 0.2259 0.2371 0.1755
0.1905 0.1905 0.1920 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.42051296
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404156.33050730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61118183
PAW double counting = 60911.68728780 -59290.10825824
entropy T*S EENTRO = 0.01510049
eigenvalues EBANDS = -2522.83468738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.85188890 eV
energy without entropy = -408.86698939 energy(sigma->0) = -408.85692239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16961
total energy-change (2. order) : 0.1041513E+00 (-0.1972830E-01)
number of electron 674.0000008 magnetization 13.2025449
augmentation part 200.2818954 magnetization 10.8201731
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.159865 electrons x Angstroem
Tr[quadrupol] -14392.183439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000748 eV
added-field ion interaction 14.203548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64068E+00 rms(broyden)= 0.64005E+00
rms(prec ) = 0.67461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8917
6.4819 4.1054 4.1054 1.5869 1.1109 1.1109 1.3693 1.3693 1.0856 1.0856
1.0344 1.0344 0.6655 0.6655 0.1594 0.7473 0.6248 0.6248 0.5507 0.5507
0.6086 0.5115 0.0625 0.4093 0.4093 0.3309 0.3309 0.3368 0.1813 0.1813
0.2695 0.2637 0.2637 0.2349 0.2494 0.2099 0.1757 0.1898 0.1898 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.85509240
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404169.10780729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47609795
PAW double counting = 60924.78707125 -59303.14362713
entropy T*S EENTRO = 0.01490052
eigenvalues EBANDS = -2505.31694622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.74773759 eV
energy without entropy = -408.76263811 energy(sigma->0) = -408.75270443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16936
total energy-change (2. order) : 0.5951389E-01 (-0.1123272E-01)
number of electron 674.0000008 magnetization 9.8578396
augmentation part 200.3065401 magnetization 6.9877160
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.215770 electrons x Angstroem
Tr[quadrupol] -14391.921976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001362 eV
added-field ion interaction 18.526703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70349E+00 rms(broyden)= 0.70338E+00
rms(prec ) = 0.74253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9280
6.8620 4.7336 4.7336 1.6219 1.1775 1.1775 1.3039 1.3039 1.1168 1.1168
1.0409 1.0409 0.9027 0.6614 0.6614 0.1631 0.5974 0.5974 0.6192 0.6192
0.5712 0.5712 0.0583 0.4037 0.4037 0.4005 0.3296 0.3296 0.3364 0.1775
0.1775 0.1757 0.2098 0.1897 0.1897 0.1922 0.2356 0.2691 0.2622 0.2622
0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.17763344
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404156.77956552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68163639
PAW double counting = 60934.88115912 -59313.05748512
entropy T*S EENTRO = 0.01156471
eigenvalues EBANDS = -2522.29064767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.68822370 eV
energy without entropy = -408.69978841 energy(sigma->0) = -408.69207860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17295
total energy-change (2. order) : 0.4998002E+00 (-0.3016504E-01)
number of electron 674.0000008 magnetization 7.3988054
augmentation part 200.2793875 magnetization 5.1736521
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.126137 electrons x Angstroem
Tr[quadrupol] -14391.953174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000465 eV
added-field ion interaction 10.830585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78242E+00 rms(broyden)= 0.78229E+00
rms(prec ) = 0.80697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9453
7.6141 4.7955 4.7955 1.7325 1.2057 1.2057 1.0982 1.0982 1.2825 1.2825
1.1156 1.0614 1.0614 0.6697 0.6697 0.1500 0.6432 0.6432 0.6257 0.6257
0.5599 0.5599 0.4595 0.4595 0.0611 0.3920 0.1740 0.1740 0.3283 0.3283
0.3364 0.1757 0.2107 0.1898 0.1898 0.1921 0.2412 0.2412 0.2577 0.2577
0.2699 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.48241245
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404163.64001990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65265115
PAW double counting = 60922.17699701 -59300.44042295
entropy T*S EENTRO = 0.01563908
eigenvalues EBANDS = -2507.12316130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.18842351 eV
energy without entropy = -408.20406259 energy(sigma->0) = -408.19363654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17104
total energy-change (2. order) : 0.9362363E+00 (-0.3039920E-01)
number of electron 674.0000008 magnetization 7.1347908
augmentation part 200.2781034 magnetization 5.4415838
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.069224 electrons x Angstroem
Tr[quadrupol] -14391.901533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction 5.943835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97566E+00 rms(broyden)= 0.97560E+00
rms(prec ) = 0.99317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9291
7.9242 4.6612 4.6612 1.7244 1.1549 1.1549 1.1000 1.1000 1.2740 1.2740
1.1713 1.0444 1.0444 0.6609 0.6609 0.6819 0.6819 0.1180 0.6440 0.6440
0.5432 0.5432 0.4837 0.4837 0.0729 0.1741 0.1741 0.3925 0.3414 0.3251
0.3251 0.2556 0.2556 0.2168 0.1769 0.1904 0.1904 0.1917 0.1917 0.2513
0.2513 0.2717 0.2679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.59598725
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404163.96376402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94076071
PAW double counting = 60910.30834377 -59288.58392672
entropy T*S EENTRO = 0.00459248
eigenvalues EBANDS = -2501.24166166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.25218725 eV
energy without entropy = -407.25677973 energy(sigma->0) = -407.25371807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13379
total energy-change (2. order) : 0.1810061E+00 (-0.2551659E-02)
number of electron 674.0000008 magnetization 7.4203196
augmentation part 200.2842315 magnetization 5.8085070
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.066068 electrons x Angstroem
Tr[quadrupol] -14391.835243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction 5.672809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10312E+01 rms(broyden)= 0.10312E+01
rms(prec ) = 0.10479E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9157
7.5930 4.7764 4.7764 1.6288 1.1138 1.1138 1.1500 1.1500 1.2025 1.2025
1.1647 1.1647 1.0996 0.6935 0.6935 0.6692 0.6692 0.0997 0.6586 0.6586
0.3104 0.3104 0.5307 0.5307 0.4729 0.4729 0.0640 0.3839 0.3373 0.3315
0.3315 0.2424 0.2424 0.1767 0.1951 0.1951 0.2003 0.1908 0.1908 0.2353
0.2769 0.2534 0.2702 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.32497351
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404161.86110649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94476199
PAW double counting = 60911.66382343 -59289.93660501
entropy T*S EENTRO = 0.00350723
eigenvalues EBANDS = -2502.89801671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.07118112 eV
energy without entropy = -407.07468835 energy(sigma->0) = -407.07235019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10906
total energy-change (2. order) :-0.2659871E-01 (-0.1419206E-03)
number of electron 674.0000008 magnetization 8.2608888
augmentation part 200.2857964 magnetization 6.5855117
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.071849 electrons x Angstroem
Tr[quadrupol] -14391.745683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction 6.169184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10403E+01 rms(broyden)= 0.10403E+01
rms(prec ) = 0.10572E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8533
5.5107 4.4739 4.4739 1.6984 1.2650 1.2650 1.2075 0.9123 0.9123 0.6536
0.6536 0.9050 0.9050 0.7654 0.7654 0.0803 0.6012 0.6012 0.5452 0.5452
0.0581 0.4407 0.4407 0.3022 0.3022 0.3604 0.3604 0.3239 0.3239 0.1742
0.1804 0.1870 0.1870 0.1930 0.2346 0.2760 0.2760 0.2514 0.2597 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.82132586
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404160.14584922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91972289
PAW double counting = 60914.63296919 -59292.91054364
entropy T*S EENTRO = 0.00421639
eigenvalues EBANDS = -2505.10710222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.09777982 eV
energy without entropy = -407.10199622 energy(sigma->0) = -407.09918529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15497
total energy-change (2. order) :-0.5548356E+00 (-0.5458510E-02)
number of electron 674.0000008 magnetization 9.6757557
augmentation part 200.2839388 magnetization 7.7365253
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.089034 electrons x Angstroem
Tr[quadrupol] -14391.803222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000232 eV
added-field ion interaction 7.644794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98833E+00 rms(broyden)= 0.98832E+00
rms(prec ) = 0.10072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8444
5.0453 4.6144 4.6144 1.6901 1.3093 1.3093 1.2511 1.0341 1.0341 0.9233
0.9233 0.6559 0.6559 0.7212 0.7212 0.0978 0.6250 0.5461 0.5461 0.5675
0.5201 0.0611 0.3161 0.3161 0.4082 0.4082 0.3957 0.3290 0.3290 0.1592
0.1729 0.1762 0.1881 0.1881 0.1931 0.2776 0.2776 0.2451 0.2528 0.2598
0.2598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.29685451
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404158.50833939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61755385
PAW double counting = 60927.79440528 -59306.04802769
entropy T*S EENTRO = 0.00862333
eigenvalues EBANDS = -2508.50116621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.65261538 eV
energy without entropy = -407.66123871 energy(sigma->0) = -407.65548982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15254
total energy-change (2. order) :-0.1389877E+00 (-0.1902975E-02)
number of electron 674.0000008 magnetization 9.6192336
augmentation part 200.2896888 magnetization 7.4296751
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.117377 electrons x Angstroem
Tr[quadrupol] -14391.504182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction 10.078414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10116E+01 rms(broyden)= 0.10115E+01
rms(prec ) = 0.10314E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8392
4.7084 4.5200 4.5200 2.3831 1.2758 1.2758 1.0708 1.0708 1.1872 0.9510
0.9510 0.6578 0.6578 0.7138 0.7138 0.7625 0.0599 0.5434 0.5434 0.5348
0.5091 0.4430 0.4430 0.0583 0.3948 0.3624 0.3624 0.2641 0.2641 0.3130
0.3130 0.1746 0.1823 0.1883 0.1883 0.1956 0.1956 0.2361 0.2529 0.2596
0.2718 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.73030369
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404151.47206839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56849518
PAW double counting = 60935.48258766 -59313.71954653
entropy T*S EENTRO = 0.01470613
eigenvalues EBANDS = -2518.08356180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.79160312 eV
energy without entropy = -407.80630926 energy(sigma->0) = -407.79650517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13364
total energy-change (2. order) : 0.3238644E+00 (-0.3074205E-02)
number of electron 674.0000008 magnetization 9.3192706
augmentation part 200.2832155 magnetization 7.1541414
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.110914 electrons x Angstroem
Tr[quadrupol] -14391.511521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000360 eV
added-field ion interaction 9.523439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10756E+01 rms(broyden)= 0.10756E+01
rms(prec ) = 0.10943E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8222
4.2851 4.2851 4.1491 2.6550 1.1396 1.1396 1.3278 1.3278 1.1660 0.9695
0.9695 0.6698 0.6698 0.7243 0.7243 0.7675 0.4916 0.4916 0.5517 0.5517
0.5392 0.5392 0.0308 0.4739 0.0697 0.4050 0.4050 0.2618 0.2618 0.3382
0.3156 0.2822 0.2724 0.2597 0.2545 0.2545 0.2369 0.1784 0.1784 0.1748
0.1875 0.1875 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.17537206
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404151.77078130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70235475
PAW double counting = 60936.34251779 -59314.53948450
entropy T*S EENTRO = 0.01508721
eigenvalues EBANDS = -2517.08028568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.46773873 eV
energy without entropy = -407.48282594 energy(sigma->0) = -407.47276780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10759
total energy-change (2. order) :-0.7865489E-01 (-0.2804295E-03)
number of electron 674.0000008 magnetization 9.1985308
augmentation part 200.2832750 magnetization 7.0740542
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.108257 electrons x Angstroem
Tr[quadrupol] -14391.543423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000343 eV
added-field ion interaction 9.295270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10537E+01 rms(broyden)= 0.10537E+01
rms(prec ) = 0.10724E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8174
4.2663 4.2663 4.2114 2.5857 1.3138 1.3138 1.0648 1.0648 1.1652 0.9670
0.9670 0.6968 0.6968 0.7071 0.7071 0.5282 0.5282 0.7720 0.5494 0.5494
0.0493 0.5444 0.5444 0.3343 0.3343 0.4764 0.4136 0.4136 0.4017 0.1531
0.3385 0.1742 0.1777 0.2089 0.1879 0.1879 0.1924 0.3127 0.2988 0.2396
0.2541 0.2596 0.2727 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.94721950
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404152.16381174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65661484
PAW double counting = 60935.13375230 -59313.34608496
entropy T*S EENTRO = 0.01385487
eigenvalues EBANDS = -2516.47541938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.54639362 eV
energy without entropy = -407.56024849 energy(sigma->0) = -407.55101191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12990
total energy-change (2. order) :-0.2815361E+00 (-0.2252689E-02)
number of electron 674.0000008 magnetization 8.6118244
augmentation part 200.2873518 magnetization 6.4823659
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.113995 electrons x Angstroem
Tr[quadrupol] -14391.518119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000380 eV
added-field ion interaction 9.447872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99949E+00 rms(broyden)= 0.99949E+00
rms(prec ) = 0.10195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8038
4.7979 4.7979 1.8595 1.6452 1.6452 0.9293 0.9293 1.0378 1.0378 1.0723
0.6317 0.6317 0.8958 0.6653 0.6653 0.7833 0.7833 0.6291 0.5503 0.5503
0.4946 0.4946 0.0486 0.4699 0.1380 0.3795 0.3626 0.2961 0.2961 0.1747
0.1774 0.1927 0.1927 0.3202 0.2386 0.2386 0.2843 0.2843 0.2625 0.2685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.09978411
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404150.29640816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51452582
PAW double counting = 60935.25624479 -59313.48316533
entropy T*S EENTRO = 0.01363934
eigenvalues EBANDS = -2518.62003124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.82792974 eV
energy without entropy = -407.84156908 energy(sigma->0) = -407.83247618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17218
total energy-change (2. order) :-0.9338268E+00 (-0.2526553E-01)
number of electron 674.0000008 magnetization 6.8724942
augmentation part 200.3068660 magnetization 4.7241153
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.149208 electrons x Angstroem
Tr[quadrupol] -14391.548745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000651 eV
added-field ion interaction 11.921168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74649E+00 rms(broyden)= 0.74646E+00
rms(prec ) = 0.77664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8064
4.8495 4.8495 2.1682 1.1177 1.1177 1.4577 1.4577 1.0436 1.0436 1.0529
0.7682 0.7682 0.8691 0.8369 0.8369 0.5940 0.5940 0.5998 0.5654 0.5654
0.5059 0.5059 0.0431 0.4282 0.4282 0.1329 0.3671 0.2817 0.2817 0.1742
0.1775 0.1915 0.1915 0.3287 0.2396 0.2396 0.2975 0.2625 0.2776 0.2776
0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.57280917
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404141.12934879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99368799
PAW double counting = 60942.20409048 -59320.44493103
entropy T*S EENTRO = 0.01360553
eigenvalues EBANDS = -2530.65915084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.76175656 eV
energy without entropy = -408.77536209 energy(sigma->0) = -408.76629173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16371
total energy-change (2. order) :-0.2604064E+00 (-0.4721754E-02)
number of electron 674.0000008 magnetization 6.4128166
augmentation part 200.2337831 magnetization 4.7385147
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.113532 electrons x Angstroem
Tr[quadrupol] -14391.787880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000377 eV
added-field ion interaction 8.732043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66176E+00 rms(broyden)= 0.66150E+00
rms(prec ) = 0.67531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7970
4.8659 4.8659 2.3779 1.0518 1.0518 1.4421 1.4421 1.0784 1.0784 1.0065
0.6020 0.6020 0.8507 0.8507 0.7590 0.7590 0.8145 0.5966 0.5966 0.6098
0.0187 0.5149 0.5149 0.4141 0.4141 0.4279 0.0996 0.3620 0.2728 0.2728
0.1752 0.1847 0.1847 0.1921 0.3127 0.2331 0.2444 0.2444 0.2820 0.2820
0.2624 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.38395818
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404144.85961689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70987350
PAW double counting = 60943.72563737 -59322.00859563
entropy T*S EENTRO = 0.00899654
eigenvalues EBANDS = -2523.66989698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.02216297 eV
energy without entropy = -409.03115951 energy(sigma->0) = -409.02516181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14128
total energy-change (2. order) :-0.2911919E+00 (-0.1657430E-02)
number of electron 674.0000008 magnetization 6.6059319
augmentation part 200.0446028 magnetization 5.6775901
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.111713 electrons x Angstroem
Tr[quadrupol] -14391.867935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000365 eV
added-field ion interaction 8.592108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85979E+00 rms(broyden)= 0.85826E+00
rms(prec ) = 0.85939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7826
4.8772 4.8772 2.4083 0.9794 0.9794 1.4619 1.4619 1.0717 1.0717 0.9985
0.7621 0.7621 0.5964 0.5964 0.8817 0.8153 0.8153 0.1016 0.7122 0.5980
0.5980 0.0199 0.4947 0.4947 0.4675 0.4118 0.4118 0.1261 0.3630 0.2778
0.2778 0.1749 0.1820 0.1858 0.1918 0.3209 0.2243 0.2861 0.2861 0.2406
0.2639 0.2639 0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.24403524
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404145.29502023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53532085
PAW double counting = 60942.60142828 -59320.90784565
entropy T*S EENTRO = 0.01308217
eigenvalues EBANDS = -2523.19183646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31335486 eV
energy without entropy = -409.32643703 energy(sigma->0) = -409.31771559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14851
total energy-change (2. order) : 0.3692335E+00 (-0.2579297E-02)
number of electron 674.0000008 magnetization 6.2436264
augmentation part 200.0622468 magnetization 5.2235572
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.085563 electrons x Angstroem
Tr[quadrupol] -14391.709024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000214 eV
added-field ion interaction 4.027971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86690E+00 rms(broyden)= 0.86688E+00
rms(prec ) = 0.86782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7922
4.9305 4.9305 2.4178 1.1885 1.1885 1.4644 1.4644 1.0696 1.0696 0.8630
0.8630 0.9892 0.9892 0.6155 0.6155 0.7666 0.7666 0.2470 0.2470 0.6339
0.6339 0.5079 0.5079 0.5537 0.5537 0.0296 0.4033 0.4033 0.2849 0.2849
0.3433 0.3096 0.1690 0.1752 0.1931 0.1931 0.1909 0.2203 0.2327 0.2800
0.2800 0.2599 0.2599 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.68004907
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404145.74233085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73454384
PAW double counting = 60945.67833307 -59323.96777884
entropy T*S EENTRO = 0.01360295
eigenvalues EBANDS = -2518.02802151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.94412135 eV
energy without entropy = -408.95772430 energy(sigma->0) = -408.94865566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11091
total energy-change (2. order) : 0.5845530E-03 (-0.9684841E-04)
number of electron 674.0000008 magnetization 7.1040584
augmentation part 200.0649108 magnetization 6.1431351
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.078672 electrons x Angstroem
Tr[quadrupol] -14391.569671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction 2.529913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86186E+00 rms(broyden)= 0.86186E+00
rms(prec ) = 0.86357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7104
3.3392 3.3392 1.3693 1.3693 1.4967 1.4967 0.9572 0.9572 1.0841 0.6144
0.6144 0.9455 0.9455 0.8434 0.8434 0.7025 0.0339 0.0446 0.5494 0.5494
0.5902 0.4992 0.4992 0.3044 0.3044 0.3641 0.3641 0.3930 0.3674 0.1768
0.1850 0.1939 0.2017 0.2151 0.3103 0.2554 0.2554 0.2702 0.2844 0.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.18202454
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404144.75353906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72737891
PAW double counting = 60942.80689892 -59321.11049434
entropy T*S EENTRO = 0.01171497
eigenvalues EBANDS = -2517.49500167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.94353679 eV
energy without entropy = -408.95525176 energy(sigma->0) = -408.94744178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16468
total energy-change (2. order) :-0.4896647E+00 (-0.6843401E-02)
number of electron 674.0000008 magnetization 6.1929886
augmentation part 200.0504125 magnetization 5.1859328
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.116487 electrons x Angstroem
Tr[quadrupol] -14391.076354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction 2.703316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77783E+00 rms(broyden)= 0.77772E+00
rms(prec ) = 0.78051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6986
3.2889 3.2889 1.3469 1.3469 1.4737 1.4737 0.9881 0.9881 1.1241 1.1241
0.8463 0.8463 0.6040 0.6040 0.7668 0.7668 0.5907 0.5372 0.5372 0.0321
0.2438 0.2438 0.4993 0.4993 0.4154 0.4154 0.1259 0.3943 0.3715 0.2208
0.2208 0.1763 0.1816 0.1914 0.2055 0.3192 0.2555 0.2555 0.2717 0.2812
0.2812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.35521146
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404135.84216453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57425743
PAW double counting = 60942.32916523 -59320.64499818
entropy T*S EENTRO = 0.01611224
eigenvalues EBANDS = -2526.90826605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.43320145 eV
energy without entropy = -409.44931369 energy(sigma->0) = -409.43857220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13982
total energy-change (2. order) :-0.3589285E-01 (-0.5219302E-03)
number of electron 674.0000008 magnetization 5.5682415
augmentation part 200.0473738 magnetization 4.6778070
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.119313 electrons x Angstroem
Tr[quadrupol] -14391.103318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000416 eV
added-field ion interaction 2.412916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75510E+00 rms(broyden)= 0.75509E+00
rms(prec ) = 0.75718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7128
3.3163 3.3163 1.5834 1.5834 1.5254 0.9834 0.9834 1.2383 1.2383 1.0143
1.0143 0.5842 0.5842 0.7344 0.7344 0.7613 0.3441 0.3441 0.6123 0.6123
0.6402 0.0306 0.5778 0.5268 0.5121 0.4409 0.4409 0.1109 0.3759 0.3418
0.1764 0.1866 0.1866 0.1949 0.2047 0.2685 0.2685 0.2823 0.2823 0.2753
0.2520 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.06479180
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404136.14885999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52364332
PAW double counting = 60937.14660124 -59315.47164498
entropy T*S EENTRO = 0.01155964
eigenvalues EBANDS = -2526.28266627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46909430 eV
energy without entropy = -409.48065395 energy(sigma->0) = -409.47294752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16390
total energy-change (2. order) :-0.5006709E+00 (-0.8427632E-02)
number of electron 674.0000008 magnetization 3.6619380
augmentation part 200.0463850 magnetization 2.8358612
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.153592 electrons x Angstroem
Tr[quadrupol] -14390.887626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000690 eV
added-field ion interaction 2.647875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58095E+00 rms(broyden)= 0.58090E+00
rms(prec ) = 0.58237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7166
3.2638 3.2638 1.7285 1.7285 1.4723 1.4723 1.2908 0.9452 0.9452 0.8713
0.8713 0.6240 0.6240 0.8856 0.8856 0.3774 0.3774 0.7057 0.7057 0.6364
0.6364 0.0307 0.5950 0.4685 0.4685 0.5363 0.5105 0.3794 0.1211 0.3413
0.2731 0.2731 0.1679 0.1764 0.1881 0.1982 0.1982 0.2148 0.2897 0.2897
0.2753 0.2481 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.29947733
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404130.26734407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30728364
PAW double counting = 60933.44223496 -59311.79762238
entropy T*S EENTRO = 0.00947139
eigenvalues EBANDS = -2532.65074703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.96976522 eV
energy without entropy = -409.97923661 energy(sigma->0) = -409.97292235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15877
total energy-change (2. order) :-0.2769574E+00 (-0.2395923E-02)
number of electron 674.0000008 magnetization 2.5648847
augmentation part 200.0546842 magnetization 2.0794299
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.152791 electrons x Angstroem
Tr[quadrupol] -14391.172132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000683 eV
added-field ion interaction 6.736931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48650E+00 rms(broyden)= 0.48648E+00
rms(prec ) = 0.48773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7121
3.2358 3.2358 1.9060 1.9060 1.8026 1.3578 1.1264 0.8451 0.8451 0.6836
0.6836 0.9288 0.9288 0.7957 0.7957 0.6948 0.6948 0.7282 0.7282 0.3629
0.3629 0.6022 0.4780 0.4780 0.5358 0.5040 0.0306 0.3816 0.1304 0.1304
0.3425 0.2695 0.2695 0.2917 0.2917 0.1764 0.1992 0.1992 0.1966 0.1966
0.1953 0.2755 0.2483 0.2607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.38854075
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404126.67640960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10190844
PAW double counting = 60927.48169030 -59305.89331007
entropy T*S EENTRO = 0.00180842
eigenvalues EBANDS = -2540.33843180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.24672262 eV
energy without entropy = -410.24853104 energy(sigma->0) = -410.24732543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14405
total energy-change (2. order) :-0.1292480E+00 (-0.7811318E-03)
number of electron 674.0000008 magnetization 2.6657425
augmentation part 200.0621192 magnetization 2.4084573
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.164884 electrons x Angstroem
Tr[quadrupol] -14391.176603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000795 eV
added-field ion interaction 9.237936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43945E+00 rms(broyden)= 0.43944E+00
rms(prec ) = 0.44082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6782
2.4187 2.4187 1.8690 1.3036 1.3036 0.8961 0.8961 1.2041 1.2041 0.8114
0.8114 0.7942 0.7942 0.8248 0.8248 0.7282 0.7282 0.3466 0.3466 0.6146
0.6146 0.5178 0.5178 0.5257 0.0326 0.3887 0.3887 0.1250 0.3118 0.2942
0.2785 0.2785 0.1762 0.1762 0.1815 0.2009 0.2194 0.2265 0.2735 0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.88943364
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404121.93167021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00278349
PAW double counting = 60922.80575011 -59301.24434049
entropy T*S EENTRO = -0.00055872
eigenvalues EBANDS = -2547.58484938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.37597061 eV
energy without entropy = -410.37541190 energy(sigma->0) = -410.37578437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14865
total energy-change (2. order) :-0.1340960E+00 (-0.1396391E-02)
number of electron 674.0000008 magnetization 2.5282939
augmentation part 200.0679624 magnetization 2.2359542
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.198744 electrons x Angstroem
Tr[quadrupol] -14390.725955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001156 eV
added-field ion interaction 12.320996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37692E+00 rms(broyden)= 0.37691E+00
rms(prec ) = 0.37781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6988
2.7064 2.7064 1.0573 1.0573 1.7579 1.3063 1.3063 0.8600 0.8600 1.1012
1.1012 1.0103 1.0103 0.7842 0.7842 0.3901 0.3901 0.7423 0.7423 0.6001
0.6001 0.5439 0.5439 0.5536 0.0332 0.3941 0.3941 0.1114 0.3198 0.3198
0.2975 0.2975 0.2700 0.2700 0.2581 0.2188 0.2188 0.1971 0.1757 0.1757
0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.97213308
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404110.96526958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.92006690
PAW double counting = 60920.69626313 -59299.15923844
entropy T*S EENTRO = -0.00059322
eigenvalues EBANDS = -2561.66090938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.51006657 eV
energy without entropy = -410.50947335 energy(sigma->0) = -410.50986883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16635
total energy-change (2. order) :-0.2124283E+00 (-0.6926737E-02)
number of electron 674.0000008 magnetization 1.3120272
augmentation part 200.0835391 magnetization 0.9775525
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.256732 electrons x Angstroem
Tr[quadrupol] -14390.104309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001928 eV
added-field ion interaction 16.681882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23120E+00 rms(broyden)= 0.23112E+00
rms(prec ) = 0.23292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7078
2.8395 2.8395 1.2391 1.2391 1.6174 1.4958 1.4958 1.1475 1.1475 1.1073
0.8799 0.8799 0.7854 0.7854 0.7489 0.7411 0.7411 0.4033 0.4033 0.6193
0.6193 0.5468 0.5468 0.5571 0.0334 0.1169 0.3908 0.3908 0.1598 0.3239
0.3239 0.1757 0.1819 0.1869 0.1980 0.2178 0.2178 0.2931 0.2931 0.2583
0.2701 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.33224656
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404093.37747483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.82374311
PAW double counting = 60917.20534236 -59295.69474040
entropy T*S EENTRO = -0.00087100
eigenvalues EBANDS = -2583.69822162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.72249489 eV
energy without entropy = -410.72162389 energy(sigma->0) = -410.72220455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16560
total energy-change (2. order) :-0.1238263E+00 (-0.5909269E-02)
number of electron 674.0000008 magnetization 1.2470178
augmentation part 200.1124590 magnetization 1.1585488
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.316648 electrons x Angstroem
Tr[quadrupol] -14389.294982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002933 eV
added-field ion interaction 20.575145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13936E+00 rms(broyden)= 0.13919E+00
rms(prec ) = 0.14471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7115
2.8985 2.8985 2.0228 1.6208 1.4555 1.4555 0.5771 1.2659 1.2659 0.9059
0.9059 0.8268 0.8268 1.0481 0.5105 0.5105 0.7568 0.7293 0.7293 0.6225
0.6225 0.5577 0.0333 0.4640 0.4640 0.3448 0.3448 0.1155 0.3816 0.3816
0.1736 0.1736 0.1766 0.1824 0.1999 0.2174 0.2220 0.3105 0.3105 0.2578
0.2768 0.2768 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.22450442
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404071.60084811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75988365
PAW double counting = 60905.76703817 -59284.31134160
entropy T*S EENTRO = -0.00252553
eigenvalues EBANDS = -2609.37051309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84632117 eV
energy without entropy = -410.84379564 energy(sigma->0) = -410.84547932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11464
total energy-change (2. order) : 0.6604309E-02 (-0.1079048E-03)
number of electron 674.0000008 magnetization 0.7644326
augmentation part 200.1181898 magnetization 0.6927863
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.331146 electrons x Angstroem
Tr[quadrupol] -14389.171645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003208 eV
added-field ion interaction 21.517160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13935E+00 rms(broyden)= 0.13934E+00
rms(prec ) = 0.14599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7416
3.4946 2.8959 2.8959 1.7197 1.5829 1.5829 1.2385 1.2385 0.8501 0.8501
0.9083 0.9083 1.0294 0.2465 0.6262 0.6262 0.7548 0.7156 0.7156 0.6413
0.6413 0.3482 0.3482 0.5552 0.4770 0.4770 0.0335 0.3886 0.3886 0.1134
0.3285 0.3179 0.1672 0.1774 0.1821 0.1821 0.1949 0.2141 0.2141 0.2831
0.2831 0.2748 0.2582 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.16624409
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404068.45074732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.76887274
PAW double counting = 60902.66627525 -59281.21443680
entropy T*S EENTRO = -0.00279247
eigenvalues EBANDS = -2613.46061328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.83971686 eV
energy without entropy = -410.83692439 energy(sigma->0) = -410.83878603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12096
total energy-change (2. order) :-0.8156992E-02 (-0.1617479E-03)
number of electron 674.0000008 magnetization 0.4730259
augmentation part 200.1305887 magnetization 0.5222187
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.350538 electrons x Angstroem
Tr[quadrupol] -14388.950639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003595 eV
added-field ion interaction 22.777225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13992E+00 rms(broyden)= 0.13992E+00
rms(prec ) = 0.14833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7085
2.8342 2.0604 2.0604 1.7743 1.7743 1.3275 1.3275 0.8513 0.8513 0.9086
0.9086 0.8914 0.8914 0.7845 0.7845 0.5264 0.5264 0.6424 0.6424 0.2404
0.2404 0.5642 0.5113 0.5113 0.0761 0.0761 0.3802 0.3608 0.3608 0.3214
0.3214 0.2803 0.2782 0.2570 0.2391 0.2252 0.2015 0.1688 0.1773 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.42592263
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404062.35035441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.76033894
PAW double counting = 60897.21468740 -59275.77265701
entropy T*S EENTRO = -0.00277047
eigenvalues EBANDS = -2620.81052186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84787385 eV
energy without entropy = -410.84510338 energy(sigma->0) = -410.84695036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16500
total energy-change (2. order) : 0.1631297E-01 (-0.4280194E-02)
number of electron 674.0000008 magnetization 0.5170621
augmentation part 200.1796519 magnetization 0.6228536
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.420514 electrons x Angstroem
Tr[quadrupol] -14387.926203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005173 eV
added-field ion interaction 26.069417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19667E+00 rms(broyden)= 0.19651E+00
rms(prec ) = 0.21166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7040
2.6765 2.0795 2.0795 1.8877 1.8877 1.3080 1.3080 1.0343 1.0343 0.7230
0.7230 0.8553 0.8553 0.3193 0.3193 0.5880 0.5880 0.7320 0.7320 0.6666
0.6666 0.5650 0.5650 0.0659 0.0659 0.4276 0.4276 0.3812 0.3812 0.3438
0.3033 0.3033 0.1671 0.1747 0.1796 0.2034 0.2251 0.2471 0.2471 0.2525
0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.71653670
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404037.25807588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.83861220
PAW double counting = 60887.63175132 -59266.20646709
entropy T*S EENTRO = -0.00254759
eigenvalues EBANDS = -2649.23885147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.83156088 eV
energy without entropy = -410.82901329 energy(sigma->0) = -410.83071168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14214
total energy-change (2. order) : 0.4530498E-01 (-0.6756220E-03)
number of electron 674.0000008 magnetization 0.5067440
augmentation part 200.2070298 magnetization 0.6256500
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.450013 electrons x Angstroem
Tr[quadrupol] -14387.564080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005925 eV
added-field ion interaction 27.898225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23991E+00 rms(broyden)= 0.23979E+00
rms(prec ) = 0.26070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6967
2.6762 1.9325 1.9325 1.8888 1.8888 1.3595 1.3595 1.0883 1.0883 0.3200
0.3200 0.8541 0.8541 0.7672 0.7672 0.7008 0.7008 0.5980 0.5980 0.7064
0.7064 0.5892 0.5892 0.0269 0.4267 0.4267 0.1016 0.4062 0.3969 0.2795
0.2795 0.3121 0.2992 0.2992 0.1718 0.1718 0.1813 0.2042 0.2303 0.2303
0.2739 0.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.54459271
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404028.10020331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.91976449
PAW double counting = 60883.05920594 -59261.63174020
entropy T*S EENTRO = -0.00052493
eigenvalues EBANDS = -2660.26483155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78625590 eV
energy without entropy = -410.78573098 energy(sigma->0) = -410.78608093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10932
total energy-change (2. order) : 0.2985435E-01 (-0.4226503E-04)
number of electron 674.0000008 magnetization 0.4312623
augmentation part 200.2155346 magnetization 0.5705975
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.453013 electrons x Angstroem
Tr[quadrupol] -14387.523227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006004 eV
added-field ion interaction 28.084191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25029E+00 rms(broyden)= 0.25026E+00
rms(prec ) = 0.27299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7023
2.6811 1.9393 1.9393 2.0700 2.0700 1.2887 1.2887 0.5218 0.5218 1.0936
1.0936 0.8683 0.8683 0.7233 0.7233 0.5951 0.5951 0.7061 0.7061 0.7035
0.7035 0.5791 0.5791 0.0322 0.3582 0.3582 0.1025 0.4473 0.3938 0.3938
0.3511 0.3149 0.3149 0.3087 0.1693 0.1717 0.1754 0.2056 0.2200 0.2739
0.2371 0.2554 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.73047939
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404026.89037989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.95660736
PAW double counting = 60881.74865143 -59260.32075456
entropy T*S EENTRO = -0.00059075
eigenvalues EBANDS = -2661.66789547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.75640155 eV
energy without entropy = -410.75581080 energy(sigma->0) = -410.75620463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12638
total energy-change (2. order) :-0.6636524E-02 (-0.1966059E-03)
number of electron 674.0000008 magnetization 0.4707176
augmentation part 200.3198162 magnetization 0.9144236
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.460901 electrons x Angstroem
Tr[quadrupol] -14387.449640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006215 eV
added-field ion interaction 28.573215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43375E+00 rms(broyden)= 0.43292E+00
rms(prec ) = 0.47708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7099
3.1593 2.0706 2.0706 2.0450 2.0450 0.6549 0.6549 1.1386 1.1386 1.2023
1.2023 0.8360 0.8360 0.8166 0.8166 0.7369 0.7369 0.7067 0.7067 0.0538
0.5321 0.5321 0.5746 0.5746 0.0292 0.4386 0.4386 0.4456 0.0937 0.3312
0.3312 0.3730 0.3131 0.3131 0.3135 0.1699 0.1699 0.1850 0.2056 0.2056
0.2720 0.2446 0.2626 0.2561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.21929260
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404024.54471235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.97985129
PAW double counting = 60879.33802880 -59257.91009019
entropy T*S EENTRO = -0.00474758
eigenvalues EBANDS = -2664.52814158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.76303807 eV
energy without entropy = -410.75829050 energy(sigma->0) = -410.76145555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11689
total energy-change (2. order) : 0.1371314E+00 (-0.1571879E-03)
number of electron 674.0000008 magnetization 0.5614311
augmentation part 200.2958738 magnetization 0.9278063
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.460188 electrons x Angstroem
Tr[quadrupol] -14387.461248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006196 eV
added-field ion interaction 28.529028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38482E+00 rms(broyden)= 0.38481E+00
rms(prec ) = 0.42440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6879
2.5378 2.5378 2.3326 1.4776 1.4776 1.1627 1.1627 1.0063 1.0063 0.5677
0.5677 1.1223 1.1223 0.7166 0.7166 0.0722 0.5449 0.5449 0.6326 0.6326
0.6005 0.0564 0.0564 0.3433 0.3433 0.4192 0.4192 0.3846 0.3846 0.3549
0.1687 0.1744 0.1879 0.1879 0.2127 0.2127 0.2829 0.2695 0.2590 0.2552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.17512518
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404024.73524838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10167463
PAW double counting = 60879.46103845 -59258.03301573
entropy T*S EENTRO = -0.00450852
eigenvalues EBANDS = -2664.27845320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.62590664 eV
energy without entropy = -410.62139812 energy(sigma->0) = -410.62440380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13380
total energy-change (2. order) : 0.1494268E-03 (-0.1967526E-03)
number of electron 674.0000008 magnetization 0.5266980
augmentation part 200.4223021 magnetization 1.2348677
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.469369 electrons x Angstroem
Tr[quadrupol] -14387.358630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006445 eV
added-field ion interaction 29.098150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66354E+00 rms(broyden)= 0.66277E+00
rms(prec ) = 0.72538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6820
2.5516 2.5516 2.3708 1.4283 1.4283 0.5945 0.5945 1.2191 1.2191 1.1069
1.1069 0.9974 0.9974 0.1067 0.6914 0.6914 0.5413 0.5413 0.6359 0.6359
0.4270 0.4270 0.0148 0.5396 0.0655 0.4475 0.4475 0.3927 0.3927 0.3259
0.1699 0.1743 0.1873 0.1873 0.2307 0.2741 0.2741 0.2582 0.2582 0.2535
0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.74399747
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404022.78374193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15012431
PAW double counting = 60875.88870904 -59254.46959266
entropy T*S EENTRO = -0.00085306
eigenvalues EBANDS = -2666.84188133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.62575721 eV
energy without entropy = -410.62490415 energy(sigma->0) = -410.62547286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14608
total energy-change (2. order) : 0.1058453E+00 (-0.3841549E-03)
number of electron 674.0000008 magnetization -0.1892372
augmentation part 200.4576916 magnetization 0.5729115
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.490449 electrons x Angstroem
Tr[quadrupol] -14387.105516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007037 eV
added-field ion interaction 30.405036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73562E+00 rms(broyden)= 0.73550E+00
rms(prec ) = 0.80629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6830
2.5627 2.5627 2.2781 0.7391 0.7391 1.6047 1.6047 1.0011 1.0011 1.1102
1.1102 1.1425 1.1425 0.0934 0.5593 0.5593 0.3807 0.3807 0.6531 0.6531
0.6383 0.6383 0.0201 0.5369 0.0790 0.4335 0.4335 0.3650 0.3650 0.3869
0.3869 0.3156 0.1690 0.1744 0.1860 0.1860 0.2021 0.2249 0.2822 0.2680
0.2541 0.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.05029135
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404016.05724814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33155697
PAW double counting = 60870.87809788 -59249.46291474
entropy T*S EENTRO = -0.00254530
eigenvalues EBANDS = -2674.94463086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.51991191 eV
energy without entropy = -410.51736661 energy(sigma->0) = -410.51906347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16775
total energy-change (2. order) :-0.2756756E+00 (-0.2001788E-02)
number of electron 674.0000008 magnetization -0.6968269
augmentation part 200.5325957 magnetization 0.3152006
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.541377 electrons x Angstroem
Tr[quadrupol] -14386.470880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008575 eV
added-field ion interaction 33.562288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80096E+00 rms(broyden)= 0.80086E+00
rms(prec ) = 0.88953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6872
2.8458 2.8458 1.4299 1.8115 1.8115 1.3759 1.0867 1.0867 1.1645 1.1645
0.3935 1.0746 0.4195 0.4195 0.8473 0.0941 0.7466 0.7466 0.5562 0.5562
0.0040 0.6249 0.6249 0.0797 0.4323 0.4323 0.4261 0.4261 0.4097 0.4097
0.3956 0.3134 0.1689 0.1743 0.1858 0.1858 0.2781 0.2781 0.2136 0.2242
0.2681 0.2549 0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.20600559
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403998.06897944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40464361
PAW double counting = 60856.65497367 -59235.25584721
entropy T*S EENTRO = -0.00044398
eigenvalues EBANDS = -2696.42342067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.79558748 eV
energy without entropy = -410.79514350 energy(sigma->0) = -410.79543949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14360
total energy-change (2. order) :-0.1063340E+00 (-0.3969651E-03)
number of electron 674.0000008 magnetization -0.8422818
augmentation part 200.5403488 magnetization 0.3245226
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.547955 electrons x Angstroem
Tr[quadrupol] -14386.392767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008784 eV
added-field ion interaction 33.970074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80269E+00 rms(broyden)= 0.80268E+00
rms(prec ) = 0.89490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6712
2.7423 2.7423 1.8503 1.8503 1.0650 0.6352 1.3275 1.1941 1.1941 1.0958
1.0958 1.0673 0.3692 0.8459 0.7141 0.7141 0.3740 0.3740 0.1020 0.5569
0.5569 0.6234 0.6234 0.0113 0.5503 0.4697 0.4697 0.0794 0.3575 0.3575
0.3728 0.3728 0.3107 0.1688 0.1826 0.1791 0.1791 0.2146 0.2270 0.2654
0.2654 0.2716 0.2509 0.2609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.61358247
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403995.28465012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38228069
PAW double counting = 60852.73156691 -59231.34039903
entropy T*S EENTRO = -0.00050315
eigenvalues EBANDS = -2699.69128021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.90192150 eV
energy without entropy = -410.90141836 energy(sigma->0) = -410.90175379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10949
total energy-change (2. order) :-0.2109401E-01 (-0.2885026E-04)
number of electron 674.0000008 magnetization 0.8239615
augmentation part 200.5426902 magnetization 2.0410649
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.548936 electrons x Angstroem
Tr[quadrupol] -14386.371374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008816 eV
added-field ion interaction 34.030875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80275E+00 rms(broyden)= 0.80275E+00
rms(prec ) = 0.89550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6033
1.8354 1.8354 0.9249 0.9249 1.5769 1.4259 1.4259 0.5431 1.1663 0.9470
0.9470 0.8771 0.4493 0.4493 0.7008 0.7008 0.0991 0.5299 0.5299 0.5871
0.5871 0.5649 0.0199 0.4698 0.4045 0.3653 0.3653 0.1030 0.3192 0.2679
0.2679 0.2700 0.2624 0.2376 0.2376 0.2045 0.1831 0.1831 0.1714 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.67435196
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403994.68471162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37702799
PAW double counting = 60851.62896625 -59230.23879811
entropy T*S EENTRO = -0.00059106
eigenvalues EBANDS = -2700.36674186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.92301552 eV
energy without entropy = -410.92242445 energy(sigma->0) = -410.92281850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17750
total energy-change (2. order) : 0.6232241E+00 (-0.1655738E-01)
number of electron 674.0000008 magnetization -0.0932957
augmentation part 200.1798400 magnetization -0.0287956
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.450561 electrons x Angstroem
Tr[quadrupol] -14387.612887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005939 eV
added-field ion interaction 29.276493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19564E+00 rms(broyden)= 0.18242E+00
rms(prec ) = 0.19932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6249
1.9735 1.9735 1.0995 1.0995 1.5487 1.5487 1.4082 1.1874 1.0556 1.0556
0.8839 0.6358 0.6358 0.1750 0.7764 0.7764 0.5709 0.5709 0.0660 0.5921
0.5921 0.5962 0.0145 0.5182 0.0950 0.4116 0.3676 0.3676 0.1516 0.1710
0.1789 0.1789 0.3215 0.2751 0.2751 0.2117 0.2117 0.2790 0.2457 0.2631
0.2631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.92284643
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404031.50529612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35120758
PAW double counting = 60872.68834101 -59251.26327592
entropy T*S EENTRO = -0.00267568
eigenvalues EBANDS = -2658.17841963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.29979139 eV
energy without entropy = -410.29711572 energy(sigma->0) = -410.29889950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17693
total energy-change (2. order) :-0.7999552E+00 (-0.6094104E-02)
number of electron 674.0000008 magnetization -1.1232938
augmentation part 200.6061192 magnetization -0.3147989
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.563933 electrons x Angstroem
Tr[quadrupol] -14385.904571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009304 eV
added-field ion interaction 36.643202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93539E+00 rms(broyden)= 0.93356E+00
rms(prec ) = 0.10400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6337
2.7222 1.0692 1.0692 1.6136 1.6136 1.6356 1.3722 1.1617 1.1617 0.6950
0.6950 0.9768 0.9104 0.9104 0.6047 0.6047 0.0953 0.0953 0.6528 0.6528
0.5832 0.5832 0.0126 0.5086 0.4445 0.0910 0.3890 0.3890 0.2615 0.2615
0.3212 0.3075 0.1721 0.1721 0.1679 0.1937 0.2088 0.2088 0.2810 0.2617
0.2531 0.2324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.28619021
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403988.26937208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99920995
PAW double counting = 60842.60804990 -59221.19630915
entropy T*S EENTRO = -0.00525198
eigenvalues EBANDS = -2709.20974441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.09974662 eV
energy without entropy = -411.09449464 energy(sigma->0) = -411.09799596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16990
total energy-change (2. order) :-0.3576890E-01 (-0.1560223E-02)
number of electron 674.0000008 magnetization -1.4740558
augmentation part 200.6656746 magnetization -0.4741292
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.576994 electrons x Angstroem
Tr[quadrupol] -14385.601988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009740 eV
added-field ion interaction 37.491855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10090E+01 rms(broyden)= 0.10088E+01
rms(prec ) = 0.11310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6338
2.9300 1.6225 1.6225 1.0413 1.0413 1.5708 1.2042 1.2042 1.3042 1.1570
0.7002 0.7002 0.8243 0.8243 0.6138 0.6138 0.1290 0.0763 0.6769 0.6769
0.5648 0.5648 0.5773 0.0108 0.0804 0.3520 0.3520 0.4190 0.3709 0.3709
0.3304 0.1574 0.1722 0.1722 0.1796 0.2057 0.2057 0.2917 0.2917 0.2709
0.2709 0.2449 0.2616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.13440778
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403978.56692806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07283928
PAW double counting = 60839.04955818 -59217.64533335
entropy T*S EENTRO = -0.00559096
eigenvalues EBANDS = -2719.86194934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.13551553 eV
energy without entropy = -411.12992457 energy(sigma->0) = -411.13365187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14261
total energy-change (2. order) :-0.3112459E-01 (-0.2121192E-03)
number of electron 674.0000008 magnetization -2.2691885
augmentation part 200.6280462 magnetization -1.0647760
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.573108 electrons x Angstroem
Tr[quadrupol] -14385.537975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009609 eV
added-field ion interaction 37.239328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94492E+00 rms(broyden)= 0.94488E+00
rms(prec ) = 0.10557E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6538
3.2207 1.9686 1.6411 1.6411 1.1043 1.1043 1.6282 1.2973 0.9655 0.9655
0.8931 0.8931 0.9493 0.1339 0.4471 0.4471 0.6856 0.6856 0.6710 0.6710
0.5512 0.5512 0.0301 0.5499 0.5223 0.0331 0.0830 0.3909 0.3909 0.2800
0.2800 0.3522 0.3038 0.3038 0.1553 0.1729 0.1729 0.1834 0.2041 0.2041
0.2708 0.2708 0.2554 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.88201173
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403976.61177467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04542295
PAW double counting = 60840.63841211 -59219.23329616
entropy T*S EENTRO = -0.00461009
eigenvalues EBANDS = -2721.57028692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.16664012 eV
energy without entropy = -411.16203003 energy(sigma->0) = -411.16510342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16654
total energy-change (2. order) :-0.2972914E+00 (-0.2482961E-02)
number of electron 674.0000008 magnetization -2.0224499
augmentation part 200.5628562 magnetization -0.3735734
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.576550 electrons x Angstroem
Tr[quadrupol] -14385.300442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009725 eV
added-field ion interaction 34.022559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83599E+00 rms(broyden)= 0.83565E+00
rms(prec ) = 0.93196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6250
3.0203 1.8952 1.5976 0.9156 0.9156 1.3794 1.3794 1.1081 0.9753 0.9753
0.7888 0.7888 0.7417 0.7417 0.4679 0.4679 0.1079 0.0480 0.6331 0.6331
0.4352 0.4352 0.5398 0.0322 0.0891 0.3904 0.3669 0.3107 0.3107 0.1711
0.1733 0.2013 0.2013 0.1882 0.1913 0.2997 0.2746 0.2746 0.2751 0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.66512657
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403972.87302321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98676813
PAW double counting = 60840.51597186 -59219.08862014
entropy T*S EENTRO = -0.00004420
eigenvalues EBANDS = -2722.35759142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46393147 eV
energy without entropy = -411.46388727 energy(sigma->0) = -411.46391674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14064
total energy-change (2. order) :-0.3125949E-01 (-0.2546802E-03)
number of electron 674.0000008 magnetization -1.7025982
augmentation part 200.5554385 magnetization -0.1360909
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.572874 electrons x Angstroem
Tr[quadrupol] -14385.155048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009601 eV
added-field ion interaction 32.096421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82762E+00 rms(broyden)= 0.82760E+00
rms(prec ) = 0.92230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6344
3.1005 2.1943 1.6598 0.9315 0.9315 1.3677 1.3677 1.0995 0.8131 0.8131
0.9847 0.9847 0.1213 0.0456 0.4985 0.4985 0.4524 0.4524 0.7266 0.7266
0.6297 0.6333 0.6333 0.0315 0.0853 0.3905 0.3391 0.3391 0.3665 0.1673
0.1734 0.1821 0.1821 0.2013 0.3083 0.2505 0.2505 0.2860 0.2676 0.2766
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.73911180
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403972.77937722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.91079421
PAW double counting = 60846.23531533 -59224.78953124
entropy T*S EENTRO = -0.00054934
eigenvalues EBANDS = -2720.49843545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.49519096 eV
energy without entropy = -411.49464162 energy(sigma->0) = -411.49500785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14840
total energy-change (2. order) : 0.1040819E+00 (-0.6558077E-03)
number of electron 674.0000008 magnetization -1.6028742
augmentation part 200.5338186 magnetization -0.1363975
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.560331 electrons x Angstroem
Tr[quadrupol] -14385.089518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009185 eV
added-field ion interaction 29.721848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82064E+00 rms(broyden)= 0.82064E+00
rms(prec ) = 0.90888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6332
3.1322 2.3155 1.6715 0.9350 0.9350 1.4597 1.4597 1.1460 0.8517 0.8517
0.9723 0.9723 0.7341 0.7341 0.5100 0.5100 0.3968 0.3968 0.6642 0.5862
0.5862 0.0735 0.0387 0.4276 0.0831 0.0831 0.3751 0.3751 0.3354 0.1955
0.1955 0.1701 0.1701 0.1867 0.2201 0.2201 0.2985 0.2603 0.2603 0.2778
0.2641 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.36495520
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403974.96994668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.85578293
PAW double counting = 60850.45737351 -59229.00648797
entropy T*S EENTRO = 0.00012614
eigenvalues EBANDS = -2715.78039312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.39110906 eV
energy without entropy = -411.39123520 energy(sigma->0) = -411.39115111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12780
total energy-change (2. order) :-0.1437997E-01 (-0.1131424E-03)
number of electron 674.0000008 magnetization -1.4663469
augmentation part 200.5305089 magnetization -0.0399169
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.554729 electrons x Angstroem
Tr[quadrupol] -14385.087381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009003 eV
added-field ion interaction 29.424676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81310E+00 rms(broyden)= 0.81309E+00
rms(prec ) = 0.90043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6597
3.1134 2.2896 1.2065 1.2065 1.6284 1.4882 1.4882 1.2611 0.9375 0.9375
0.9621 0.9621 0.4791 0.4791 0.7139 0.7139 0.7186 0.7124 0.7124 0.0831
0.0831 0.6066 0.6066 0.0175 0.4490 0.0829 0.3797 0.3797 0.3214 0.3214
0.1811 0.1811 0.1714 0.1685 0.1870 0.2728 0.2728 0.2943 0.2943 0.2545
0.2545 0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.06796612
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403975.15033074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81251964
PAW double counting = 60853.21503477 -59231.75924283
entropy T*S EENTRO = -0.00041139
eigenvalues EBANDS = -2715.27850554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40548903 eV
energy without entropy = -411.40507764 energy(sigma->0) = -411.40535190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14716
total energy-change (2. order) : 0.2897797E-01 (-0.2928917E-03)
number of electron 674.0000008 magnetization -1.4234873
augmentation part 200.5143821 magnetization -0.0777245
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.535247 electrons x Angstroem
Tr[quadrupol] -14385.236563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008381 eV
added-field ion interaction 28.391267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79299E+00 rms(broyden)= 0.79299E+00
rms(prec ) = 0.87709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6838
3.9024 1.9921 1.9921 1.2900 1.2900 1.6466 1.2621 1.2621 0.8627 0.8627
1.0044 1.0044 0.8985 0.8985 0.5041 0.5041 0.7392 0.7392 0.7220 0.6129
0.6129 0.0739 0.0739 0.4975 0.0207 0.0788 0.3804 0.3804 0.3277 0.3277
0.3249 0.2684 0.2684 0.1685 0.1872 0.1872 0.1725 0.1759 0.2807 0.2807
0.2441 0.2589 0.2534 0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.03517766
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403978.34601690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.74771532
PAW double counting = 60859.49120168 -59238.02910034
entropy T*S EENTRO = -0.00046994
eigenvalues EBANDS = -2710.96249947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.37651106 eV
energy without entropy = -411.37604112 energy(sigma->0) = -411.37635441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13971
total energy-change (2. order) :-0.7482575E-01 (-0.1935385E-03)
number of electron 674.0000008 magnetization -1.3077386
augmentation part 200.5185632 magnetization -0.0097140
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.533515 electrons x Angstroem
Tr[quadrupol] -14386.251751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008327 eV
added-field ion interaction 48.992968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78369E+00 rms(broyden)= 0.78369E+00
rms(prec ) = 0.86891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6711
4.3662 1.7887 1.7887 1.6994 1.1513 1.1513 0.8562 0.8562 1.0902 0.9704
0.9704 0.9294 0.7487 0.7487 0.1113 0.5248 0.5248 0.6547 0.6547 0.0335
0.5188 0.1202 0.1202 0.1051 0.4107 0.3904 0.3904 0.1986 0.1986 0.3361
0.3361 0.1711 0.1825 0.1769 0.2296 0.2643 0.2643 0.2584 0.2798 0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.63693301
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403976.52735570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.65732832
PAW double counting = 60863.09119018 -59241.62791636
entropy T*S EENTRO = -0.00061911
eigenvalues EBANDS = -2733.36837809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45133681 eV
energy without entropy = -411.45071770 energy(sigma->0) = -411.45113044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15624
total energy-change (2. order) : 0.1447537E-01 (-0.4659942E-03)
number of electron 674.0000008 magnetization -1.2729799
augmentation part 200.5023727 magnetization -0.0639017
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.500469 electrons x Angstroem
Tr[quadrupol] -14386.825174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007328 eV
added-field ion interaction 54.917671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76014E+00 rms(broyden)= 0.76014E+00
rms(prec ) = 0.84106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6861
4.8960 1.8527 1.8527 1.7043 0.9247 0.9247 1.1055 1.1055 1.0803 0.9721
0.9721 0.9433 0.6438 0.6438 0.7284 0.7284 0.1133 0.6574 0.6574 0.0176
0.1681 0.1681 0.5416 0.1034 0.4106 0.3816 0.3816 0.3506 0.1765 0.1765
0.1730 0.1865 0.2262 0.2262 0.3203 0.2730 0.2730 0.2864 0.2482 0.2602
0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.56263543
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403979.86696858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54888615
PAW double counting = 60871.37451197 -59249.90661536
entropy T*S EENTRO = -0.00085335
eigenvalues EBANDS = -2735.83593864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43686144 eV
energy without entropy = -411.43600809 energy(sigma->0) = -411.43657699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14937
total energy-change (2. order) : 0.1475965E-01 (-0.3262521E-03)
number of electron 674.0000008 magnetization -0.9792315
augmentation part 200.4905310 magnetization 0.1871383
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.479376 electrons x Angstroem
Tr[quadrupol] -14387.072110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006723 eV
added-field ion interaction 56.893993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74066E+00 rms(broyden)= 0.74066E+00
rms(prec ) = 0.81961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7003
5.1195 1.8628 1.8628 1.8683 1.0036 1.0036 1.3751 1.0689 1.0689 0.9923
0.9923 0.8165 0.8165 0.8053 0.7581 0.5857 0.5857 0.6671 0.6378 0.0606
0.0361 0.1513 0.1513 0.4185 0.4185 0.3929 0.3929 0.0909 0.3435 0.1834
0.1834 0.1714 0.1797 0.2057 0.3099 0.2313 0.2784 0.2784 0.2847 0.2557
0.2557 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.53956280
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403982.44819340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.45781796
PAW double counting = 60877.96999054 -59256.49898888
entropy T*S EENTRO = -0.00131386
eigenvalues EBANDS = -2735.12845787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.42210179 eV
energy without entropy = -411.42078793 energy(sigma->0) = -411.42166383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16710
total energy-change (2. order) : 0.1846017E+00 (-0.1317918E-02)
number of electron 674.0000008 magnetization -1.0056123
augmentation part 200.4246587 magnetization -0.0613955
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.437139 electrons x Angstroem
Tr[quadrupol] -14387.383603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005590 eV
added-field ion interaction 53.185419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62330E+00 rms(broyden)= 0.62320E+00
rms(prec ) = 0.68939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6985
5.3521 1.8733 1.8733 1.8547 1.1158 1.1158 1.3981 0.9308 0.9308 0.9032
0.9032 0.9800 0.9800 0.8359 0.6814 0.6814 0.6255 0.6255 0.0825 0.5018
0.5018 0.0330 0.4717 0.0457 0.1541 0.1541 0.3945 0.3945 0.3412 0.1714
0.1714 0.1912 0.1912 0.1753 0.1753 0.3104 0.3104 0.2696 0.2696 0.2851
0.2744 0.2488 0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.83212081
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403992.09561593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.36939630
PAW double counting = 60889.75517657 -59268.28439166
entropy T*S EENTRO = -0.00359779
eigenvalues EBANDS = -2721.49806931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23750007 eV
energy without entropy = -411.23390228 energy(sigma->0) = -411.23630081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12844
total energy-change (2. order) : 0.2318804E-02 (-0.1107101E-03)
number of electron 674.0000008 magnetization -1.0291611
augmentation part 200.2776515 magnetization -0.5155763
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.428263 electrons x Angstroem
Tr[quadrupol] -14387.409328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005366 eV
added-field ion interaction 52.105474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31341E+00 rms(broyden)= 0.31099E+00
rms(prec ) = 0.34809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6959
5.3950 1.8806 1.8806 1.8250 1.2891 1.2891 0.9436 0.9436 1.3050 0.9817
0.9817 0.8743 0.8743 0.8009 0.7233 0.7233 0.0561 0.0561 0.6195 0.5117
0.5117 0.5369 0.5158 0.0518 0.1444 0.1444 0.3013 0.3013 0.3921 0.3568
0.3568 0.3470 0.1755 0.1755 0.1926 0.1926 0.1705 0.1830 0.2759 0.2759
0.2855 0.2717 0.2574 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.75240108
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403993.96926944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.33663363
PAW double counting = 60891.10125964 -59269.63396819
entropy T*S EENTRO = -0.00562877
eigenvalues EBANDS = -2718.50409015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23518127 eV
energy without entropy = -411.22955250 energy(sigma->0) = -411.23330501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13038
total energy-change (2. order) :-0.4065440E-01 (-0.2291886E-03)
number of electron 674.0000008 magnetization -0.7853272
augmentation part 200.2652392 magnetization -0.2947983
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.429652 electrons x Angstroem
Tr[quadrupol] -14387.393920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005401 eV
added-field ion interaction 52.274412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29412E+00 rms(broyden)= 0.29392E+00
rms(prec ) = 0.32815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6830
3.2763 2.5280 2.0281 2.0281 1.4375 1.4375 1.2794 0.5869 0.5869 0.9713
0.6929 0.6929 0.9075 0.6833 0.6833 0.7370 0.7370 0.4480 0.4480 0.5534
0.0259 0.0259 0.4298 0.0835 0.3936 0.3433 0.1926 0.1926 0.2705 0.2705
0.1684 0.1684 0.1859 0.2793 0.2793 0.2419 0.2419 0.2802 0.2457 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.92130358
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403993.82901155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.31934434
PAW double counting = 60889.07424673 -59267.60703712
entropy T*S EENTRO = -0.00507317
eigenvalues EBANDS = -2718.83708942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.27583567 eV
energy without entropy = -411.27076250 energy(sigma->0) = -411.27414461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14663
total energy-change (2. order) : 0.1356221E-01 (-0.4209028E-03)
number of electron 674.0000008 magnetization -0.8758937
augmentation part 200.1842050 magnetization -0.6551855
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.418496 electrons x Angstroem
Tr[quadrupol] -14386.802654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005124 eV
added-field ion interaction 34.684819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20014E+00 rms(broyden)= 0.19894E+00
rms(prec ) = 0.21329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6780
3.2954 2.5421 2.0874 2.0874 1.4633 1.4633 1.2181 0.5417 0.5417 0.7326
0.7326 0.9918 0.9003 0.6837 0.6837 0.7409 0.7409 0.4790 0.4790 0.5534
0.0327 0.0327 0.0658 0.4247 0.4151 0.2199 0.2199 0.3196 0.3196 0.3182
0.1658 0.1658 0.1657 0.1803 0.2751 0.2751 0.2401 0.2401 0.2327 0.2773
0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.33198778
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404000.45717727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.31636444
PAW double counting = 60892.07005408 -59270.59998483
entropy T*S EENTRO = -0.00089629
eigenvalues EBANDS = -2694.61010231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.26227346 eV
energy without entropy = -411.26137717 energy(sigma->0) = -411.26197470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13040
total energy-change (2. order) :-0.1728704E-01 (-0.1820363E-03)
number of electron 674.0000008 magnetization -0.8653488
augmentation part 200.1838762 magnetization -0.6342503
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.423026 electrons x Angstroem
Tr[quadrupol] -14386.307512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005235 eV
added-field ion interaction 26.225146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21094E+00 rms(broyden)= 0.21089E+00
rms(prec ) = 0.22402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6767
3.5835 2.4210 2.0709 2.0709 1.3908 1.3908 1.2047 0.8957 0.8957 1.1123
0.4924 0.4924 0.8992 0.6768 0.6768 0.7418 0.7418 0.4665 0.4665 0.5560
0.0060 0.4357 0.0372 0.2797 0.2797 0.0965 0.0965 0.4152 0.3322 0.3039
0.3039 0.3086 0.3086 0.2632 0.2632 0.2075 0.2075 0.2473 0.2573 0.1671
0.1799 0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.87220281
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403998.78820499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.31086207
PAW double counting = 60889.48499332 -59268.01420430
entropy T*S EENTRO = 0.00096906
eigenvalues EBANDS = -2687.83365941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.27956050 eV
energy without entropy = -411.28052956 energy(sigma->0) = -411.27988352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9580
total energy-change (2. order) :-0.5587354E-02 (-0.1205853E-04)
number of electron 674.0000008 magnetization -0.9131185
augmentation part 200.1835497 magnetization -0.6884058
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.419788 electrons x Angstroem
Tr[quadrupol] -14386.026773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005155 eV
added-field ion interaction 21.014468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20998E+00 rms(broyden)= 0.20998E+00
rms(prec ) = 0.22257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6917
3.7988 2.5529 1.9187 1.9187 1.5054 1.5054 1.2761 1.0959 1.0959 0.5644
0.5644 0.9463 0.8966 0.6922 0.6922 0.7286 0.7286 0.4927 0.4927 0.5761
0.0246 0.0246 0.4535 0.4535 0.0856 0.4140 0.1509 0.1509 0.2606 0.2606
0.3453 0.3453 0.1671 0.1801 0.2190 0.2190 0.3117 0.3117 0.2945 0.2945
0.2170 0.2664 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.66160467
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403998.79224671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.30444867
PAW double counting = 60889.58535269 -59268.11443819
entropy T*S EENTRO = 0.00077760
eigenvalues EBANDS = -2682.61812752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28514786 eV
energy without entropy = -411.28592546 energy(sigma->0) = -411.28540706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12070
total energy-change (2. order) :-0.2523196E-02 (-0.8778471E-04)
number of electron 674.0000008 magnetization -0.9521874
augmentation part 200.1842320 magnetization -0.7279274
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.415620 electrons x Angstroem
Tr[quadrupol] -14385.944721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005054 eV
added-field ion interaction 18.325708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22528E+00 rms(broyden)= 0.22528E+00
rms(prec ) = 0.23760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7024
3.9063 2.2655 2.2655 2.0094 2.0094 1.2076 1.2076 1.2594 1.2594 0.5560
0.5560 0.9326 0.8911 0.7511 0.7511 0.6525 0.6525 0.4509 0.4509 0.5745
0.5162 0.5162 0.0003 0.0640 0.1231 0.1231 0.4187 0.4187 0.3040 0.3040
0.3621 0.1601 0.1687 0.1800 0.2147 0.2147 0.3257 0.2733 0.2733 0.2911
0.2911 0.2325 0.2523 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.97294694
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403999.11320050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.29905136
PAW double counting = 60889.39918916 -59267.92773806
entropy T*S EENTRO = 0.00134181
eigenvalues EBANDS = -2679.60674271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28767105 eV
energy without entropy = -411.28901287 energy(sigma->0) = -411.28811832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12429
total energy-change (2. order) :-0.3212083E-02 (-0.1008997E-03)
number of electron 674.0000008 magnetization -0.2452432
augmentation part 200.2568444 magnetization 0.2019065
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.416179 electrons x Angstroem
Tr[quadrupol] -14385.864408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005067 eV
added-field ion interaction 17.108595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29299E+00 rms(broyden)= 0.29237E+00
rms(prec ) = 0.32582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6622
2.6276 2.6276 2.3693 1.2224 1.2224 1.2606 1.2606 1.1393 1.1393 0.9114
0.9114 0.6603 0.6603 0.6971 0.5834 0.5834 0.5551 0.5551 0.3729 0.3729
0.0126 0.0888 0.0888 0.4451 0.4049 0.3586 0.3586 0.2882 0.2882 0.1640
0.1640 0.1632 0.1857 0.1857 0.1919 0.2417 0.2544 0.2729 0.3058 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.75582067
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -403998.35341704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.30363166
PAW double counting = 60887.69001384 -59266.21816506
entropy T*S EENTRO = -0.00587897
eigenvalues EBANDS = -2679.15036917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.29088313 eV
energy without entropy = -411.28500417 energy(sigma->0) = -411.28892348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17637
total energy-change (2. order) : 0.1900636E-01 (-0.5086712E-02)
number of electron 674.0000008 magnetization -0.2751806
augmentation part 200.1570916 magnetization -0.2275743
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.357744 electrons x Angstroem
Tr[quadrupol] -14386.459596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003744 eV
added-field ion interaction 14.706435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14682E+00 rms(broyden)= 0.14556E+00
rms(prec ) = 0.15373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6559
2.6279 2.6279 2.5587 1.2236 1.2236 1.2459 1.2459 1.1153 1.1153 0.9166
0.9166 0.7110 0.7110 0.6872 0.6490 0.6490 0.5386 0.5386 0.0325 0.0369
0.0369 0.4504 0.4504 0.3808 0.3808 0.1387 0.1387 0.3502 0.3502 0.1618
0.2228 0.2228 0.1879 0.1879 0.1904 0.3106 0.2928 0.2928 0.2475 0.2475
0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.35498325
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404012.64019644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.25466954
PAW double counting = 60907.47153695 -59285.98570247
entropy T*S EENTRO = -0.00252452
eigenvalues EBANDS = -2662.41212402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.27187678 eV
energy without entropy = -411.26935226 energy(sigma->0) = -411.27103527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14785
total energy-change (2. order) :-0.1184884E-01 (-0.2341060E-03)
number of electron 674.0000008 magnetization -0.2695539
augmentation part 200.1500108 magnetization -0.2255504
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.343299 electrons x Angstroem
Tr[quadrupol] -14386.564497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003448 eV
added-field ion interaction 14.112589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14458E+00 rms(broyden)= 0.14452E+00
rms(prec ) = 0.15060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6877
3.2047 3.2047 2.0233 1.7625 1.7625 1.1810 1.1810 1.0810 1.0810 0.9423
0.9423 0.7235 0.7235 0.7704 0.7704 0.4426 0.4426 0.5936 0.4490 0.4490
0.0001 0.0905 0.0905 0.4523 0.4523 0.1250 0.1250 0.2526 0.2526 0.3344
0.3344 0.3311 0.1676 0.1967 0.1967 0.1904 0.2300 0.2300 0.2932 0.2666
0.2666 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.76143327
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404016.01326856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.24799971
PAW double counting = 60907.54984228 -59286.06812000
entropy T*S EENTRO = -0.00253662
eigenvalues EBANDS = -2658.44655664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28372561 eV
energy without entropy = -411.28118900 energy(sigma->0) = -411.28288007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14063
total energy-change (2. order) : 0.1376477E-02 (-0.1492934E-03)
number of electron 674.0000008 magnetization -0.2699498
augmentation part 200.1384158 magnetization -0.2326621
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.323708 electrons x Angstroem
Tr[quadrupol] -14386.787947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003066 eV
added-field ion interaction 13.307253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13784E+00 rms(broyden)= 0.13783E+00
rms(prec ) = 0.14240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
3.6823 3.6823 1.9852 1.9852 1.7630 1.1838 1.1838 0.9764 0.9764 0.7314
0.7314 0.9020 0.9020 0.8803 0.8803 0.5180 0.5180 0.6012 0.6012 0.0025
0.4068 0.4068 0.0844 0.0844 0.0695 0.4302 0.4302 0.3260 0.3260 0.3352
0.3352 0.1561 0.1711 0.1977 0.1977 0.1900 0.3129 0.2303 0.2303 0.2620
0.2620 0.2824 0.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.95647951
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404022.21331987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.24704893
PAW double counting = 60908.74038751 -59287.26503114
entropy T*S EENTRO = -0.00247652
eigenvalues EBANDS = -2651.43291848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28234914 eV
energy without entropy = -411.27987261 energy(sigma->0) = -411.28152363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12344
total energy-change (2. order) : 0.4114142E-02 (-0.5156202E-04)
number of electron 674.0000008 magnetization -0.2594570
augmentation part 200.1317213 magnetization -0.2247596
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.310792 electrons x Angstroem
Tr[quadrupol] -14386.945756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002826 eV
added-field ion interaction 12.776270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13253E+00 rms(broyden)= 0.13253E+00
rms(prec ) = 0.13631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7212
3.7932 3.7932 1.9708 1.9708 1.7826 1.3050 1.3050 0.9762 0.9762 0.8819
0.8819 0.6004 0.6004 0.7334 0.7334 0.9068 0.8862 0.6464 0.6464 0.0011
0.0603 0.0603 0.3819 0.3819 0.4398 0.4398 0.3589 0.3589 0.1096 0.3763
0.1979 0.1979 0.1615 0.1691 0.1901 0.3179 0.3179 0.2249 0.2333 0.2890
0.2692 0.2692 0.2769 0.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.42573688
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404026.26713431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.24866384
PAW double counting = 60909.91149554 -59288.43980242
entropy T*S EENTRO = -0.00241129
eigenvalues EBANDS = -2646.84226417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.27823499 eV
energy without entropy = -411.27582371 energy(sigma->0) = -411.27743123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10501
total energy-change (2. order) :-0.1444458E-03 (-0.1657461E-04)
number of electron 674.0000008 magnetization -0.2717140
augmentation part 200.1280077 magnetization -0.2401693
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.302911 electrons x Angstroem
Tr[quadrupol] -14387.023206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002684 eV
added-field ion interaction 12.452310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12852E+00 rms(broyden)= 0.12852E+00
rms(prec ) = 0.13170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6877
3.3323 1.9061 1.9061 1.8507 1.7106 1.7106 1.2611 0.7203 0.7203 0.9166
0.9166 0.8817 0.8817 0.8092 0.6513 0.6352 0.5644 0.5644 0.0044 0.0428
0.0428 0.4467 0.4467 0.2702 0.2702 0.4156 0.2785 0.2785 0.3427 0.3427
0.1746 0.1857 0.1857 0.2101 0.2999 0.2999 0.2442 0.2700 0.2557 0.2616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.10191840
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404028.43735300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.24758246
PAW double counting = 60910.38484815 -59288.91710774
entropy T*S EENTRO = -0.00236212
eigenvalues EBANDS = -2644.34338653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.27837944 eV
energy without entropy = -411.27601732 energy(sigma->0) = -411.27759207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13347
total energy-change (2. order) : 0.3578179E-01 (-0.1146951E-03)
number of electron 674.0000008 magnetization -0.2791480
augmentation part 200.1243640 magnetization -0.2423098
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.296697 electrons x Angstroem
Tr[quadrupol] -14387.181430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002575 eV
added-field ion interaction 12.196861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13300E+00 rms(broyden)= 0.13300E+00
rms(prec ) = 0.13593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6974
3.3222 1.9358 1.9358 1.8513 1.8513 1.8228 1.2541 0.9924 0.9924 0.8955
0.8955 0.7486 0.7486 0.7719 0.7719 0.5940 0.5940 0.6113 0.5120 0.5120
0.0032 0.0471 0.0471 0.4316 0.2892 0.2892 0.2302 0.2302 0.3558 0.3558
0.3103 0.3103 0.1744 0.1865 0.1865 0.2149 0.3015 0.2450 0.2450 0.2609
0.2658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.84657827
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404031.76402556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.28318141
PAW double counting = 60912.21680038 -59290.75149236
entropy T*S EENTRO = -0.00233599
eigenvalues EBANDS = -2640.75878474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.24259765 eV
energy without entropy = -411.24026166 energy(sigma->0) = -411.24181899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11403
total energy-change (2. order) :-0.7444602E-02 (-0.2967674E-04)
number of electron 674.0000008 magnetization -0.2687658
augmentation part 200.1203795 magnetization -0.2365202
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.285675 electrons x Angstroem
Tr[quadrupol] -14387.279106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002388 eV
added-field ion interaction 11.743765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13152E+00 rms(broyden)= 0.13152E+00
rms(prec ) = 0.13386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7164
3.2294 2.4675 2.4675 1.8276 1.5553 1.5553 1.3604 1.1861 1.1861 0.9365
0.9365 0.8922 0.8922 0.6828 0.6828 0.6718 0.6718 0.6114 0.5167 0.5167
0.0045 0.0484 0.0484 0.4332 0.2966 0.2966 0.2169 0.2169 0.3656 0.3571
0.3121 0.3121 0.1743 0.1977 0.1834 0.1846 0.3026 0.2801 0.2629 0.2446
0.2518 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.39367001
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404034.30477513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.27198714
PAW double counting = 60913.41741863 -59291.95719926
entropy T*S EENTRO = -0.00228309
eigenvalues EBANDS = -2637.75634148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25004225 eV
energy without entropy = -411.24775916 energy(sigma->0) = -411.24928122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11648
total energy-change (2. order) :-0.7131791E-02 (-0.3574659E-04)
number of electron 674.0000008 magnetization -0.2705786
augmentation part 200.1156422 magnetization -0.2444681
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.274020 electrons x Angstroem
Tr[quadrupol] -14387.393099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002197 eV
added-field ion interaction 11.264622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12522E+00 rms(broyden)= 0.12522E+00
rms(prec ) = 0.12707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7359
3.1151 3.1151 2.1981 2.1981 1.7604 1.4018 1.4018 1.2781 1.1229 1.1229
1.0841 0.8886 0.8886 0.6903 0.6903 0.6349 0.6349 0.6271 0.5992 0.5992
0.0059 0.0466 0.0466 0.4322 0.3968 0.3968 0.2148 0.2148 0.2967 0.2967
0.1729 0.1776 0.1898 0.1898 0.3184 0.3184 0.3242 0.2219 0.3037 0.2499
0.2499 0.2674 0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.91471759
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404037.33402401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.26233706
PAW double counting = 60914.67387231 -59293.21708302
entropy T*S EENTRO = -0.00217054
eigenvalues EBANDS = -2634.24230436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25717404 eV
energy without entropy = -411.25500351 energy(sigma->0) = -411.25645053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10413
total energy-change (2. order) :-0.1136811E-01 (-0.1629245E-04)
number of electron 674.0000008 magnetization -0.2661109
augmentation part 200.1133817 magnetization -0.2426619
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.267111 electrons x Angstroem
Tr[quadrupol] -14387.435315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002087 eV
added-field ion interaction 10.980594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12067E+00 rms(broyden)= 0.12067E+00
rms(prec ) = 0.12219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7515
3.7618 3.2866 2.2326 2.2326 1.7543 1.4508 1.4508 1.3506 1.1109 1.1109
1.0417 0.9049 0.9049 0.6758 0.6758 0.6484 0.6484 0.5922 0.5922 0.5975
0.0021 0.0507 0.0507 0.4394 0.4394 0.3028 0.3028 0.4053 0.2309 0.2309
0.3715 0.3320 0.3218 0.3218 0.1865 0.1865 0.1725 0.1958 0.1793 0.2874
0.2495 0.2553 0.2634 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.63079947
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404038.69399510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.24948643
PAW double counting = 60915.19769836 -59293.74108617
entropy T*S EENTRO = -0.00215576
eigenvalues EBANDS = -2632.59677031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.26854215 eV
energy without entropy = -411.26638639 energy(sigma->0) = -411.26782357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10561
total energy-change (2. order) :-0.1234519E-01 (-0.2666926E-04)
number of electron 674.0000008 magnetization -0.2257798
augmentation part 200.1108318 magnetization -0.2012066
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.262895 electrons x Angstroem
Tr[quadrupol] -14387.458099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002022 eV
added-field ion interaction 10.807311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11098E+00 rms(broyden)= 0.11098E+00
rms(prec ) = 0.11234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7706
4.2773 3.3140 2.4050 2.4050 1.3904 1.3904 1.2527 1.2527 1.0516 1.0516
0.8719 0.8213 0.8213 0.5628 0.5628 0.6317 0.6317 0.5724 0.0066 0.0556
0.0556 0.4758 0.3553 0.3553 0.2524 0.2524 0.3937 0.3469 0.3469 0.1885
0.1885 0.1736 0.1805 0.3022 0.3096 0.2765 0.2765 0.2476 0.2560 0.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.45758110
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404039.75401117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.23745911
PAW double counting = 60915.32214143 -59293.86284586
entropy T*S EENTRO = -0.00210104
eigenvalues EBANDS = -2631.36659186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28088734 eV
energy without entropy = -411.27878630 energy(sigma->0) = -411.28018700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14624
total energy-change (2. order) :-0.3199553E-01 (-0.2022384E-03)
number of electron 674.0000008 magnetization -0.2205877
augmentation part 200.1027324 magnetization -0.2059737
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.241701 electrons x Angstroem
Tr[quadrupol] -14387.543826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001709 eV
added-field ion interaction 8.493731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87175E-01 rms(broyden)= 0.87169E-01
rms(prec ) = 0.87921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7752
4.2771 3.5832 2.4317 2.4317 1.3999 1.3999 1.2825 1.2825 1.0664 1.0664
0.8880 0.8136 0.8136 0.5603 0.5603 0.6859 0.6859 0.5717 0.4896 0.0049
0.0498 0.0498 0.3537 0.3537 0.2819 0.2819 0.4156 0.3932 0.3491 0.3491
0.1727 0.1807 0.1807 0.1834 0.2991 0.2787 0.2787 0.2748 0.2464 0.2562
0.2604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.14431450
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404044.84951892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.20418278
PAW double counting = 60917.39062038 -59295.93246664
entropy T*S EENTRO = -0.00189258
eigenvalues EBANDS = -2623.95560333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.31288287 eV
energy without entropy = -411.31099030 energy(sigma->0) = -411.31225202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11480
total energy-change (2. order) :-0.1249393E-01 (-0.3756710E-04)
number of electron 674.0000008 magnetization -0.2149029
augmentation part 200.1041333 magnetization -0.1976067
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.246315 electrons x Angstroem
Tr[quadrupol] -14387.418697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001775 eV
added-field ion interaction 7.920981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77315E-01 rms(broyden)= 0.77314E-01
rms(prec ) = 0.78202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7847
4.1893 3.9761 2.4103 2.4103 1.4465 1.4465 1.3045 1.3045 1.0864 1.0864
1.0409 0.8293 0.8293 0.5611 0.5611 0.7701 0.7701 0.0047 0.5462 0.5462
0.0442 0.0512 0.3748 0.3748 0.4523 0.2862 0.2862 0.3935 0.3691 0.3509
0.1706 0.1773 0.1773 0.1889 0.2393 0.2393 0.3014 0.2838 0.2838 0.2772
0.2568 0.2587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.57149888
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404043.15102579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.19037793
PAW double counting = 60917.34453112 -59295.87912010
entropy T*S EENTRO = -0.00191250
eigenvalues EBANDS = -2625.08720728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.32537681 eV
energy without entropy = -411.32346431 energy(sigma->0) = -411.32473931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13034
total energy-change (2. order) :-0.1972087E-01 (-0.1095453E-03)
number of electron 674.0000008 magnetization -0.1786151
augmentation part 200.1002179 magnetization -0.1569044
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.236452 electrons x Angstroem
Tr[quadrupol] -14387.946516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001636 eV
added-field ion interaction 17.480637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57642E-01 rms(broyden)= 0.57639E-01
rms(prec ) = 0.58270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8038
5.0472 3.8406 2.4906 2.4906 1.4449 1.4449 1.4616 1.1382 1.1382 1.2084
1.2084 0.8390 0.8390 0.5693 0.5693 0.7262 0.7262 0.6317 0.5611 0.0061
0.0530 0.0530 0.4836 0.4025 0.4025 0.2398 0.2398 0.4202 0.3947 0.3521
0.1661 0.1782 0.1782 0.2027 0.2027 0.2403 0.3083 0.2999 0.2872 0.2872
0.2761 0.2564 0.2598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.13129425
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404044.60205360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.16950632
PAW double counting = 60918.62704378 -59297.15576084
entropy T*S EENTRO = -0.00184345
eigenvalues EBANDS = -2633.20076508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.34509768 eV
energy without entropy = -411.34325423 energy(sigma->0) = -411.34448320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11809
total energy-change (2. order) :-0.1255579E-01 (-0.5662165E-04)
number of electron 674.0000008 magnetization -0.1009088
augmentation part 200.0994128 magnetization -0.0813791
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.233914 electrons x Angstroem
Tr[quadrupol] -14388.159777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001601 eV
added-field ion interaction 22.178415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44249E-01 rms(broyden)= 0.44246E-01
rms(prec ) = 0.44912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8346
5.8425 3.8632 2.5076 2.5076 1.8904 1.4487 1.4487 1.4393 1.4393 1.0073
1.0073 0.8836 0.8453 0.8453 0.7314 0.7314 0.5592 0.5592 0.5516 0.5516
0.0038 0.0550 0.0550 0.4064 0.4064 0.4613 0.3902 0.2406 0.2406 0.3634
0.1667 0.1770 0.1770 0.1904 0.2113 0.3017 0.3017 0.3008 0.2886 0.2886
0.2762 0.2493 0.2493 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.82910664
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404044.48584831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.15699143
PAW double counting = 60918.66662409 -59297.18902176
entropy T*S EENTRO = -0.00183275
eigenvalues EBANDS = -2638.02115374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.35765347 eV
energy without entropy = -411.35582072 energy(sigma->0) = -411.35704255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12672
total energy-change (2. order) :-0.1265802E-01 (-0.5922447E-04)
number of electron 674.0000008 magnetization -0.0087853
augmentation part 200.0982731 magnetization -0.0041021
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.238196 electrons x Angstroem
Tr[quadrupol] -14387.695958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001660 eV
added-field ion interaction 13.345422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34700E-01 rms(broyden)= 0.34696E-01
rms(prec ) = 0.37271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8037
4.9283 2.8332 2.8332 1.9522 1.8186 1.5712 1.4809 1.4809 1.1712 1.1712
0.8118 0.8118 0.6632 0.6632 0.4966 0.4966 0.6017 0.6017 0.5425 0.5425
0.0041 0.0476 0.0476 0.4452 0.3617 0.3495 0.3495 0.1736 0.1736 0.1687
0.2031 0.1935 0.3160 0.2405 0.2405 0.2879 0.2879 0.2671 0.2671 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.99605502
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404045.10671040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.14465268
PAW double counting = 60919.77567271 -59298.29530896
entropy T*S EENTRO = -0.00178000
eigenvalues EBANDS = -2628.57037348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.37031149 eV
energy without entropy = -411.36853149 energy(sigma->0) = -411.36971815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13210
total energy-change (2. order) :-0.1532844E-01 (-0.9793751E-04)
number of electron 674.0000008 magnetization 0.0008130
augmentation part 200.0952226 magnetization -0.0103104
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.233756 electrons x Angstroem
Tr[quadrupol] -14387.499291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001599 eV
added-field ion interaction 8.911967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21908E-01 rms(broyden)= 0.21897E-01
rms(prec ) = 0.25051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8068
5.0120 3.4057 2.5318 1.9768 1.9768 1.5413 1.5413 1.4222 1.1925 1.1925
0.7965 0.7965 0.6264 0.6264 0.6013 0.6013 0.5904 0.5904 0.5376 0.5376
0.0036 0.0484 0.0484 0.4391 0.3481 0.3481 0.3658 0.1742 0.1742 0.1692
0.1954 0.1954 0.3269 0.3133 0.2577 0.2577 0.2351 0.2567 0.2509 0.2865
0.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.56266053
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404046.73889762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.13377903
PAW double counting = 60919.76664519 -59298.28382968
entropy T*S EENTRO = -0.00176246
eigenvalues EBANDS = -2622.51171585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.38563992 eV
energy without entropy = -411.38387746 energy(sigma->0) = -411.38505244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10051
total energy-change (2. order) :-0.3868337E-02 (-0.1350970E-04)
number of electron 674.0000008 magnetization 0.0251742
augmentation part 200.0981123 magnetization 0.0127313
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.238868 electrons x Angstroem
Tr[quadrupol] -14387.282002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001669 eV
added-field ion interaction 6.968800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20546E-01 rms(broyden)= 0.20544E-01
rms(prec ) = 0.22754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8285
5.3347 4.2505 2.1942 1.9336 1.9336 1.6300 1.6300 1.3348 1.2159 1.2159
0.7179 0.7179 0.8082 0.8082 0.7964 0.7964 0.4825 0.4825 0.5166 0.5166
0.5125 0.0038 0.0470 0.0470 0.4381 0.3770 0.3770 0.1677 0.1745 0.1745
0.1895 0.2188 0.2188 0.3191 0.3191 0.2767 0.2767 0.2414 0.2517 0.2918
0.2757 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.61942312
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404044.57185242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.13019614
PAW double counting = 60918.98108936 -59297.49942915
entropy T*S EENTRO = -0.00180725
eigenvalues EBANDS = -2622.73460900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.38950826 eV
energy without entropy = -411.38770101 energy(sigma->0) = -411.38890584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12065
total energy-change (2. order) :-0.6229895E-02 (-0.4170981E-04)
number of electron 674.0000008 magnetization 0.0514190
augmentation part 200.1025515 magnetization 0.0369970
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.249906 electrons x Angstroem
Tr[quadrupol] -14387.505356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001827 eV
added-field ion interaction 15.492743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21518E-01 rms(broyden)= 0.21515E-01
rms(prec ) = 0.23426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8429
5.5707 4.4962 2.0409 1.9675 1.9675 1.7565 1.7565 1.3119 1.3119 0.9737
0.9737 1.0218 0.7495 0.7495 0.8269 0.5147 0.5147 0.6544 0.6544 0.0035
0.5059 0.5059 0.4810 0.0485 0.0485 0.4286 0.3733 0.3430 0.2936 0.2936
0.1696 0.1747 0.1758 0.1895 0.2160 0.2160 0.2474 0.3112 0.2811 0.2811
0.2723 0.2907 0.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.14320883
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404040.69558819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.12474488
PAW double counting = 60917.61589863 -59296.13397885
entropy T*S EENTRO = -0.00191967
eigenvalues EBANDS = -2635.13558472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.39573816 eV
energy without entropy = -411.39381849 energy(sigma->0) = -411.39509827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11188
total energy-change (2. order) :-0.5361472E-02 (-0.2824391E-04)
number of electron 674.0000008 magnetization 0.0652334
augmentation part 200.1058271 magnetization 0.0442184
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.259111 electrons x Angstroem
Tr[quadrupol] -14387.536286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001964 eV
added-field ion interaction 19.155770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24689E-01 rms(broyden)= 0.24687E-01
rms(prec ) = 0.27222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8472
5.7325 4.2633 2.1150 2.1150 1.9161 1.9161 1.8238 1.3170 1.3170 1.1629
1.1629 0.9313 0.6884 0.6884 0.7882 0.5580 0.5580 0.6716 0.6716 0.5431
0.5431 0.0033 0.0498 0.0498 0.5167 0.4379 0.3661 0.3661 0.2998 0.2998
0.1707 0.1720 0.1818 0.1893 0.2145 0.2145 0.3340 0.2445 0.2610 0.2866
0.2866 0.2938 0.2743 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.80609791
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404037.82581156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.12071039
PAW double counting = 60916.92804864 -59295.44745368
entropy T*S EENTRO = -0.00201391
eigenvalues EBANDS = -2641.66815837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40109963 eV
energy without entropy = -411.39908572 energy(sigma->0) = -411.40042833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9311
total energy-change (2. order) :-0.3226326E-02 (-0.1106658E-04)
number of electron 674.0000008 magnetization 0.0766526
augmentation part 200.1064058 magnetization 0.0557373
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.262775 electrons x Angstroem
Tr[quadrupol] -14387.518981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002020 eV
added-field ion interaction 20.210661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23865E-01 rms(broyden)= 0.23864E-01
rms(prec ) = 0.26397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8540
4.3298 4.7740 2.3264 2.3264 1.4748 1.4748 1.6531 1.6006 1.6006 1.0494
1.0494 0.7892 0.7892 0.7558 0.7180 0.7180 0.5110 0.5110 0.0129 0.0290
0.0557 0.4809 0.4557 0.4557 0.3500 0.3500 0.3673 0.3352 0.1713 0.1713
0.1859 0.1923 0.2216 0.2216 0.2426 0.3039 0.2710 0.2710 0.2878 0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.86093365
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404036.66224077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.11762776
PAW double counting = 60916.34354026 -59294.86274470
entropy T*S EENTRO = -0.00206885
eigenvalues EBANDS = -2643.88685424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40432596 eV
energy without entropy = -411.40225711 energy(sigma->0) = -411.40363634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11922
total energy-change (2. order) :-0.3472840E-03 (-0.6154518E-04)
number of electron 674.0000008 magnetization 0.0636707
augmentation part 200.1028197 magnetization 0.0462886
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.258593 electrons x Angstroem
Tr[quadrupol] -14387.402849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001956 eV
added-field ion interaction 17.574362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19573E-01 rms(broyden)= 0.19570E-01
rms(prec ) = 0.21405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8616
5.4136 4.1193 2.2364 2.2364 1.8748 1.8748 1.4718 1.4718 1.4761 1.0558
1.0558 0.7679 0.7679 0.5737 0.5737 0.8070 0.7200 0.7200 0.0136 0.0266
0.0564 0.4725 0.4725 0.4779 0.4438 0.1696 0.1696 0.3602 0.3271 0.3271
0.3418 0.1852 0.1916 0.2284 0.2284 0.2212 0.2654 0.2654 0.3008 0.2877
0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.22469825
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404037.47518968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.11479161
PAW double counting = 60916.65580149 -59295.17418597
entropy T*S EENTRO = -0.00205458
eigenvalues EBANDS = -2640.43601531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40467324 eV
energy without entropy = -411.40261865 energy(sigma->0) = -411.40398838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7735
total energy-change (2. order) :-0.1303418E-02 (-0.4318987E-05)
number of electron 674.0000008 magnetization 0.0594492
augmentation part 200.1018654 magnetization 0.0458037
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.257090 electrons x Angstroem
Tr[quadrupol] -14387.389976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001934 eV
added-field ion interaction 16.705145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18892E-01 rms(broyden)= 0.18892E-01
rms(prec ) = 0.20548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8784
5.6909 4.5494 2.3260 2.3260 1.9530 1.9530 1.4512 1.4512 1.4722 1.0923
1.0923 0.8945 0.6534 0.6534 0.7156 0.7156 0.6884 0.5921 0.5496 0.5496
0.0136 0.0267 0.0559 0.4688 0.4338 0.3999 0.1680 0.1709 0.1802 0.1914
0.3403 0.3403 0.3358 0.3358 0.2276 0.2276 0.2957 0.2650 0.2650 0.2854
0.2748 0.2224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.35550371
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404037.88050593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.11193394
PAW double counting = 60916.61279517 -59295.12963844
entropy T*S EENTRO = -0.00201848
eigenvalues EBANDS = -2639.16152757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40597666 eV
energy without entropy = -411.40395818 energy(sigma->0) = -411.40530383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7781
total energy-change (2. order) :-0.1811187E-02 (-0.4254419E-05)
number of electron 674.0000008 magnetization 0.0619503
augmentation part 200.1018975 magnetization 0.0515316
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.259544 electrons x Angstroem
Tr[quadrupol] -14387.425948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001971 eV
added-field ion interaction 17.639014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19660E-01 rms(broyden)= 0.19660E-01
rms(prec ) = 0.21391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8887
5.5398 5.0770 2.2313 2.2313 2.2384 1.4570 1.4570 1.6784 1.6784 1.1343
1.0878 1.0878 0.7770 0.7770 0.8207 0.6044 0.6044 0.6743 0.6743 0.0139
0.0256 0.0560 0.4693 0.4693 0.4517 0.4517 0.3645 0.3546 0.3277 0.3277
0.1681 0.1707 0.1802 0.1916 0.2275 0.2275 0.2239 0.2638 0.2638 0.3032
0.2959 0.2829 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.28933606
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404037.51883227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.10880751
PAW double counting = 60916.14950205 -59294.66491973
entropy T*S EENTRO = -0.00203456
eigenvalues EBANDS = -2640.45712784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40778785 eV
energy without entropy = -411.40575329 energy(sigma->0) = -411.40710966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7074
total energy-change (2. order) :-0.5988894E-03 (-0.2272971E-05)
number of electron 674.0000008 magnetization 0.0535131
augmentation part 200.1012205 magnetization 0.0441397
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.259942 electrons x Angstroem
Tr[quadrupol] -14387.549768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001977 eV
added-field ion interaction 19.992764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19692E-01 rms(broyden)= 0.19692E-01
rms(prec ) = 0.21394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8957
5.3484 5.3484 2.3988 2.3988 2.1670 1.6968 1.6968 1.4826 1.4826 1.3787
1.0865 1.0865 0.7877 0.7877 0.8410 0.6148 0.6148 0.7141 0.7141 0.0147
0.0250 0.0568 0.4952 0.4532 0.4532 0.4716 0.3895 0.3468 0.3468 0.3307
0.3307 0.1680 0.1708 0.1791 0.1907 0.2282 0.2282 0.2226 0.2633 0.2633
0.2972 0.2880 0.2774 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.64308006
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404037.59639732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.10665482
PAW double counting = 60916.18318683 -59294.69833941
entropy T*S EENTRO = -0.00201896
eigenvalues EBANDS = -2642.73203369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40838673 eV
energy without entropy = -411.40636777 energy(sigma->0) = -411.40771375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6674
total energy-change (2. order) :-0.3178340E-03 (-0.1236287E-05)
number of electron 674.0000008 magnetization 0.0554900
augmentation part 200.1007207 magnetization 0.0477701
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.259294 electrons x Angstroem
Tr[quadrupol] -14387.635564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001967 eV
added-field ion interaction 21.490168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18972E-01 rms(broyden)= 0.18972E-01
rms(prec ) = 0.20590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8202
5.4831 3.9612 2.1387 1.9822 1.6148 1.6148 1.4898 1.4898 0.9970 0.9970
0.8616 0.8616 0.5940 0.5940 0.6604 0.6604 0.0003 0.5602 0.5602 0.0448
0.4491 0.4491 0.1051 0.4129 0.1660 0.1736 0.1840 0.1880 0.3720 0.3489
0.3347 0.3347 0.2163 0.2375 0.2971 0.2925 0.2925 0.2589 0.2589 0.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.14049315
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404037.65223097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.10519458
PAW double counting = 60916.33045626 -59294.84559285
entropy T*S EENTRO = -0.00200543
eigenvalues EBANDS = -2644.17250024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40870457 eV
energy without entropy = -411.40669913 energy(sigma->0) = -411.40803609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 141) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7826
total energy-change (2. order) : 0.5101790E-03 (-0.7079003E-05)
number of electron 674.0000008 magnetization 0.0442399
augmentation part 200.1003028 magnetization 0.0380566
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.259270 electrons x Angstroem
Tr[quadrupol] -14387.710261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001967 eV
added-field ion interaction 23.035355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20698E-01 rms(broyden)= 0.20697E-01
rms(prec ) = 0.22109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8364
5.5410 4.4858 2.2190 2.0216 1.6429 1.6429 1.4770 1.4770 1.1647 1.0143
1.0143 0.5993 0.5993 0.8137 0.7218 0.0008 0.6450 0.5966 0.0443 0.5380
0.1034 0.4489 0.4489 0.4207 0.4207 0.1656 0.1736 0.1835 0.1880 0.2123
0.3598 0.3427 0.3427 0.2397 0.3185 0.2984 0.2911 0.2911 0.2581 0.2581
0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.68568111
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404037.54064602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.10318518
PAW double counting = 60916.73589519 -59295.24978717
entropy T*S EENTRO = -0.00199103
eigenvalues EBANDS = -2645.82801259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40819439 eV
energy without entropy = -411.40620336 energy(sigma->0) = -411.40753071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 142) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7046
total energy-change (2. order) :-0.1956697E-03 (-0.1734929E-05)
number of electron 674.0000008 magnetization 0.0397401
augmentation part 200.1002695 magnetization 0.0354837
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.259053 electrons x Angstroem
Tr[quadrupol] -14387.705688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001963 eV
added-field ion interaction 23.016053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20278E-01 rms(broyden)= 0.20278E-01
rms(prec ) = 0.21543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8683
6.1063 4.9670 2.5527 2.0379 1.6418 1.6418 1.4546 1.4546 1.3881 1.0509
1.0509 0.6011 0.6011 0.8080 0.7584 0.0008 0.6240 0.6240 0.0448 0.5454
0.4867 0.4867 0.4333 0.4333 0.1180 0.3720 0.3720 0.1656 0.1728 0.1828
0.1866 0.2122 0.3399 0.3399 0.3229 0.2391 0.2977 0.2899 0.2831 0.2572
0.2572 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.66638218
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404037.23599622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.10185203
PAW double counting = 60916.93425970 -59295.44776828
entropy T*S EENTRO = -0.00199952
eigenvalues EBANDS = -2646.11260088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40839006 eV
energy without entropy = -411.40639054 energy(sigma->0) = -411.40772355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 143) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6163
total energy-change (2. order) :-0.3863469E-03 (-0.6641356E-06)
number of electron 674.0000008 magnetization 0.0380269
augmentation part 200.1005933 magnetization 0.0351224
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.259687 electrons x Angstroem
Tr[quadrupol] -14387.656263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001973 eV
added-field ion interaction 22.297554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20654E-01 rms(broyden)= 0.20654E-01
rms(prec ) = 0.21873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8844
6.6609 5.0542 2.8501 2.0412 1.6221 1.6221 1.4603 1.4603 1.4587 1.0253
1.0253 0.5969 0.5969 0.8242 0.8242 0.0006 0.6846 0.6846 0.0443 0.5353
0.5353 0.5394 0.1181 0.4391 0.4391 0.4004 0.1656 0.1728 0.1844 0.1813
0.2110 0.3653 0.3465 0.3255 0.3255 0.3284 0.3013 0.2943 0.2440 0.2443
0.2699 0.2658 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.94787353
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404036.80904402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.10099883
PAW double counting = 60916.96839334 -59295.48188836
entropy T*S EENTRO = -0.00199849
eigenvalues EBANDS = -2645.82059218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40877641 eV
energy without entropy = -411.40677792 energy(sigma->0) = -411.40811024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 144) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4717
total energy-change (2. order) :-0.2324478E-03 (-0.2908639E-06)
number of electron 674.0000008 magnetization 0.0383731
augmentation part 200.1006575 magnetization 0.0359539
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.259945 electrons x Angstroem
Tr[quadrupol] -14387.653895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001977 eV
added-field ion interaction 22.319783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20784E-01 rms(broyden)= 0.20784E-01
rms(prec ) = 0.22004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8972
7.2294 5.0931 2.8718 2.0444 1.6349 1.6349 1.5437 1.4369 1.4369 1.1117
1.0176 1.0176 0.5970 0.5970 0.8133 0.7221 0.6757 0.0004 0.0448 0.5755
0.5103 0.5103 0.5240 0.1178 0.4374 0.4374 0.3811 0.3811 0.1657 0.1723
0.1845 0.1792 0.2194 0.2194 0.3397 0.3286 0.3286 0.3139 0.2961 0.2913
0.2541 0.2607 0.2607 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.97009879
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404036.68196680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.10065377
PAW double counting = 60916.99460661 -59295.50819979
entropy T*S EENTRO = -0.00200614
eigenvalues EBANDS = -2645.96967622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40900885 eV
energy without entropy = -411.40700271 energy(sigma->0) = -411.40834014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 145) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4152
total energy-change (2. order) :-0.1703214E-03 (-0.1736531E-06)
number of electron 674.0000008 magnetization 0.0413698
augmentation part 200.1007120 magnetization 0.0390569
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.260218 electrons x Angstroem
Tr[quadrupol] -14387.652530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001981 eV
added-field ion interaction 22.343206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20925E-01 rms(broyden)= 0.20925E-01
rms(prec ) = 0.22163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8477
7.5060 2.4468 2.4468 2.0429 1.7711 1.4770 1.2506 1.2506 1.1366 1.1366
0.9777 0.8697 0.7545 0.6866 0.6866 0.0063 0.6366 0.5616 0.0515 0.4619
0.4419 0.3775 0.3775 0.3373 0.3373 0.1702 0.1702 0.1971 0.1843 0.1837
0.2485 0.2485 0.2645 0.2645 0.2842 0.2966 0.3559 0.3456 0.3287 0.3357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.99351767
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404036.60319887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.10052405
PAW double counting = 60916.97476631 -59295.48840345
entropy T*S EENTRO = -0.00200376
eigenvalues EBANDS = -2646.07186207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40917918 eV
energy without entropy = -411.40717542 energy(sigma->0) = -411.40851126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 146) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5143
total energy-change (2. order) :-0.1623035E-03 (-0.3498863E-06)
number of electron 674.0000008 magnetization 0.0420713
augmentation part 200.1009034 magnetization 0.0396233
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.260945 electrons x Angstroem
Tr[quadrupol] -14387.647813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001992 eV
added-field ion interaction 22.405575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21326E-01 rms(broyden)= 0.21326E-01
rms(prec ) = 0.22604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8629
7.8523 2.5305 2.5305 2.2494 1.8224 1.5037 1.3049 1.3049 1.1806 1.0538
1.0538 0.7967 0.7967 0.7376 0.7376 0.0033 0.6512 0.0511 0.5617 0.5129
0.4681 0.3393 0.3393 0.4141 0.4141 0.1687 0.1687 0.1799 0.1856 0.1931
0.2209 0.3566 0.3566 0.2554 0.2665 0.2665 0.3275 0.3275 0.3114 0.2975
0.2864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.05587554
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404036.44705249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.10049064
PAW double counting = 60916.90239615 -59295.41618313
entropy T*S EENTRO = -0.00200967
eigenvalues EBANDS = -2646.29033945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40934148 eV
energy without entropy = -411.40733181 energy(sigma->0) = -411.40867159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 147) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3539
total energy-change (2. order) :-0.3281515E-04 (-0.9076355E-07)
number of electron 674.0000008 magnetization 0.0430764
augmentation part 200.1009728 magnetization 0.0405886
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.261166 electrons x Angstroem
Tr[quadrupol] -14387.646141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001995 eV
added-field ion interaction 22.424576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21450E-01 rms(broyden)= 0.21450E-01
rms(prec ) = 0.22743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8740
8.1252 2.5639 2.5639 2.5525 1.8536 1.4919 1.3667 1.3667 1.1803 1.0092
1.0092 0.8809 0.8359 0.7710 0.7710 0.0058 0.6666 0.0510 0.5456 0.5456
0.4613 0.4613 0.4075 0.4075 0.3382 0.3382 0.1690 0.1690 0.1784 0.1858
0.1919 0.2213 0.3564 0.3564 0.2453 0.3298 0.3190 0.3123 0.2650 0.2650
0.2868 0.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.07487297
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404036.38501684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.10049495
PAW double counting = 60916.88872518 -59295.40252271
entropy T*S EENTRO = -0.00201063
eigenvalues EBANDS = -2646.37139815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40937429 eV
energy without entropy = -411.40736366 energy(sigma->0) = -411.40870408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 148) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3571
total energy-change (2. order) :-0.2388289E-04 (-0.7608447E-07)
number of electron 674.0000008 magnetization 0.0438374
augmentation part 200.1010378 magnetization 0.0412444
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.261337 electrons x Angstroem
Tr[quadrupol] -14387.645028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001998 eV
added-field ion interaction 22.439252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21586E-01 rms(broyden)= 0.21586E-01
rms(prec ) = 0.22886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8826
8.1530 2.8102 2.4541 2.4541 1.8938 1.6444 1.6444 1.4203 1.1705 1.0476
1.0476 0.9854 0.7931 0.7931 0.7938 0.0076 0.6659 0.0509 0.5418 0.5418
0.5239 0.3522 0.3522 0.4755 0.4121 0.4121 0.1695 0.1721 0.1759 0.1871
0.1871 0.2187 0.3979 0.2496 0.2661 0.2661 0.2855 0.2895 0.3126 0.3126
0.3442 0.3442 0.3340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.08954658
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404036.33132840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.10052208
PAW double counting = 60916.88489963 -59295.39874948
entropy T*S EENTRO = -0.00201210
eigenvalues EBANDS = -2646.43975743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40939818 eV
energy without entropy = -411.40738607 energy(sigma->0) = -411.40872748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 149) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) :-0.4919682E-05 (-0.4656877E-07)
number of electron 674.0000008 magnetization 0.0438374
augmentation part 200.1010378 magnetization 0.0412444
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.261446 electrons x Angstroem
Tr[quadrupol] -14387.644229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002000 eV
added-field ion interaction 22.448658 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.09895076
Ewald energy TEWEN = 354218.73684762
-Hartree energ DENC = -404036.29616874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.10056218
PAW double counting = 60916.87328709 -59295.38714353
entropy T*S EENTRO = -0.00201335
eigenvalues EBANDS = -2646.48435844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40940310 eV
energy without entropy = -411.40738975 energy(sigma->0) = -411.40873198
--------------------------------------------------------------------------------------------------------
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 -74.0858 2 -74.0757 3 -74.0868 4 -74.0787 5 -74.0784
6 -74.0702 7 -74.0804 8 -74.0772 9 -74.0858 10 -74.0842
11 -74.0884 12 -74.0831 13 -74.0820 14 -74.0817 15 -74.0814
16 -74.0787 17 -74.6097 18 -74.6005 19 -74.5983 20 -74.5906
21 -74.5949 22 -74.5918 23 -74.5857 24 -74.6057 25 -74.5976
26 -74.5935 27 -74.5890 28 -74.5961 29 -74.6159 30 -74.6118
31 -74.5941 32 -74.6097 33 -74.5882 34 -74.5638 35 -74.6180
36 -74.5942 37 -74.5829 38 -74.5868 39 -74.5911 40 -74.5943
41 -74.5794 42 -74.5774 43 -74.5729 44 -74.5829 45 -74.5658
46 -74.5917 47 -74.6212 48 -74.5790 49 -74.0641 50 -74.0568
51 -74.0877 52 -74.0711 53 -74.0934 54 -74.0566 55 -74.0489
56 -74.0793 57 -74.0649 58 -74.0544 59 -74.0626 60 -74.0861
61 -74.0806 62 -74.0755 63 -74.0718 64 -74.0777 65 -37.8652
66 -38.9552 67 -39.5314 68 -40.3712 69 -76.5811 70 -76.5495
71 -75.6278 72 -75.7296 73 -94.5631
E-fermi : -0.4145 XC(G=0): -5.1441 alpha+bet : -5.3505
Fermi energy: -0.4144517336
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2046 1.00000
2 -21.0753 1.00000
3 -19.3303 1.00000
4 -18.7254 1.00000
5 -11.5066 1.00000
6 -10.0347 1.00000
7 -8.7305 1.00000
8 -8.6506 1.00000
9 -8.3639 1.00000
10 -8.1978 1.00000
11 -8.1960 1.00000
12 -8.1941 1.00000
13 -8.1929 1.00000
14 -8.1889 1.00000
15 -8.1810 1.00000
16 -7.5476 1.00000
17 -7.5061 1.00000
18 -7.2664 1.00000
19 -7.2637 1.00000
20 -7.2620 1.00000
21 -7.1263 1.00000
22 -7.1215 1.00000
23 -7.1208 1.00000
24 -7.1082 1.00000
25 -7.1001 1.00000
26 -7.0983 1.00000
27 -7.0956 1.00000
28 -7.0923 1.00000
29 -7.0899 1.00000
30 -6.6659 1.00000
31 -6.6615 1.00000
32 -6.6590 1.00000
33 -6.5018 1.00000
34 -6.4367 1.00000
35 -6.3588 1.00000
36 -6.3576 1.00000
37 -6.3552 1.00000
38 -6.3546 1.00000
39 -6.3510 1.00000
40 -6.3492 1.00000
41 -6.3446 1.00000
42 -6.3435 1.00000
43 -6.3428 1.00000
44 -6.3405 1.00000
45 -6.3392 1.00000
46 -6.3378 1.00000
47 -6.3376 1.00000
48 -6.3255 1.00000
49 -6.2801 1.00000
50 -6.2437 1.00000
51 -6.2371 1.00000
52 -6.2276 1.00000
53 -6.1986 1.00000
54 -6.1952 1.00000
55 -6.1895 1.00000
56 -6.1879 1.00000
57 -6.1859 1.00000
58 -6.1848 1.00000
59 -6.0373 1.00000
60 -5.9921 1.00000
61 -5.9862 1.00000
62 -5.9841 1.00000
63 -5.9795 1.00000
64 -5.9754 1.00000
65 -5.8851 1.00000
66 -5.8695 1.00000
67 -5.8686 1.00000
68 -5.8659 1.00000
69 -5.8627 1.00000
70 -5.8610 1.00000
71 -5.8041 1.00000
72 -5.5194 1.00000
73 -5.5160 1.00000
74 -5.5154 1.00000
75 -5.5124 1.00000
76 -5.5104 1.00000
77 -5.5091 1.00000
78 -5.4207 1.00000
79 -5.4130 1.00000
80 -5.4033 1.00000
81 -5.3628 1.00000
82 -5.3565 1.00000
83 -5.3555 1.00000
84 -5.3529 1.00000
85 -5.3510 1.00000
86 -5.3441 1.00000
87 -5.3168 1.00000
88 -5.3149 1.00000
89 -5.3114 1.00000
90 -5.3080 1.00000
91 -5.3061 1.00000
92 -5.3026 1.00000
93 -4.9744 1.00000
94 -4.9095 1.00000
95 -4.9056 1.00000
96 -4.9018 1.00000
97 -4.8936 1.00000
98 -4.8904 1.00000
99 -4.8839 1.00000
100 -4.8509 1.00000
101 -4.8480 1.00000
102 -4.8456 1.00000
103 -4.8432 1.00000
104 -4.8419 1.00000
105 -4.8410 1.00000
106 -4.8388 1.00000
107 -4.8381 1.00000
108 -4.8373 1.00000
109 -4.8356 1.00000
110 -4.8298 1.00000
111 -4.7755 1.00000
112 -4.7133 1.00000
113 -4.7085 1.00000
114 -4.7068 1.00000
115 -4.7043 1.00000
116 -4.7004 1.00000
117 -4.6897 1.00000
118 -4.4545 1.00000
119 -4.4230 1.00000
120 -4.4183 1.00000
121 -4.4149 1.00000
122 -4.4112 1.00000
123 -4.4085 1.00000
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spin component 2
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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
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy 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) -37.83295
E6 (eV) : -20.0151
E8 (eV) : -17.8178
% 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 389916.01436388913.68447************ -496.60259 -131.90808 121.07664
Hartree400051.18351399291.61061************ -326.84062 -98.69519 116.42028
E(xc) -2988.83329 -2989.92988 -3007.64635 -0.76445 -0.14220 -0.05640
Local ************************807709.14656 812.74424 230.26627 -239.58414
n-local 308.70807 310.98765 248.44604 1.61414 0.79749 0.41133
augment 3335.85195 3336.60510 3449.43070 0.24642 -1.03450 -0.16470
Kinetic 9852.83712 9852.23347 10158.01121 11.34865 -0.04847 1.43463
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.78867 -39.71218 -26.82085 0.03224 0.00638 -0.02289
-------------------------------------------------------------------------------------
Total -70.15656 -68.29243 1.33849 1.77802 -0.75830 -0.48526
in kB -36.34510 -35.37937 0.69341 0.92112 -0.39284 -0.25139
external pressure = -23.68 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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-.742E+02 0.388E+02 -.176E+04 0.774E+02 -.337E+02 0.178E+04 -.187E+01 -.307E+01 -.190E+02 0.197E+00 -.752E-01 -.273E+00
-----------------------------------------------------------------------------------------------
-.492E+02 -.143E+02 -.796E+01 0.540E-12 0.114E-12 -.150E-10 0.486E+02 0.144E+02 0.176E+00 0.584E+00 -.123E+00 0.778E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00744 6.36659 0.03664 -0.004970 0.009770 -0.078093
9.62121 8.76666 0.03439 0.000319 0.000733 -0.084271
8.23550 6.36589 0.03796 0.006639 0.010777 -0.068175
6.84913 8.76723 0.03719 0.014059 0.005517 -0.096538
12.39314 3.96534 0.03764 0.000502 -0.001233 -0.072002
11.00681 1.56520 0.03775 0.006789 0.009551 -0.087827
9.62168 3.96568 0.03717 0.001311 0.006206 -0.095989
2.69108 1.56568 0.03667 0.001624 0.009675 -0.084443
15.16505 8.76661 0.04047 -0.001240 0.013363 -0.095007
13.77970 6.36670 0.03933 -0.021973 0.000270 -0.104334
12.39347 8.76666 0.03765 -0.016288 0.000865 -0.088485
5.46261 6.36686 0.03980 0.017559 -0.006774 -0.101309
8.23591 1.56465 0.03782 -0.000533 0.005690 -0.091010
6.84968 3.96582 0.03806 0.002994 0.003335 -0.067640
5.46450 1.56587 0.03793 -0.008394 -0.001072 -0.069405
4.07764 3.96641 0.03810 0.000595 -0.009031 -0.086856
12.39432 7.16477 2.32118 -0.032925 -0.001892 0.002630
11.00778 4.76542 2.32060 0.002475 -0.003767 0.000043
9.62128 7.16553 2.32234 0.002487 0.014669 0.029737
13.78153 4.76625 2.32391 0.009820 -0.021136 0.018288
11.00682 9.56626 2.32078 -0.016229 -0.011800 0.016667
4.07830 2.36777 2.32367 0.016182 -0.007900 0.025730
8.23567 9.56673 2.31968 0.024139 0.004639 -0.030984
12.39562 2.36717 2.32474 0.040307 0.008667 0.037601
8.23391 4.76579 2.32232 -0.014359 0.018271 0.021886
6.84794 7.16455 2.32212 0.012606 -0.011759 0.047175
5.46208 4.76628 2.32523 0.002560 -0.015518 0.032138
15.16472 7.16285 2.32201 0.016638 -0.025386 0.046916
9.62132 2.36545 2.32081 0.009457 -0.008869 0.004925
13.77936 9.56532 2.32108 -0.011529 0.006096 0.031997
6.84803 2.36661 2.32347 -0.035628 -0.004411 0.012263
16.55066 9.56358 2.32226 0.011335 -0.030519 0.059867
5.46320 3.16167 4.58174 0.031600 0.005498 0.072186
4.07953 5.55888 4.57877 -0.017525 0.011724 -0.004478
2.69936 3.16241 4.58186 -0.005208 -0.018189 0.103604
12.39105 5.55700 4.56688 -0.020951 -0.001519 0.098869
6.85328 0.76132 4.56941 0.010308 0.001434 0.124324
11.00699 7.95882 4.57013 -0.005433 0.002857 0.080780
4.07703 0.75763 4.56957 0.007402 -0.010797 0.066315
13.77904 7.96153 4.56517 0.002522 0.024594 0.112140
9.62011 5.55495 4.57241 0.007670 -0.011363 0.118388
8.23771 3.15911 4.56580 0.015478 -0.019433 0.142471
6.84929 5.55889 4.58077 0.025267 -0.026143 0.046586
11.00646 3.15742 4.56963 -0.008313 0.015057 0.130042
8.23438 7.96105 4.56930 0.005170 0.015790 0.061245
1.30312 0.76016 4.56656 0.001000 -0.002773 0.095313
5.46271 7.95607 4.57623 0.017421 -0.000255 0.110857
9.62095 0.76207 4.57060 -0.013922 -0.006426 0.131561
6.87087 3.93669 6.87466 -0.023271 -0.036621 -0.023322
5.46379 1.53691 6.86655 -0.002297 0.039590 0.018091
4.06543 3.94199 6.88269 -0.010027 0.077781 -0.150214
8.23773 1.55084 6.89142 0.006725 0.023235 0.118302
5.46885 6.37047 6.86901 0.014388 -0.042359 -0.226625
15.15879 8.76121 6.87051 -0.000581 -0.005556 0.014955
13.75769 6.36241 6.85644 -0.003067 0.018753 -0.115061
12.38946 8.75251 6.87206 0.006352 0.022312 -0.028259
2.68687 1.54030 6.86769 0.007429 0.013480 0.020715
12.38277 3.94981 6.87021 -0.005334 0.012684 0.007041
11.00777 1.54968 6.87456 -0.011889 0.006094 -0.034924
9.62455 3.94775 6.89151 -0.028114 -0.015712 0.115989
9.62121 8.74834 6.87339 -0.002315 -0.000202 -0.021491
8.24876 6.35669 6.87977 -0.015117 -0.075496 0.236729
6.85521 8.75703 6.87026 0.005518 0.002234 0.002313
11.00473 6.35170 6.87616 -0.008694 -0.009346 -0.036831
8.19224 3.34459 9.28664 0.559414 1.408517 0.767856
8.06747 5.48072 8.94457 -0.233557 -0.920515 1.717973
5.55302 4.74034 9.43724 -0.148772 0.033929 0.126969
4.79417 6.03397 9.39722 -0.308681 0.671083 0.255330
7.55411 4.89472 9.72923 0.769117 0.408228 -4.818945
4.68573 5.11231 9.12923 0.166930 -0.616767 -0.146568
8.96564 3.58711 10.94107 -3.085660 -0.718841 -0.034834
6.16144 4.99194 11.29718 0.817662 -2.242492 2.047575
7.61257 4.43117 11.38284 1.445024 1.998906 -0.288465
-----------------------------------------------------------------------------------
total drift: 0.002713 -0.009642 -0.004237
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -449.2423544726 eV
energy without entropy= -449.2403411225 energy(sigma->0) = -449.24168336
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.202 7.793
2 0.376 0.215 7.203 7.793
3 0.375 0.215 7.202 7.793
4 0.376 0.215 7.203 7.794
5 0.376 0.215 7.203 7.794
6 0.376 0.215 7.205 7.796
7 0.376 0.215 7.203 7.794
8 0.375 0.215 7.203 7.794
9 0.376 0.216 7.203 7.795
10 0.376 0.216 7.203 7.795
11 0.376 0.216 7.202 7.794
12 0.376 0.216 7.203 7.794
13 0.376 0.215 7.203 7.794
14 0.376 0.215 7.203 7.794
15 0.376 0.215 7.203 7.794
16 0.376 0.215 7.203 7.794
17 0.367 0.276 7.198 7.841
18 0.367 0.276 7.198 7.840
19 0.366 0.275 7.198 7.840
20 0.366 0.275 7.200 7.841
21 0.366 0.275 7.199 7.840
22 0.366 0.275 7.199 7.840
23 0.366 0.275 7.200 7.841
24 0.366 0.275 7.197 7.839
25 0.366 0.275 7.199 7.840
26 0.366 0.275 7.199 7.840
27 0.366 0.275 7.199 7.841
28 0.366 0.276 7.199 7.842
29 0.367 0.276 7.197 7.839
30 0.367 0.276 7.197 7.840
31 0.366 0.275 7.199 7.840
32 0.367 0.276 7.197 7.840
33 0.365 0.274 7.196 7.835
34 0.366 0.273 7.201 7.840
35 0.366 0.275 7.192 7.834
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.366 0.274 7.198 7.837
40 0.366 0.274 7.198 7.838
41 0.365 0.273 7.199 7.837
42 0.366 0.273 7.199 7.838
43 0.366 0.273 7.199 7.838
44 0.366 0.274 7.199 7.838
45 0.366 0.272 7.202 7.840
46 0.366 0.274 7.198 7.838
47 0.366 0.275 7.192 7.834
48 0.366 0.273 7.199 7.838
49 0.368 0.213 7.218 7.799
50 0.375 0.214 7.205 7.794
51 0.357 0.210 7.211 7.777
52 0.373 0.215 7.201 7.789
53 0.363 0.215 7.216 7.793
54 0.375 0.214 7.205 7.794
55 0.374 0.212 7.213 7.799
56 0.376 0.215 7.201 7.792
57 0.375 0.214 7.204 7.793
58 0.375 0.213 7.205 7.793
59 0.375 0.214 7.203 7.792
60 0.372 0.216 7.203 7.790
61 0.376 0.215 7.201 7.793
62 0.382 0.223 7.208 7.814
63 0.375 0.215 7.203 7.793
64 0.376 0.215 7.202 7.792
65 0.615 0.101 0.034 0.750
66 0.991 0.510 0.244 1.745
67 1.141 0.659 0.351 2.150
68 1.186 0.653 0.366 2.205
69 0.153 0.624 0.000 0.778
70 0.148 0.639 0.000 0.787
71 0.158 0.603 0.000 0.762
72 0.157 0.616 0.000 0.772
73 0.534 0.634 0.089 1.257
--------------------------------------------------
tot 28.78 20.70 461.97 511.45
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 0.000
2 -0.000 -0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 -0.000 -0.000 0.000 0.000
6 -0.000 -0.000 -0.000 -0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 -0.000 -0.000 0.000 0.000
10 -0.000 -0.000 0.000 0.000
11 -0.000 -0.000 0.000 0.000
12 -0.000 -0.000 0.000 0.000
13 0.000 -0.000 0.000 0.000
14 -0.000 -0.000 0.000 0.000
15 -0.000 -0.000 0.000 0.000
16 -0.000 -0.000 0.000 0.000
17 -0.000 -0.000 0.000 0.000
18 -0.000 -0.000 0.000 0.000
19 -0.000 -0.000 0.000 0.000
20 -0.000 -0.000 0.000 0.000
21 -0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 -0.000 -0.000 0.000 0.000
25 -0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 -0.000 -0.000 0.000 0.000
28 -0.000 -0.000 0.000 0.000
29 -0.000 -0.000 0.000 0.000
30 -0.000 -0.000 0.000 0.000
31 -0.000 0.000 0.000 0.000
32 -0.000 -0.000 0.000 0.000
33 0.000 -0.000 0.000 0.000
34 -0.000 -0.000 0.000 0.000
35 -0.000 -0.000 0.000 0.000
36 -0.000 -0.000 0.000 0.000
37 0.000 -0.000 0.000 0.000
38 -0.000 -0.000 0.000 0.000
39 -0.000 -0.000 -0.000 -0.000
40 -0.000 -0.000 0.000 0.000
41 0.000 -0.000 0.000 0.000
42 0.000 -0.000 0.000 0.000
43 0.000 -0.000 0.000 0.000
44 0.000 -0.000 0.000 0.000
45 -0.000 -0.000 -0.000 -0.000
46 -0.000 -0.000 0.000 0.000
47 -0.000 -0.000 0.000 0.000
48 0.000 -0.000 0.000 0.000
49 0.000 0.000 0.000 0.000
50 -0.000 0.000 -0.000 -0.000
51 0.000 -0.000 0.000 0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 -0.000 0.000 0.000
54 0.000 0.000 0.000 0.000
55 0.000 -0.000 0.000 0.000
56 -0.000 0.000 0.000 0.000
57 -0.000 -0.000 -0.000 -0.000
58 -0.000 0.000 0.000 0.000
59 -0.000 0.000 -0.000 -0.000
60 0.000 0.000 0.000 0.000
61 -0.000 0.000 -0.000 -0.000
62 0.000 0.000 0.000 0.000
63 -0.000 -0.000 -0.000 -0.000
64 0.000 0.000 0.000 0.000
65 -0.002 -0.000 0.000 -0.003
66 -0.000 0.000 0.000 -0.000
67 -0.000 -0.000 0.000 -0.000
68 0.000 0.000 0.000 0.000
69 0.000 0.000 -0.000 0.000
70 0.000 0.000 -0.000 0.000
71 0.000 0.001 -0.000 0.001
72 0.000 0.000 0.000 0.000
73 0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 14939.642
User time (sec): 11836.117
System time (sec): 3103.525
Elapsed time (sec): 14964.932
Maximum memory used (kb): 216788.
Average memory used (kb): N/A
Minor page faults: 497383
Major page faults: 7
Voluntary context switches: 5998