iterations/neb0_image03_iter53_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 2024.09.22 11:11:04
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 2 2.77 10 2.77 7 2.77 5 2.77 11 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 1 2.77 10 2.77 6 2.77 16 2.77 8 2.77 20 2.79 18 2.79
24 2.80
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 25 2.79 18 2.79
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 2 2.77 5 2.77 4 2.77 23 2.79 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 10 2.77 12 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.78 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 10 2.78 27 2.79 26 2.79
28 2.80
13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 7 2.77 6 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 13 2.77 7 2.77 15 2.77 3 2.77 16 2.77 12 2.77 27 2.78 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 8 2.77 13 2.77 16 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 19 2.77 21 2.77 40 2.77 36 2.77 38 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 25 2.77 20 2.77 24 2.77 29 2.77 19 2.77 17 2.77
44 2.78 7 2.79 5 2.79 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 17 2.77 21 2.77 38 2.77 18 2.77 23 2.77 26 2.78
25 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.75 18 2.77 24 2.77 36 2.77 17 2.77 28 2.77 27 2.77 22 2.78
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 30 2.77 17 2.77 39 2.77 19 2.77 37 2.77 23 2.77 31 2.77 22 2.77
38 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.75 35 2.77 27 2.77 23 2.77 31 2.77 21 2.77 39 2.77 24 2.77
20 2.78 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.75 24 2.77 22 2.77 21 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.79 2 2.80
24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 20 2.77 18 2.77 29 2.77 46 2.77 32 2.77
22 2.77 6 2.79 8 2.80 5 2.80
25 0.495 0.495 0.080- 43 2.74 41 2.76 42 2.77 18 2.77 29 2.77 31 2.77 27 2.78 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.74 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 19 2.78 25 2.78
23 2.78 3 2.79 4 2.79 12 2.79
27 0.244 0.496 0.079- 43 2.75 34 2.76 22 2.77 20 2.77 31 2.77 33 2.77 28 2.77 26 2.77
25 2.78 14 2.78 16 2.79 12 2.79
28 0.994 0.746 0.080- 34 2.75 40 2.77 32 2.77 17 2.77 26 2.77 20 2.77 30 2.77 27 2.77
47 2.77 9 2.79 12 2.80 10 2.80
29 0.745 0.246 0.080- 42 2.74 44 2.76 30 2.77 31 2.77 25 2.77 32 2.77 18 2.77 24 2.77
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 31 2.77 37 2.77 21 2.77 29 2.77 17 2.77 28 2.77 32 2.77
48 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 33 2.75 42 2.76 30 2.77 29 2.77 22 2.77 25 2.77 21 2.77 27 2.77
37 2.77 13 2.79 15 2.80 14 2.80
32 0.995 0.996 0.080- 47 2.76 48 2.76 46 2.76 26 2.77 28 2.77 29 2.77 30 2.77 24 2.77
23 2.78 9 2.80 6 2.80 4 2.80
33 0.328 0.328 0.157- 49 2.74 22 2.75 31 2.75 39 2.76 37 2.77 27 2.77 35 2.78 34 2.78
43 2.78 51 2.79 42 2.79 50 2.83
34 0.077 0.579 0.157- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.78 40 2.78 33 2.78 53 2.78
43 2.78 47 2.78 51 2.80 55 2.81
35 0.077 0.328 0.157- 24 2.75 44 2.75 51 2.75 46 2.76 22 2.77 39 2.77 36 2.77 34 2.78
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 55 2.77 20 2.77 34 2.77 38 2.77 35 2.77
44 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.76 33 2.77 30 2.77 21 2.77 38 2.77 39 2.77 42 2.77 31 2.77
48 2.78 52 2.79 50 2.80 56 2.80
38 0.578 0.829 0.158- 41 2.77 37 2.77 19 2.77 17 2.77 40 2.77 21 2.77 36 2.77 45 2.77
39 2.77 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.158- 45 2.75 33 2.76 21 2.77 37 2.77 35 2.77 46 2.77 22 2.77 38 2.77
23 2.77 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.158- 30 2.76 48 2.76 37 2.76 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 62 2.75 36 2.76 25 2.76 19 2.76 38 2.77 43 2.78 42 2.78
44 2.78 60 2.78 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.74 49 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.78
60 2.78 33 2.79 43 2.79 52 2.81
43 0.328 0.579 0.156- 25 2.74 26 2.74 27 2.75 47 2.78 49 2.78 41 2.78 34 2.78 53 2.78
33 2.78 45 2.79 42 2.79 62 2.79
44 0.829 0.327 0.158- 35 2.75 24 2.76 46 2.76 60 2.76 29 2.76 48 2.77 42 2.77 36 2.77
18 2.78 41 2.78 58 2.80 59 2.82
45 0.327 0.831 0.157- 23 2.75 62 2.75 39 2.75 46 2.75 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.80 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.75 44 2.76 35 2.76 32 2.76 47 2.77 48 2.77 39 2.77 24 2.77
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 46 2.77 45 2.77 40 2.77 26 2.77 28 2.77
43 2.78 34 2.78 63 2.81 54 2.81
48 0.829 0.078 0.158- 42 2.76 47 2.76 32 2.76 40 2.76 44 2.77 46 2.77 30 2.77 29 2.78
37 2.78 52 2.79 59 2.80 54 2.80
49 0.412 0.410 0.234- 33 2.74 42 2.75 50 2.77 52 2.77 43 2.78 53 2.79 51 2.79 60 2.80
62 2.83
50 0.412 0.160 0.237- 61 2.75 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 37 2.80 39 2.80
33 2.83
51 0.160 0.410 0.235- 58 2.75 35 2.75 57 2.76 50 2.78 33 2.79 55 2.79 49 2.79 34 2.80
53 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.79 48 2.79 37 2.79
42 2.81
53 0.161 0.663 0.235- 47 2.75 54 2.77 63 2.78 34 2.78 43 2.78 49 2.79 55 2.79 62 2.80
51 2.80
54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.909 0.663 0.235- 64 2.75 56 2.76 36 2.77 54 2.77 58 2.77 40 2.77 51 2.79 53 2.79
34 2.81
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.76 52 2.77 64 2.77 54 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 58 2.77 50 2.78 46 2.79 39 2.81
35 2.82
58 0.911 0.411 0.237- 60 2.74 51 2.75 64 2.77 59 2.77 55 2.77 57 2.77 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 63 2.76 60 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.664 0.411 0.235- 58 2.74 59 2.76 44 2.76 64 2.77 66 2.78 42 2.78 41 2.78 52 2.79
49 2.80 62 2.81
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.76 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.15 61 2.74 45 2.75 64 2.75 41 2.75 63 2.76 43 2.79 53 2.80
60 2.81 49 2.83
63 0.161 0.913 0.237- 57 2.75 62 2.76 59 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.81 36 2.81
41 2.82
65 0.535 0.422 0.331- 69 1.02 71 1.51 66 1.67 73 1.92
66 0.464 0.570 0.301- 69 1.00 65 1.67 62 2.15 60 2.78
67 0.249 0.501 0.328- 70 0.98 68 1.57
68 0.107 0.641 0.327- 70 0.98 67 1.57
69 0.445 0.504 0.319- 66 1.00 65 1.02
70 0.153 0.543 0.318- 68 0.98 67 0.98
71 0.588 0.340 0.375- 65 1.51
72 0.350 0.457 0.402-
73 0.469 0.472 0.393- 65 1.92
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)
0.660673830 0.662980330 0.000836000
0.411021560 0.912919630 0.000666370
0.410974100 0.663097660 0.000900830
0.160769400 0.912942140 0.001011070
0.910666130 0.412997860 0.000932010
0.911086100 0.162729940 0.001270100
0.660898540 0.412949590 0.000988720
0.160986020 0.163047760 0.000912720
0.910770820 0.913003890 0.001156830
0.910494500 0.663115320 0.000712070
0.660708640 0.912964450 0.000846160
0.160906570 0.663019140 0.000739810
0.660881370 0.162808670 0.001080430
0.411193050 0.412724210 0.000921250
0.410940620 0.162736880 0.000951400
0.160911920 0.412742240 0.000736780
0.744231540 0.745930980 0.079818560
0.744553050 0.495622460 0.079887860
0.494661120 0.745967910 0.079814640
0.994232580 0.495778460 0.079545470
0.494643750 0.995764790 0.079993030
0.244845910 0.245790760 0.079939440
0.244612530 0.996165720 0.079657100
0.994683010 0.245691730 0.080054970
0.494887680 0.495440030 0.079745730
0.244374650 0.745827830 0.079680650
0.244480880 0.495554320 0.079317280
0.994313900 0.745817400 0.079733090
0.744655960 0.245525250 0.080071130
0.744253130 0.995919410 0.080128990
0.494819510 0.245582240 0.080011170
0.994509650 0.995583210 0.080376930
0.328129760 0.327850910 0.157051770
0.077437040 0.578512260 0.156509610
0.077446340 0.328174390 0.157434080
0.827598940 0.578342010 0.157405030
0.577890390 0.078568520 0.157935760
0.578040810 0.828684130 0.157766500
0.327923150 0.078839150 0.157777400
0.827516020 0.829533810 0.157538270
0.578846400 0.578549110 0.157127770
0.579751640 0.327574570 0.157212100
0.328091580 0.579044700 0.156303960
0.829465940 0.327370390 0.157596690
0.326845150 0.831208960 0.156859050
0.078034740 0.078745350 0.157952870
0.077747020 0.829259890 0.157692510
0.828507220 0.078361490 0.158089100
0.411587280 0.410375560 0.233965390
0.411747840 0.160465320 0.237256050
0.159717780 0.410399730 0.235108530
0.662167800 0.160599460 0.236764710
0.160957830 0.662639510 0.234578940
0.911086510 0.911651080 0.237362210
0.909077550 0.662614350 0.235457790
0.661047470 0.911736930 0.237188270
0.161198670 0.160973610 0.237114860
0.911143620 0.411494360 0.237065420
0.911699340 0.161102730 0.237441540
0.663925100 0.411067770 0.235298680
0.411333360 0.912857170 0.237043700
0.411591570 0.666029470 0.234102470
0.161155300 0.912746140 0.237192950
0.661563750 0.661977000 0.237180840
0.534743460 0.421889910 0.331379950
0.464138730 0.569606690 0.300812860
0.249299440 0.501237630 0.328465840
0.106850730 0.641039880 0.327171130
0.444697060 0.503859660 0.318729320
0.152903610 0.543377860 0.318037280
0.587817630 0.340412020 0.375448960
0.349967200 0.456648570 0.401585080
0.468831390 0.472155190 0.393337550
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)
0.66067383 0.66298033 0.00083600
0.41102156 0.91291963 0.00066637
0.41097410 0.66309766 0.00090083
0.16076940 0.91294214 0.00101107
0.91066613 0.41299786 0.00093201
0.91108610 0.16272994 0.00127010
0.66089854 0.41294959 0.00098872
0.16098602 0.16304776 0.00091272
0.91077082 0.91300389 0.00115683
0.91049450 0.66311532 0.00071207
0.66070864 0.91296445 0.00084616
0.16090657 0.66301914 0.00073981
0.66088137 0.16280867 0.00108043
0.41119305 0.41272421 0.00092125
0.41094062 0.16273688 0.00095140
0.16091192 0.41274224 0.00073678
0.74423154 0.74593098 0.07981856
0.74455305 0.49562246 0.07988786
0.49466112 0.74596791 0.07981464
0.99423258 0.49577846 0.07954547
0.49464375 0.99576479 0.07999303
0.24484591 0.24579076 0.07993944
0.24461253 0.99616572 0.07965710
0.99468301 0.24569173 0.08005497
0.49488768 0.49544003 0.07974573
0.24437465 0.74582783 0.07968065
0.24448088 0.49555432 0.07931728
0.99431390 0.74581740 0.07973309
0.74465596 0.24552525 0.08007113
0.74425313 0.99591941 0.08012899
0.49481951 0.24558224 0.08001117
0.99450965 0.99558321 0.08037693
0.32812976 0.32785091 0.15705177
0.07743704 0.57851226 0.15650961
0.07744634 0.32817439 0.15743408
0.82759894 0.57834201 0.15740503
0.57789039 0.07856852 0.15793576
0.57804081 0.82868413 0.15776650
0.32792315 0.07883915 0.15777740
0.82751602 0.82953381 0.15753827
0.57884640 0.57854911 0.15712777
0.57975164 0.32757457 0.15721210
0.32809158 0.57904470 0.15630396
0.82946594 0.32737039 0.15759669
0.32684515 0.83120896 0.15685905
0.07803474 0.07874535 0.15795287
0.07774702 0.82925989 0.15769251
0.82850722 0.07836149 0.15808910
0.41158728 0.41037556 0.23396539
0.41174784 0.16046532 0.23725605
0.15971778 0.41039973 0.23510853
0.66216780 0.16059946 0.23676471
0.16095783 0.66263951 0.23457894
0.91108651 0.91165108 0.23736221
0.90907755 0.66261435 0.23545779
0.66104747 0.91173693 0.23718827
0.16119867 0.16097361 0.23711486
0.91114362 0.41149436 0.23706542
0.91169934 0.16110273 0.23744154
0.66392510 0.41106777 0.23529868
0.41133336 0.91285717 0.23704370
0.41159157 0.66602947 0.23410247
0.16115530 0.91274614 0.23719295
0.66156375 0.66197700 0.23718084
0.53474346 0.42188991 0.33137995
0.46413873 0.56960669 0.30081286
0.24929944 0.50123763 0.32846584
0.10685073 0.64103988 0.32717113
0.44469706 0.50385966 0.31872932
0.15290361 0.54337786 0.31803728
0.58781763 0.34041202 0.37544896
0.34996720 0.45664857 0.40158508
0.46883139 0.47215519 0.39333755
position of ions in cartesian coordinates (Angst):
11.00002189 6.36562980 0.02428782
9.61767819 8.76543109 0.01935966
8.23227659 6.36675635 0.02617128
6.84328253 8.76564722 0.02937402
12.38589616 3.96541400 0.02707714
11.00320482 1.56245745 0.03689947
9.61648051 3.96495054 0.02872470
2.68868274 1.56550901 0.02651672
15.15881490 8.76624012 0.03360870
13.77050676 6.36692591 0.02068735
12.38618211 8.76586144 0.02458299
5.45936785 6.36600243 0.02149326
8.22964666 1.56321338 0.03138910
6.84677156 3.96278654 0.02676453
5.45818082 1.56252408 0.02764046
4.07202988 3.96295966 0.02140524
12.38625051 7.16208349 2.31892168
11.00224248 4.75873711 2.32093501
9.61949316 7.16243807 2.31880779
13.77127901 4.76023495 2.31098775
11.00403691 9.56087192 2.32399045
4.07711050 2.35996894 2.32243353
8.23418854 9.56472146 2.31423087
12.38992979 2.35901810 2.32578996
8.23321643 4.75698550 2.31680579
6.84381580 7.16109309 2.31491506
5.45761506 4.75808286 2.30435828
15.15825877 7.16099294 2.31643857
9.61698225 2.35741963 2.32625944
13.77228805 9.56235651 2.32794042
6.84738666 2.35796683 2.32451746
16.54499312 9.55912847 2.33514367
5.45536642 3.14787246 4.56273270
4.06549000 5.55460655 4.54698164
2.67785783 3.15097836 4.57383973
12.38151551 5.55297188 4.57299575
6.84255304 0.75437851 4.58841474
11.00244854 7.95664087 4.58349733
4.07269170 0.75697697 4.58381400
13.77306518 7.96479910 4.57686670
9.62476925 5.55496036 4.56494068
8.24354093 3.14521917 4.56739067
6.84742314 5.55971879 4.54100702
11.01096632 3.14325873 4.57856394
8.23146387 7.98088312 4.55713372
1.30168414 0.75607635 4.58891183
5.45893347 7.96216905 4.58134774
9.61996889 0.75239070 4.59286964
6.83812273 3.94023589 6.79725886
5.45453811 1.54071362 6.89286047
4.04580498 3.94046796 6.83046984
8.23166253 1.54200157 6.87858586
5.45783171 6.36235740 6.81508397
15.15481569 8.75325107 6.89594468
13.75202008 6.36211583 6.84061668
12.38313399 8.75407536 6.89089130
2.67954242 1.54559398 6.88875856
12.38285547 3.95097809 6.88732221
11.00098339 1.54683373 6.89824940
9.63960390 3.94688217 6.83599415
9.62078884 8.76483138 6.88669119
8.25537476 6.39490623 6.80124137
6.84647445 8.76376532 6.89102726
11.00432644 6.35599629 6.89067544
8.26737208 4.05079134 9.62738678
8.30344504 5.46909939 8.73933909
5.54254309 4.81265137 9.54272485
4.73821530 6.15496777 9.50511040
7.72343188 4.83782689 9.25985546
4.70741448 5.21726232 9.23975003
8.40413150 3.26847841 10.90769780
6.41145920 4.38452789 11.66701512
7.81525464 4.53341526 11.42740449
--------------------------------------------------------------------------------------------------------
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 4612 (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 : 9000
total energy-change (2. order) : 0.4230250E+04 (-0.2539003E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14414.940228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005082 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737427
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404507.99055770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30972326
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00479371
eigenvalues EBANDS = 2469.28244274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.25004114 eV
energy without entropy = 4230.24524743 energy(sigma->0) = 4230.24844324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4333955E+04 (-0.3932295E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14414.940228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005082 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737427
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404507.99055770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30972326
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00227781
eigenvalues EBANDS = -1864.66500272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.70447584 eV
energy without entropy = -103.70219803 energy(sigma->0) = -103.70371657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3227231E+03 (-0.3019560E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14414.940228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005082 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737427
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404507.99055770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30972326
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01111807
eigenvalues EBANDS = -2187.40154604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.42762328 eV
energy without entropy = -426.43874134 energy(sigma->0) = -426.43132930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8503677E+01 (-0.8404991E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14414.940228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005082 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737427
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404507.99055770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30972326
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01122094
eigenvalues EBANDS = -2195.90532565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.93130002 eV
energy without entropy = -434.94252096 energy(sigma->0) = -434.93504033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2893467E+00 (-0.2885560E+00)
number of electron 674.0000009 magnetization 69.8709339
augmentation part 188.3234664 magnetization 53.6416637
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14414.940228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99944E+01 rms(broyden)= 0.99940E+01
rms(prec ) = 0.10070E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737427
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404507.99055770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30972326
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01133387
eigenvalues EBANDS = -2196.19478532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22064675 eV
energy without entropy = -435.23198062 energy(sigma->0) = -435.22442471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9709
total energy-change (2. order) : 0.4707495E+02 (-0.1117932E+02)
number of electron 674.0000010 magnetization 67.2133003
augmentation part 199.3666867 magnetization 50.2321508
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.854313 electrons x Angstroem
Tr[quadrupol] -14401.674316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021352 eV
added-field ion interaction 7.242613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73533E+01 rms(broyden)= 0.73527E+01
rms(prec ) = 0.79092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8962
0.8962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.87355294
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403669.36390197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.06843202
PAW double counting = 52099.76303242 -50391.86964055
entropy T*S EENTRO = 0.00730206
eigenvalues EBANDS = -2909.75881018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.14569210 eV
energy without entropy = -388.15299416 energy(sigma->0) = -388.14812612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11383
total energy-change (2. order) :-0.4303453E+03 (-0.4618990E+02)
number of electron 674.0000009 magnetization 65.7049325
augmentation part 181.1393584 magnetization 47.1823978
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.493675 electrons x Angstroem
Tr[quadrupol] -14407.016794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.233643 eV
added-field ion interaction -326.298125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15487E+02 rms(broyden)= 0.15487E+02
rms(prec ) = 0.20761E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5914
1.0476 0.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1026.12052462
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404433.14076842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.19012970
PAW double counting = 55960.13507314 -54284.74088836
entropy T*S EENTRO = 0.00251801
eigenvalues EBANDS = -2201.19197192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -818.49104206 eV
energy without entropy = -818.49356007 energy(sigma->0) = -818.49188139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10001
total energy-change (2. order) : 0.3203366E+03 (-0.1121911E+02)
number of electron 674.0000010 magnetization 62.8404619
augmentation part 195.5215113 magnetization 50.9846860
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.076701 electrons x Angstroem
Tr[quadrupol] -14415.340551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.126170 eV
added-field ion interaction 91.959106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92209E+01 rms(broyden)= 0.92206E+01
rms(prec ) = 0.10306E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6182
1.3768 0.3155 0.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1445.48522814
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404203.36017286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.04959605
PAW double counting = 57950.77706369 -56299.86798915
entropy T*S EENTRO = -0.00661999
eigenvalues EBANDS = -2505.36590731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.15446026 eV
energy without entropy = -498.14784027 energy(sigma->0) = -498.15225360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) : 0.6334362E+02 (-0.6650803E+01)
number of electron 674.0000010 magnetization 60.2616789
augmentation part 199.5356123 magnetization 50.3697881
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.677570 electrons x Angstroem
Tr[quadrupol] -14393.295630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013431 eV
added-field ion interaction -23.938852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64552E+01 rms(broyden)= 0.64550E+01
rms(prec ) = 0.88142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7064
1.6685 0.6736 0.3644 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.70000928
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403576.79992680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.69248885
PAW double counting = 60756.73035618 -59135.99020191
entropy T*S EENTRO = -0.01552876
eigenvalues EBANDS = -2927.26237332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81083531 eV
energy without entropy = -434.79530655 energy(sigma->0) = -434.80565906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10336
total energy-change (2. order) : 0.5351756E+02 (-0.3864692E+01)
number of electron 674.0000010 magnetization 58.0025682
augmentation part 199.5704786 magnetization 42.5940667
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.473526 electrons x Angstroem
Tr[quadrupol] -14428.332011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.178995 eV
added-field ion interaction -65.250418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33012E+01 rms(broyden)= 0.33010E+01
rms(prec ) = 0.48507E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7133
1.6631 0.7255 0.7255 0.3311 0.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.22287953
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404371.22494203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.71862497
PAW double counting = 61080.00376977 -59452.06854562
entropy T*S EENTRO = -0.00798569
eigenvalues EBANDS = -2049.07142193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.29327984 eV
energy without entropy = -381.28529415 energy(sigma->0) = -381.29061794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10534
total energy-change (2. order) :-0.9877920E+01 (-0.2132408E+01)
number of electron 674.0000010 magnetization 56.3966381
augmentation part 200.3111152 magnetization 40.7850794
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.683328 electrons x Angstroem
Tr[quadrupol] -14436.005880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013661 eV
added-field ion interaction -30.258699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49510E+01 rms(broyden)= 0.49507E+01
rms(prec ) = 0.66119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7052
2.1161 0.7251 0.4935 0.4935 0.1220 0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.37993326
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404466.98458071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.70560133
PAW double counting = 61510.35483788 -59883.80161443
entropy T*S EENTRO = 0.01516679
eigenvalues EBANDS = -1995.97488562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.17120033 eV
energy without entropy = -391.18636712 energy(sigma->0) = -391.17625593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9938
total energy-change (2. order) : 0.2021512E+02 (-0.5711870E+00)
number of electron 674.0000010 magnetization 55.3593952
augmentation part 200.5672094 magnetization 39.9262625
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.581468 electrons x Angstroem
Tr[quadrupol] -14430.400570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009891 eV
added-field ion interaction -25.748175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25138E+01 rms(broyden)= 0.25137E+01
rms(prec ) = 0.30858E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6649
2.0367 0.6055 0.6055 0.5033 0.5033 0.1219 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.89422645
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404368.10323408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34451350
PAW double counting = 62311.43060374 -60694.25072977
entropy T*S EENTRO = -0.00457517
eigenvalues EBANDS = -2069.40122385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.95607801 eV
energy without entropy = -370.95150285 energy(sigma->0) = -370.95455296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10128
total energy-change (2. order) : 0.9003791E+00 (-0.1940372E+00)
number of electron 674.0000010 magnetization 54.2844260
augmentation part 200.9604174 magnetization 37.7221144
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.159882 electrons x Angstroem
Tr[quadrupol] -14423.897129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000748 eV
added-field ion interaction -5.648716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16405E+01 rms(broyden)= 0.16405E+01
rms(prec ) = 0.19788E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6258
2.0491 0.5599 0.5599 0.5669 0.5669 0.1219 0.3378 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.00282875
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404213.53913183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28073368
PAW double counting = 62232.35682014 -60614.92502990
entropy T*S EENTRO = -0.00680520
eigenvalues EBANDS = -2242.35945575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.05569895 eV
energy without entropy = -370.04889375 energy(sigma->0) = -370.05343055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10291
total energy-change (2. order) :-0.4411303E+01 (-0.1667932E+00)
number of electron 674.0000010 magnetization 52.1937951
augmentation part 200.9980093 magnetization 36.5003372
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.077415 electrons x Angstroem
Tr[quadrupol] -14419.071854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000175 eV
added-field ion interaction 2.735110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13284E+01 rms(broyden)= 0.13284E+01
rms(prec ) = 0.14382E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6549
2.1063 0.7847 0.7847 0.5011 0.5011 0.5183 0.1219 0.3155 0.2600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.38722688
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404115.13592246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.46552499
PAW double counting = 62272.64487722 -60655.36861114
entropy T*S EENTRO = -0.01225234
eigenvalues EBANDS = -2349.58218669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.46700237 eV
energy without entropy = -374.45475003 energy(sigma->0) = -374.46291826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10585
total energy-change (2. order) :-0.6932233E+01 (-0.1885062E+00)
number of electron 674.0000010 magnetization 49.9466501
augmentation part 201.0679748 magnetization 34.2074416
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.371554 electrons x Angstroem
Tr[quadrupol] -14412.836154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004039 eV
added-field ion interaction 10.910009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12921E+01 rms(broyden)= 0.12920E+01
rms(prec ) = 0.15013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6997
2.1769 0.9661 0.9661 0.5914 0.5914 0.6163 0.4919 0.1219 0.2619 0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.55826297
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404000.16216420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.59108170
PAW double counting = 62396.76976264 -60779.99496151
entropy T*S EENTRO = -0.00864150
eigenvalues EBANDS = -2474.28691668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.39923541 eV
energy without entropy = -381.39059392 energy(sigma->0) = -381.39635491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10640
total energy-change (2. order) :-0.4980536E+01 (-0.1595282E+00)
number of electron 674.0000010 magnetization 47.9102089
augmentation part 200.7882476 magnetization 32.8363427
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.443329 electrons x Angstroem
Tr[quadrupol] -14411.479363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005750 eV
added-field ion interaction 24.922127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14640E+01 rms(broyden)= 0.14640E+01
rms(prec ) = 0.18158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6996
2.2310 0.9673 0.9673 0.8435 0.6613 0.6613 0.1219 0.3972 0.3651 0.2801
0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.56866985
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403988.20935870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15945511
PAW double counting = 62415.64383000 -60797.35717419
entropy T*S EENTRO = -0.00848137
eigenvalues EBANDS = -2504.31105332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.37977146 eV
energy without entropy = -386.37129008 energy(sigma->0) = -386.37694433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10596
total energy-change (2. order) :-0.2563862E+01 (-0.1049499E+00)
number of electron 674.0000010 magnetization 45.9673190
augmentation part 200.4972760 magnetization 30.7824244
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.462190 electrons x Angstroem
Tr[quadrupol] -14411.464634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006250 eV
added-field ion interaction 17.708359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12405E+01 rms(broyden)= 0.12404E+01
rms(prec ) = 0.15772E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7102
2.2908 1.2330 1.0017 0.7256 0.7256 0.7728 0.4674 0.4674 0.1219 0.2790
0.2405 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.35440230
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404013.06114464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.60317848
PAW double counting = 62392.59123012 -60772.76251377
entropy T*S EENTRO = -0.00650118
eigenvalues EBANDS = -2474.79662641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.94363392 eV
energy without entropy = -388.93713274 energy(sigma->0) = -388.94146686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10902
total energy-change (2. order) :-0.2906922E+01 (-0.9574213E-01)
number of electron 674.0000010 magnetization 43.3369202
augmentation part 200.3379145 magnetization 28.8470745
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.477771 electrons x Angstroem
Tr[quadrupol] -14412.099784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006678 eV
added-field ion interaction 26.858336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10207E+01 rms(broyden)= 0.10207E+01
rms(prec ) = 0.12655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7335
2.3951 1.7939 0.9706 0.7658 0.7658 0.6985 0.4985 0.4985 0.1219 0.3304
0.2525 0.2525 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.50395036
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404025.95248332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.44961962
PAW double counting = 62348.19740955 -60727.53436287
entropy T*S EENTRO = -0.01055612
eigenvalues EBANDS = -2472.63847439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.85055600 eV
energy without entropy = -391.83999988 energy(sigma->0) = -391.84703730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11339
total energy-change (2. order) :-0.3787115E+01 (-0.1089076E+00)
number of electron 674.0000010 magnetization 41.6890787
augmentation part 200.3287524 magnetization 28.3201960
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.566347 electrons x Angstroem
Tr[quadrupol] -14411.582483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009384 eV
added-field ion interaction 35.217223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78658E+00 rms(broyden)= 0.78656E+00
rms(prec ) = 0.92559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7261
2.4280 1.9556 0.8093 0.8093 0.8995 0.7760 0.5152 0.5152 0.1219 0.3194
0.3194 0.2839 0.2173 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.86013217
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404007.69624991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.47990988
PAW double counting = 62278.31119743 -60657.21588542
entropy T*S EENTRO = -0.01033733
eigenvalues EBANDS = -2500.50077933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.63767135 eV
energy without entropy = -395.62733402 energy(sigma->0) = -395.63422557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10641
total energy-change (2. order) :-0.2364849E+01 (-0.3775217E-01)
number of electron 674.0000010 magnetization 40.0785978
augmentation part 200.4224862 magnetization 27.3970894
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.637439 electrons x Angstroem
Tr[quadrupol] -14410.917343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011887 eV
added-field ion interaction 41.539873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71814E+00 rms(broyden)= 0.71814E+00
rms(prec ) = 0.82553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7183
2.5166 1.9517 0.8563 0.8563 0.8516 0.8516 0.5252 0.5252 0.3789 0.3789
0.1219 0.2870 0.2411 0.2411 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.18027809
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403983.03705568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.53411244
PAW double counting = 62221.61312938 -60600.39047288
entropy T*S EENTRO = -0.01410393
eigenvalues EBANDS = -2532.02274927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.00252069 eV
energy without entropy = -397.98841676 energy(sigma->0) = -397.99781938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10943
total energy-change (2. order) :-0.1645439E+01 (-0.2994843E-01)
number of electron 674.0000010 magnetization 35.3358370
augmentation part 200.4793803 magnetization 23.3123653
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.702570 electrons x Angstroem
Tr[quadrupol] -14410.252309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014441 eV
added-field ion interaction 43.687999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70685E+00 rms(broyden)= 0.70685E+00
rms(prec ) = 0.80890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7824
2.9713 2.0524 1.1006 1.1006 0.7817 0.7817 0.6150 0.6150 0.5707 0.5707
0.1219 0.3207 0.2658 0.2468 0.1931 0.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.32585122
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403965.80166446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.28796286
PAW double counting = 62184.58204909 -60563.30534772
entropy T*S EENTRO = -0.01491178
eigenvalues EBANDS = -2551.85623981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.64795944 eV
energy without entropy = -399.63304766 energy(sigma->0) = -399.64298885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12969
total energy-change (2. order) :-0.3620522E+01 (-0.1736923E+00)
number of electron 674.0000010 magnetization 29.9391061
augmentation part 200.4645227 magnetization 19.4824447
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.792054 electrons x Angstroem
Tr[quadrupol] -14409.439616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018353 eV
added-field ion interaction 46.889230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69063E+00 rms(broyden)= 0.69063E+00
rms(prec ) = 0.77364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8571
3.9734 2.1638 1.3791 1.3791 0.7847 0.7847 0.7275 0.5453 0.5453 0.5616
0.1219 0.3849 0.3109 0.2708 0.2392 0.1924 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.52316877
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403944.00022064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.76809406
PAW double counting = 62068.34043815 -60446.33182456
entropy T*S EENTRO = -0.01545400
eigenvalues EBANDS = -2578.68702403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.26848108 eV
energy without entropy = -403.25302708 energy(sigma->0) = -403.26332974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12978
total energy-change (2. order) :-0.3393024E+01 (-0.1648207E+00)
number of electron 674.0000010 magnetization 25.7987781
augmentation part 200.3046986 magnetization 17.2645554
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.744930 electrons x Angstroem
Tr[quadrupol] -14409.116714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016235 eV
added-field ion interaction 30.763878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63280E+00 rms(broyden)= 0.63279E+00
rms(prec ) = 0.70470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9355
5.3899 2.2226 1.5288 1.5288 0.8036 0.8036 0.7841 0.5478 0.5478 0.5955
0.4229 0.1219 0.3578 0.2859 0.2598 0.2411 0.1927 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.39993620
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403948.50187382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.25538504
PAW double counting = 61934.45729747 -60311.31082300
entropy T*S EENTRO = -0.01511024
eigenvalues EBANDS = -2560.08065806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.66150524 eV
energy without entropy = -406.64639500 energy(sigma->0) = -406.65646849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12265
total energy-change (2. order) :-0.2488293E+01 (-0.9133126E-01)
number of electron 674.0000010 magnetization 22.7548402
augmentation part 200.1494335 magnetization 16.0946841
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.582539 electrons x Angstroem
Tr[quadrupol] -14410.559541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009928 eV
added-field ion interaction 25.795628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63202E+00 rms(broyden)= 0.63201E+00
rms(prec ) = 0.70039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9546
6.2296 2.2839 1.5942 1.5942 0.8148 0.8148 0.7525 0.5503 0.5503 0.6378
0.3921 0.3921 0.1219 0.3006 0.2533 0.2523 0.1919 0.2061 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.43799289
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403972.71705426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.26657307
PAW double counting = 61841.50911487 -60217.75638758
entropy T*S EENTRO = -0.02500149
eigenvalues EBANDS = -2531.99937693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.14979827 eV
energy without entropy = -409.12479677 energy(sigma->0) = -409.14146444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11523
total energy-change (2. order) :-0.1129744E+01 (-0.3764061E-01)
number of electron 674.0000010 magnetization 22.3239010
augmentation part 200.0879569 magnetization 17.0381220
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.433407 electrons x Angstroem
Tr[quadrupol] -14411.790368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005495 eV
added-field ion interaction 16.605581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59021E+00 rms(broyden)= 0.59020E+00
rms(prec ) = 0.64453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9226
6.3733 2.2991 1.6152 1.6152 0.8166 0.8166 0.7209 0.6595 0.5501 0.5501
0.3777 0.3777 0.1219 0.2948 0.2493 0.2493 0.1967 0.1967 0.1861 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.25237843
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403994.41456969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.31130581
PAW double counting = 61771.62403176 -60147.54539077
entropy T*S EENTRO = -0.02624763
eigenvalues EBANDS = -2501.61539114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.27954206 eV
energy without entropy = -410.25329443 energy(sigma->0) = -410.27079285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10776
total energy-change (2. order) :-0.3169743E+00 (-0.2437544E-02)
number of electron 674.0000010 magnetization 22.3184977
augmentation part 200.0771112 magnetization 17.2484052
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.402864 electrons x Angstroem
Tr[quadrupol] -14412.032012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004748 eV
added-field ion interaction 14.233351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58901E+00 rms(broyden)= 0.58901E+00
rms(prec ) = 0.64510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8843
6.3396 2.2936 1.6108 1.6108 0.8167 0.8167 0.7218 0.6619 0.5500 0.5500
0.3804 0.3804 0.1219 0.2968 0.2520 0.2520 0.2114 0.2114 0.1927 0.1927
0.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.88089500
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403998.43571450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.00915365
PAW double counting = 61763.94460589 -60139.84476711
entropy T*S EENTRO = -0.02557337
eigenvalues EBANDS = -2495.25945712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.59651640 eV
energy without entropy = -410.57094304 energy(sigma->0) = -410.58799195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11325
total energy-change (2. order) :-0.8495696E-03 (-0.4928781E-03)
number of electron 674.0000010 magnetization 22.3181841
augmentation part 200.0769583 magnetization 17.2509894
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.402560 electrons x Angstroem
Tr[quadrupol] -14412.033320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004741 eV
added-field ion interaction 14.222634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58850E+00 rms(broyden)= 0.58850E+00
rms(prec ) = 0.64458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8485
6.3317 2.2897 1.6100 1.6100 0.8165 0.8165 0.7321 0.6465 0.5500 0.5500
0.3736 0.3736 0.1219 0.2929 0.2327 0.2327 0.2434 0.2434 0.1943 0.1986
0.1619 0.0446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.87018526
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403998.48568849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.00874356
PAW double counting = 61763.84106234 -60139.74138279
entropy T*S EENTRO = -0.02558189
eigenvalues EBANDS = -2495.19904513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.59736597 eV
energy without entropy = -410.57178408 energy(sigma->0) = -410.58883867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11897
total energy-change (2. order) :-0.1260477E-02 (-0.8968573E-04)
number of electron 674.0000010 magnetization 22.1704145
augmentation part 200.0767137 magnetization 17.1028426
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.402567 electrons x Angstroem
Tr[quadrupol] -14412.033280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004741 eV
added-field ion interaction 14.222878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58843E+00 rms(broyden)= 0.58843E+00
rms(prec ) = 0.64450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8125
6.3701 2.2873 1.6104 1.6104 0.8162 0.8162 0.7367 0.6386 0.5502 0.5502
0.3744 0.3744 0.1219 0.2936 0.2477 0.2477 0.1952 0.1982 0.2047 0.2047
0.1264 0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.87042919
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403998.48542477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.00743662
PAW double counting = 61763.82941012 -60139.72960164
entropy T*S EENTRO = -0.02558059
eigenvalues EBANDS = -2495.19963654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.59862645 eV
energy without entropy = -410.57304586 energy(sigma->0) = -410.59009958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) :-0.2850905E-01 (-0.5910111E-04)
number of electron 674.0000010 magnetization 21.2949712
augmentation part 200.0736630 magnetization 16.2836308
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.398296 electrons x Angstroem
Tr[quadrupol] -14412.113308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004641 eV
added-field ion interaction 14.071978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58201E+00 rms(broyden)= 0.58201E+00
rms(prec ) = 0.63478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8484
6.6014 2.2012 1.6407 1.6407 0.8054 0.8054 0.6974 0.6974 0.7790 0.6317
0.5498 0.5498 0.4033 0.4033 0.1219 0.3057 0.2640 0.2640 0.2297 0.2190
0.1931 0.2000 0.0762 0.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.71962992
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404000.06279988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.98018944
PAW double counting = 61766.70716550 -60142.64390119
entropy T*S EENTRO = -0.02584708
eigenvalues EBANDS = -2493.43591337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.62713550 eV
energy without entropy = -410.60128841 energy(sigma->0) = -410.61851980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15320
total energy-change (2. order) :-0.2055483E+00 (-0.1316721E-02)
number of electron 674.0000010 magnetization 20.3656882
augmentation part 200.0513493 magnetization 15.7315022
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.355161 electrons x Angstroem
Tr[quadrupol] -14412.605667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003690 eV
added-field ion interaction 12.548008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58648E+00 rms(broyden)= 0.58648E+00
rms(prec ) = 0.64040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8364
6.6588 2.1992 1.6482 1.6482 0.8335 0.8335 0.8067 0.8067 0.7745 0.6304
0.5501 0.5501 0.4011 0.4011 0.1219 0.3058 0.2584 0.2584 0.2233 0.2233
0.1925 0.2042 0.2232 0.0760 0.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.19660993
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404010.15867288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.78135628
PAW double counting = 61786.50538248 -60162.73908563
entropy T*S EENTRO = -0.02404566
eigenvalues EBANDS = -2481.52856950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.83268381 eV
energy without entropy = -410.80863816 energy(sigma->0) = -410.82466860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16023
total energy-change (2. order) :-0.1361004E+00 (-0.1467585E-02)
number of electron 674.0000010 magnetization 15.5520128
augmentation part 200.0360306 magnetization 11.2527771
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.309264 electrons x Angstroem
Tr[quadrupol] -14413.012223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002798 eV
added-field ion interaction 10.926440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58289E+00 rms(broyden)= 0.58289E+00
rms(prec ) = 0.63706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9528
7.8902 2.1554 1.8356 1.8356 1.6050 1.6050 0.8232 0.8232 0.6842 0.6842
0.5552 0.5552 0.5260 0.5260 0.1219 0.3566 0.3566 0.3018 0.2633 0.2633
0.2349 0.1928 0.2181 0.2016 0.0760 0.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.57593481
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404018.02629794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.67208222
PAW double counting = 61787.07705599 -60163.44705909
entropy T*S EENTRO = -0.02374298
eigenvalues EBANDS = -2471.93109835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.96878418 eV
energy without entropy = -410.94504120 energy(sigma->0) = -410.96086986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17914
total energy-change (2. order) :-0.5417389E+00 (-0.2362113E-01)
number of electron 674.0000010 magnetization 6.9315089
augmentation part 199.9928103 magnetization 4.2222579
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.177135 electrons x Angstroem
Tr[quadrupol] -14414.887834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000918 eV
added-field ion interaction 12.600351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68413E+00 rms(broyden)= 0.68412E+00
rms(prec ) = 0.72583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1001
11.1257 2.6665 2.6665 2.0707 1.4601 1.4601 0.8317 0.8317 0.7130 0.7130
0.5554 0.5554 0.5693 0.5693 0.3798 0.3798 0.1219 0.0760 0.3041 0.2673
0.2673 0.2370 0.2163 0.2011 0.1930 0.1883 0.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.25172558
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404048.91352613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.21118960
PAW double counting = 61794.50077015 -60171.76487260
entropy T*S EENTRO = -0.00934100
eigenvalues EBANDS = -2441.92080982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.51052305 eV
energy without entropy = -411.50118205 energy(sigma->0) = -411.50740938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.3312744E+00 (-0.6998328E-01)
number of electron 674.0000010 magnetization 5.3316205
augmentation part 199.9593345 magnetization 4.0458060
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.083192 electrons x Angstroem
Tr[quadrupol] -14417.315126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000202 eV
added-field ion interaction -6.910656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10359E+01 rms(broyden)= 0.10359E+01
rms(prec ) = 0.10544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
13.0222 2.8541 2.8541 1.9994 1.3761 1.3761 0.8355 0.8355 0.7164 0.7164
0.6885 0.5514 0.5514 0.4994 0.4994 0.4005 0.1219 0.3062 0.3007 0.2600
0.2600 0.2353 0.2237 0.1928 0.2020 0.0760 0.1687 0.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.74143357
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404106.90468470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.00940777
PAW double counting = 61835.08380423 -60214.29845211
entropy T*S EENTRO = 0.00883355
eigenvalues EBANDS = -2362.61648093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.84179746 eV
energy without entropy = -411.85063101 energy(sigma->0) = -411.84474198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17915
total energy-change (2. order) :-0.2286927E+00 (-0.1669028E-01)
number of electron 674.0000010 magnetization 4.6543146
augmentation part 199.8844275 magnetization 3.5542532
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.235997 electrons x Angstroem
Tr[quadrupol] -14419.009721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001629 eV
added-field ion interaction -20.308042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11124E+01 rms(broyden)= 0.11124E+01
rms(prec ) = 0.11211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2139
15.3192 2.7361 2.7361 2.0320 1.4123 1.4123 0.8399 0.8399 0.8350 0.8350
0.7135 0.5510 0.5510 0.5536 0.5536 0.4670 0.1219 0.3585 0.3428 0.2951
0.2623 0.2623 0.2361 0.2189 0.1928 0.2018 0.0760 0.1661 0.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.34262143
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404150.97454574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93702724
PAW double counting = 61889.60399610 -60269.67287501
entropy T*S EENTRO = 0.00561756
eigenvalues EBANDS = -2304.44667293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.07049020 eV
energy without entropy = -412.07610775 energy(sigma->0) = -412.07236272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17771
total energy-change (2. order) :-0.5288565E+00 (-0.1057152E-01)
number of electron 674.0000010 magnetization 4.1154322
augmentation part 199.8341136 magnetization 3.0796056
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.454092 electrons x Angstroem
Tr[quadrupol] -14421.162724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006032 eV
added-field ion interaction -20.107816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10909E+01 rms(broyden)= 0.10909E+01
rms(prec ) = 0.11044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
17.9353 2.4566 2.4566 2.0883 1.6385 1.6385 0.9881 0.9881 0.8370 0.8370
0.6393 0.6393 0.5540 0.5540 0.5831 0.5377 0.3628 0.3483 0.1219 0.3065
0.2716 0.2622 0.2514 0.2344 0.2213 0.1928 0.2019 0.0760 0.1646 0.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.53844362
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404179.32136501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.64971192
PAW double counting = 61857.56988106 -60237.55772815
entropy T*S EENTRO = 0.00354520
eigenvalues EBANDS = -2276.61617654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.59934674 eV
energy without entropy = -412.60289194 energy(sigma->0) = -412.60052848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17585
total energy-change (2. order) :-0.4858308E+00 (-0.8176838E-02)
number of electron 674.0000010 magnetization 4.2034649
augmentation part 199.8550762 magnetization 3.2305217
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.548205 electrons x Angstroem
Tr[quadrupol] -14422.269395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008792 eV
added-field ion interaction -16.097028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10184E+01 rms(broyden)= 0.10184E+01
rms(prec ) = 0.10362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
18.6543 2.4623 2.4623 2.0794 1.6869 1.6869 1.0635 1.0635 0.8355 0.8355
0.6806 0.6806 0.5528 0.5528 0.5399 0.5399 0.0760 0.1219 0.3875 0.3482
0.3482 0.2960 0.2620 0.2620 0.1928 0.2326 0.2326 0.2018 0.2172 0.1649
0.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.54647206
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404185.10004664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.21633658
PAW double counting = 61804.77898099 -60184.57425923
entropy T*S EENTRO = 0.00342999
eigenvalues EBANDS = -2275.09043248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.08517756 eV
energy without entropy = -413.08860756 energy(sigma->0) = -413.08632090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16693
total energy-change (2. order) :-0.2499974E+00 (-0.3055926E-02)
number of electron 674.0000010 magnetization 4.5455104
augmentation part 199.8760730 magnetization 3.5583081
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.564261 electrons x Angstroem
Tr[quadrupol] -14422.597159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009315 eV
added-field ion interaction -11.517836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95549E+00 rms(broyden)= 0.95549E+00
rms(prec ) = 0.97160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
19.7801 2.5823 2.5823 1.9083 1.6647 1.6647 1.4279 1.4279 0.8354 0.8354
0.7150 0.7150 0.6477 0.5512 0.5512 0.5201 0.5201 0.0760 0.3606 0.3606
0.1219 0.3110 0.2702 0.2702 0.2543 0.2356 0.2198 0.1928 0.2018 0.1647
0.1731 0.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.12514192
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404182.43752712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92900471
PAW double counting = 61790.68336425 -60170.47178321
entropy T*S EENTRO = 0.00470696
eigenvalues EBANDS = -2282.30242362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.33517494 eV
energy without entropy = -413.33988190 energy(sigma->0) = -413.33674393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16911
total energy-change (2. order) :-0.4561461E+00 (-0.3679050E-02)
number of electron 674.0000010 magnetization 4.0721875
augmentation part 199.8844779 magnetization 3.0674046
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.616477 electrons x Angstroem
Tr[quadrupol] -14423.064157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011118 eV
added-field ion interaction -10.744335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87647E+00 rms(broyden)= 0.87647E+00
rms(prec ) = 0.89068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3391
20.9857 2.4675 2.4675 2.0580 2.0580 1.5697 1.4703 1.4703 0.8361 0.8361
0.7402 0.7402 0.6497 0.5511 0.5511 0.5257 0.5257 0.4178 0.0760 0.3802
0.1219 0.3413 0.2995 0.2659 0.2659 0.2534 0.2356 0.2203 0.1928 0.2018
0.1643 0.1685 0.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.89683919
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404182.74858409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46701484
PAW double counting = 61792.04428799 -60172.02441104
entropy T*S EENTRO = 0.00759431
eigenvalues EBANDS = -2282.56840342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.79132106 eV
energy without entropy = -413.79891538 energy(sigma->0) = -413.79385250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16267
total energy-change (2. order) :-0.8085553E-01 (-0.2144147E-02)
number of electron 674.0000010 magnetization 4.0382971
augmentation part 199.8716998 magnetization 3.0524275
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.665908 electrons x Angstroem
Tr[quadrupol] -14422.654489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012973 eV
added-field ion interaction -31.474105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91533E+00 rms(broyden)= 0.91533E+00
rms(prec ) = 0.93040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3348
21.3597 2.3965 2.3965 2.3232 2.3232 1.5443 1.5443 1.2988 0.8371 0.8371
0.8024 0.8024 0.5527 0.5527 0.5875 0.5875 0.5514 0.5514 0.0760 0.3674
0.1219 0.3458 0.3022 0.2836 0.2634 0.2634 0.2461 0.2361 0.2199 0.1928
0.2018 0.1647 0.1675 0.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.16521432
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404189.93011498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42374658
PAW double counting = 61801.03893804 -60181.29974001
entropy T*S EENTRO = 0.00643540
eigenvalues EBANDS = -2254.41099711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87217659 eV
energy without entropy = -413.87861199 energy(sigma->0) = -413.87432173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16202
total energy-change (2. order) :-0.1312404E-01 (-0.2306383E-02)
number of electron 674.0000010 magnetization 4.1130778
augmentation part 199.8677779 magnetization 3.1115371
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.707412 electrons x Angstroem
Tr[quadrupol] -14423.165326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014640 eV
added-field ion interaction -22.882512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94391E+00 rms(broyden)= 0.94391E+00
rms(prec ) = 0.95629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
21.3837 2.3390 2.3390 2.4027 2.4027 1.5788 1.5788 1.2366 0.8375 0.8375
0.8261 0.8261 0.6280 0.6280 0.5533 0.5533 0.5062 0.5062 0.4292 0.0760
0.3554 0.3554 0.1219 0.3085 0.2691 0.2691 0.2596 0.2398 0.2339 0.2209
0.1928 0.2018 0.1643 0.1677 0.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.75513983
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404191.25978355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39545864
PAW double counting = 61817.79923875 -60198.37979749
entropy T*S EENTRO = 0.00751487
eigenvalues EBANDS = -2261.33741285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88530063 eV
energy without entropy = -413.89281550 energy(sigma->0) = -413.88780559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15358
total energy-change (2. order) :-0.9769364E-02 (-0.1581084E-02)
number of electron 674.0000010 magnetization 4.1740015
augmentation part 199.8667368 magnetization 3.1505247
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.715281 electrons x Angstroem
Tr[quadrupol] -14423.385861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014968 eV
added-field ion interaction -16.734642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96718E+00 rms(broyden)= 0.96718E+00
rms(prec ) = 0.97921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2924
21.3789 2.4837 2.4837 2.2204 2.2204 1.6319 1.6319 1.2041 0.8378 0.8378
0.8491 0.8491 0.7098 0.7098 0.5516 0.5516 0.5411 0.5222 0.5222 0.0760
0.3678 0.3678 0.1219 0.3143 0.2739 0.2739 0.2667 0.2465 0.2352 0.1928
0.2227 0.2018 0.2131 0.1646 0.1674 0.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.90268277
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404190.78155930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36687349
PAW double counting = 61827.53873494 -60208.30256198
entropy T*S EENTRO = 0.00860292
eigenvalues EBANDS = -2267.76218401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.89507000 eV
energy without entropy = -413.90367292 energy(sigma->0) = -413.89793764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15861
total energy-change (2. order) : 0.3199461E-01 (-0.2133222E-02)
number of electron 674.0000010 magnetization 4.2311080
augmentation part 199.8652512 magnetization 3.1789325
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.720070 electrons x Angstroem
Tr[quadrupol] -14423.396441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015169 eV
added-field ion interaction -14.698255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99801E+00 rms(broyden)= 0.99801E+00
rms(prec ) = 0.10102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
21.3012 2.5910 2.5910 1.8982 1.8982 1.8734 1.8734 1.1846 0.9723 0.9723
0.8374 0.8374 0.7452 0.7452 0.5515 0.5515 0.5497 0.5497 0.5607 0.0760
0.3841 0.3841 0.3364 0.1219 0.2855 0.2816 0.2701 0.2477 0.2477 0.2360
0.2197 0.2018 0.1928 0.0816 0.1640 0.1690 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.93886834
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404190.11627510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38083224
PAW double counting = 61835.11597745 -60216.03406378
entropy T*S EENTRO = 0.00923018
eigenvalues EBANDS = -2270.29198588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.86307538 eV
energy without entropy = -413.87230556 energy(sigma->0) = -413.86615211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17099
total energy-change (2. order) : 0.1191826E+00 (-0.6476291E-02)
number of electron 674.0000010 magnetization 4.2405168
augmentation part 199.8675003 magnetization 3.1365131
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.716844 electrons x Angstroem
Tr[quadrupol] -14422.317119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015033 eV
added-field ion interaction -31.742827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10551E+01 rms(broyden)= 0.10551E+01
rms(prec ) = 0.10673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
21.2321 2.6786 2.6786 1.9496 1.9496 1.7909 1.7909 1.1633 1.0297 1.0297
0.8369 0.8369 0.7474 0.7474 0.5517 0.5517 0.5658 0.5658 0.5490 0.4377
0.0760 0.3705 0.3338 0.1219 0.2878 0.2878 0.2703 0.2552 0.2552 0.2365
0.2216 0.2216 0.2019 0.1928 0.0816 0.1655 0.1659 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.89443237
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404188.43282275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.44615393
PAW double counting = 61846.61214674 -60227.77370867
entropy T*S EENTRO = 0.00962660
eigenvalues EBANDS = -2254.63406212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74389274 eV
energy without entropy = -413.75351934 energy(sigma->0) = -413.74710160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16508
total energy-change (2. order) : 0.1588869E+00 (-0.5002854E-02)
number of electron 674.0000010 magnetization 4.2142024
augmentation part 199.8716795 magnetization 3.0653436
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.716732 electrons x Angstroem
Tr[quadrupol] -14421.608575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015029 eV
added-field ion interaction -40.291696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11001E+01 rms(broyden)= 0.11001E+01
rms(prec ) = 0.11115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2260
21.2415 2.6731 2.6731 1.9326 1.9326 1.8189 1.8189 1.1584 1.0285 1.0285
0.8370 0.8370 0.7498 0.7498 0.5517 0.5517 0.5666 0.5666 0.5461 0.4502
0.1506 0.0760 0.3654 0.3380 0.1219 0.2959 0.2959 0.2701 0.2592 0.2592
0.2366 0.2300 0.2214 0.2019 0.1928 0.0816 0.1648 0.1666 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.34556783
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404187.88186678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53937017
PAW double counting = 61857.42562058 -60238.78544407
entropy T*S EENTRO = 0.00960071
eigenvalues EBANDS = -2246.37219549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.58500588 eV
energy without entropy = -413.59460659 energy(sigma->0) = -413.58820611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14752
total energy-change (2. order) : 0.1079620E+00 (-0.1540029E-02)
number of electron 674.0000010 magnetization 4.3068602
augmentation part 199.8702268 magnetization 3.1342337
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.718679 electrons x Angstroem
Tr[quadrupol] -14421.322997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015111 eV
added-field ion interaction -44.689751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11229E+01 rms(broyden)= 0.11229E+01
rms(prec ) = 0.11344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2521
21.4441 2.6803 2.6803 1.9881 1.9881 1.7883 1.7883 1.4129 1.2152 1.1161
1.1161 0.8367 0.8367 0.7545 0.7545 0.5521 0.5521 0.5752 0.5752 0.5333
0.4892 0.0760 0.4137 0.3640 0.3640 0.1219 0.3154 0.2853 0.2720 0.2720
0.2524 0.2361 0.2374 0.2201 0.1928 0.2018 0.0816 0.1644 0.1674 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.94743118
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404189.37766912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62175255
PAW double counting = 61861.15585118 -60242.57185279
entropy T*S EENTRO = 0.00921750
eigenvalues EBANDS = -2240.39611556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.47704390 eV
energy without entropy = -413.48626139 energy(sigma->0) = -413.48011640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13674
total energy-change (2. order) : 0.9982282E-01 (-0.9639003E-03)
number of electron 674.0000010 magnetization 4.2526674
augmentation part 199.8706816 magnetization 3.0556582
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.719084 electrons x Angstroem
Tr[quadrupol] -14421.127048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015128 eV
added-field ion interaction -46.860424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11333E+01 rms(broyden)= 0.11333E+01
rms(prec ) = 0.11448E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
21.5335 3.0195 2.7240 2.7240 2.0598 2.0598 1.7315 1.7315 1.3295 1.3295
1.2381 0.8367 0.8367 0.7561 0.7561 0.6483 0.6483 0.5522 0.5522 0.5828
0.5301 0.5301 0.0760 0.3689 0.3689 0.1219 0.3290 0.2961 0.2851 0.2739
0.2630 0.2564 0.2367 0.2351 0.2202 0.1928 0.2018 0.0816 0.1644 0.1673
0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.77674068
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404190.49835668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69211128
PAW double counting = 61864.96147318 -60246.41621500
entropy T*S EENTRO = 0.00911815
eigenvalues EBANDS = -2237.03643385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.37722107 eV
energy without entropy = -413.38633923 energy(sigma->0) = -413.38026046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15574
total energy-change (2. order) :-0.2565135E+00 (-0.5544314E-02)
number of electron 674.0000010 magnetization 4.3698207
augmentation part 199.8783644 magnetization 3.2186582
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.696151 electrons x Angstroem
Tr[quadrupol] -14421.133364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014178 eV
added-field ion interaction -45.365932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11012E+01 rms(broyden)= 0.11012E+01
rms(prec ) = 0.11128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3128
21.5011 4.1357 2.8556 2.8556 2.1061 2.1061 1.7317 1.7317 1.4252 1.4252
1.2011 0.8368 0.8368 0.7828 0.7828 0.7171 0.7171 0.5521 0.5521 0.5655
0.5381 0.5381 0.0760 0.3762 0.3762 0.1219 0.3310 0.3048 0.3048 0.2838
0.2761 0.2673 0.2540 0.2367 0.2357 0.2202 0.1928 0.2018 0.0816 0.1644
0.1673 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.27218211
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404182.49114370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48196314
PAW double counting = 61855.49521889 -60236.84183409
entropy T*S EENTRO = 0.00947254
eigenvalues EBANDS = -2246.69393465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.63373459 eV
energy without entropy = -413.64320713 energy(sigma->0) = -413.63689210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17084
total energy-change (2. order) :-0.3224478E+00 (-0.8666118E-02)
number of electron 674.0000010 magnetization 4.2558078
augmentation part 199.9080055 magnetization 3.1494778
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.648091 electrons x Angstroem
Tr[quadrupol] -14420.931369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012288 eV
added-field ion interaction -42.234025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10365E+01 rms(broyden)= 0.10365E+01
rms(prec ) = 0.10473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
21.6514 5.6892 2.9699 2.9699 2.1765 2.1765 1.6145 1.6145 1.4552 1.4552
1.4628 0.8369 0.8369 0.8674 0.8674 0.7146 0.7146 0.5520 0.5520 0.5525
0.5525 0.5393 0.4749 0.0760 0.1219 0.3576 0.3576 0.3493 0.3129 0.2797
0.2797 0.1928 0.2018 0.2675 0.2202 0.2507 0.2507 0.2352 0.2362 0.0816
0.1644 0.1673 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.40597909
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404163.81169725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11475732
PAW double counting = 61842.80174830 -60223.97792784
entropy T*S EENTRO = 0.01048022
eigenvalues EBANDS = -2268.63386334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.95618234 eV
energy without entropy = -413.96666256 energy(sigma->0) = -413.95967575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17526
total energy-change (2. order) :-0.2911188E+00 (-0.9242672E-02)
number of electron 674.0000010 magnetization 4.2578644
augmentation part 199.9435430 magnetization 3.2164393
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.602481 electrons x Angstroem
Tr[quadrupol] -14420.819473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010619 eV
added-field ion interaction -41.059369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95299E+00 rms(broyden)= 0.95299E+00
rms(prec ) = 0.96293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3320
21.6689 6.1547 2.9944 2.9944 2.1887 2.1887 1.5788 1.5788 1.5261 1.4323
1.4323 0.8369 0.8369 0.8651 0.8651 0.7143 0.7143 0.5519 0.5519 0.5535
0.5535 0.5420 0.0760 0.4070 0.3838 0.3512 0.3512 0.1219 0.3309 0.2794
0.2794 0.2754 0.2559 0.2559 0.2458 0.2359 0.2389 0.2201 0.1928 0.2018
0.0816 0.1644 0.1673 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.58230448
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404145.61596622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70138703
PAW double counting = 61828.31558539 -60209.25211775
entropy T*S EENTRO = 0.01150273
eigenvalues EBANDS = -2288.12433794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.24730112 eV
energy without entropy = -414.25880385 energy(sigma->0) = -414.25113537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11429
total energy-change (2. order) : 0.2115545E-01 (-0.1682381E-03)
number of electron 674.0000010 magnetization 4.0990848
augmentation part 199.9398238 magnetization 3.0491426
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.607843 electrons x Angstroem
Tr[quadrupol] -14420.811186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010809 eV
added-field ion interaction -41.424737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96565E+00 rms(broyden)= 0.96565E+00
rms(prec ) = 0.97573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
21.0307 3.5201 2.9541 2.1417 2.1417 1.8200 1.3860 1.3860 1.2484 1.2484
0.9214 0.9214 0.8156 0.8156 0.0832 0.5949 0.5949 0.3579 0.3579 0.5684
0.4539 0.0702 0.1046 0.3736 0.3736 0.3122 0.3122 0.3178 0.2945 0.1640
0.1697 0.1671 0.2720 0.1939 0.2001 0.2190 0.2483 0.2329 0.2361 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.21674671
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404147.52128537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73802861
PAW double counting = 61829.64850734 -60210.62207996
entropy T*S EENTRO = 0.01130617
eigenvalues EBANDS = -2285.83171032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.22614567 eV
energy without entropy = -414.23745184 energy(sigma->0) = -414.22991440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13540
total energy-change (2. order) : 0.4036681E-01 (-0.5807237E-03)
number of electron 674.0000010 magnetization 3.9423203
augmentation part 199.9351533 magnetization 2.8890520
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.631965 electrons x Angstroem
Tr[quadrupol] -14420.936897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011684 eV
added-field ion interaction -43.068693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99395E+00 rms(broyden)= 0.99395E+00
rms(prec ) = 0.10044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
21.0747 4.3342 3.0984 2.1763 2.1763 1.8466 1.3744 1.3744 1.3196 1.3196
0.7422 0.7422 0.8264 0.8264 0.8117 0.8117 0.5981 0.5981 0.0739 0.5737
0.4729 0.0904 0.3840 0.3840 0.3323 0.3323 0.1325 0.3006 0.2941 0.1662
0.1686 0.1686 0.2247 0.2247 0.1931 0.2033 0.2710 0.2494 0.2354 0.2385
0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.57191519
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404153.78550688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81343562
PAW double counting = 61824.70883246 -60205.75328344
entropy T*S EENTRO = 0.01060071
eigenvalues EBANDS = -2277.88611369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.18577886 eV
energy without entropy = -414.19637958 energy(sigma->0) = -414.18931243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15063
total energy-change (2. order) :-0.1251643E+00 (-0.1452016E-02)
number of electron 674.0000010 magnetization 3.8186098
augmentation part 199.9535278 magnetization 2.7985002
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.611301 electrons x Angstroem
Tr[quadrupol] -14421.100239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010932 eV
added-field ion interaction -38.012595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95744E+00 rms(broyden)= 0.95744E+00
rms(prec ) = 0.96730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
21.2320 6.1085 3.2405 2.1985 2.1985 2.0252 1.2511 1.2511 1.4599 1.4599
1.2561 1.2561 0.8181 0.8181 0.7729 0.7729 0.0729 0.5905 0.5905 0.5751
0.4867 0.0844 0.3911 0.3911 0.1170 0.3692 0.3411 0.3411 0.3156 0.2956
0.2933 0.2739 0.1645 0.1696 0.1673 0.1931 0.2013 0.2199 0.2489 0.2438
0.2335 0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.62876480
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404144.20946031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60736310
PAW double counting = 61822.17904184 -60203.13358902
entropy T*S EENTRO = 0.01090290
eigenvalues EBANDS = -2292.52830762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.31094313 eV
energy without entropy = -414.32184604 energy(sigma->0) = -414.31457744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16900
total energy-change (2. order) :-0.1603046E+00 (-0.3675384E-02)
number of electron 674.0000010 magnetization 3.8184844
augmentation part 199.9803531 magnetization 2.8395660
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.572276 electrons x Angstroem
Tr[quadrupol] -14421.066189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009581 eV
added-field ion interaction -33.878437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89496E+00 rms(broyden)= 0.89496E+00
rms(prec ) = 0.90421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3519
21.3621 7.3485 3.1921 2.1781 2.1781 2.0982 1.6117 1.6117 1.4676 1.4676
1.2122 1.2122 0.8295 0.8295 0.7581 0.7581 0.0720 0.5855 0.5855 0.5540
0.5540 0.4292 0.4292 0.0820 0.1110 0.3872 0.3568 0.3351 0.3351 0.3016
0.2956 0.1643 0.1697 0.1672 0.1933 0.2009 0.2707 0.2194 0.2554 0.2493
0.2334 0.2429 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.76427430
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404129.89104967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.33174089
PAW double counting = 61818.22154598 -60199.01095133
entropy T*S EENTRO = 0.01119949
eigenvalues EBANDS = -2311.03234854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47124772 eV
energy without entropy = -414.48244721 energy(sigma->0) = -414.47498089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10789
total energy-change (2. order) :-0.4537210E-02 (-0.1580693E-04)
number of electron 674.0000010 magnetization 3.8187810
augmentation part 199.9802210 magnetization 2.8391567
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.573695 electrons x Angstroem
Tr[quadrupol] -14421.129752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009629 eV
added-field ion interaction -32.250774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89467E+00 rms(broyden)= 0.89467E+00
rms(prec ) = 0.90383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
21.3625 7.4195 3.1814 2.2164 2.2164 2.1318 1.5844 1.5844 1.4398 1.4398
1.2425 1.2425 0.8410 0.8410 0.7440 0.7440 0.0722 0.5750 0.5750 0.5627
0.5627 0.0058 0.4325 0.4325 0.0843 0.3770 0.3770 0.3479 0.1617 0.1617
0.1666 0.1706 0.2963 0.2963 0.2972 0.1936 0.2009 0.2175 0.2697 0.2601
0.2318 0.2493 0.2436 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.39188941
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404129.85594605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32644088
PAW double counting = 61818.21466240 -60199.00430639
entropy T*S EENTRO = 0.01117296
eigenvalues EBANDS = -2312.69403931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47578493 eV
energy without entropy = -414.48695790 energy(sigma->0) = -414.47950925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7970
total energy-change (2. order) :-0.4054911E-03 (-0.3946686E-05)
number of electron 674.0000010 magnetization 4.2139022
augmentation part 199.9803534 magnetization 3.2342399
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.573695 electrons x Angstroem
Tr[quadrupol] -14421.130284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009629 eV
added-field ion interaction -32.250798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89483E+00 rms(broyden)= 0.89483E+00
rms(prec ) = 0.90400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9310
8.5775 4.2906 2.4978 2.4978 2.4836 1.8810 1.0152 1.0152 1.2391 1.1690
1.1690 0.7551 0.6203 0.6203 0.6297 0.6297 0.0518 0.0518 0.5999 0.4706
0.4706 0.0897 0.1027 0.3511 0.3511 0.3514 0.3258 0.1659 0.1659 0.1677
0.1970 0.1970 0.2942 0.2857 0.2677 0.2677 0.2137 0.2273 0.2452 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.39186587
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404129.86655742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32589902
PAW double counting = 61818.20715873 -60198.99697507
entropy T*S EENTRO = 0.01117605
eigenvalues EBANDS = -2312.68309877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47619042 eV
energy without entropy = -414.48736647 energy(sigma->0) = -414.47991577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.4568171E+00 (-0.2321801E-01)
number of electron 674.0000010 magnetization 4.4046678
augmentation part 199.9099719 magnetization 3.3006359
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.671378 electrons x Angstroem
Tr[quadrupol] -14421.370292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013187 eV
added-field ion interaction -41.748379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10574E+01 rms(broyden)= 0.10574E+01
rms(prec ) = 0.10690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9305
8.4809 4.6348 2.5219 2.5219 2.5212 1.8702 1.0232 1.0232 1.2408 1.1687
1.1687 0.6353 0.6353 0.6940 0.6940 0.6657 0.6657 0.0903 0.0676 0.4600
0.4600 0.4670 0.0852 0.0852 0.3539 0.3460 0.3460 0.1644 0.1690 0.1673
0.2948 0.2857 0.2667 0.2667 0.2003 0.2147 0.2147 0.2661 0.2282 0.2357
0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.89072631
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404167.71264835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05265307
PAW double counting = 61833.47261831 -60214.70583458
entropy T*S EENTRO = 0.01007662
eigenvalues EBANDS = -2265.16130586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01937332 eV
energy without entropy = -414.02944994 energy(sigma->0) = -414.02273219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17305
total energy-change (2. order) :-0.7147102E-01 (-0.5797768E-03)
number of electron 674.0000010 magnetization 4.4262900
augmentation part 199.9307129 magnetization 3.3214095
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.645552 electrons x Angstroem
Tr[quadrupol] -14421.367667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012192 eV
added-field ion interaction -38.216352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10395E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10520E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9233
8.4490 4.6542 2.5369 2.5369 2.5592 1.8578 1.0540 1.0540 1.2545 1.1537
1.1537 0.6509 0.6509 0.1128 0.7134 0.7134 0.6476 0.6476 0.0601 0.4617
0.4617 0.0302 0.4762 0.0710 0.4029 0.4029 0.3498 0.3498 0.3359 0.1644
0.1693 0.1674 0.2958 0.1993 0.2083 0.2703 0.2703 0.2708 0.2518 0.2303
0.2353 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.42374885
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404160.14058207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92290934
PAW double counting = 61827.07571438 -60208.26278787
entropy T*S EENTRO = 0.01040772
eigenvalues EBANDS = -2276.25459586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09084434 eV
energy without entropy = -414.10125206 energy(sigma->0) = -414.09431358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12161
total energy-change (2. order) :-0.1228099E-02 (-0.2596835E-04)
number of electron 674.0000010 magnetization 4.4317489
augmentation part 199.9326449 magnetization 3.3233346
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.644364 electrons x Angstroem
Tr[quadrupol] -14421.467609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012147 eV
added-field ion interaction -36.223489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10420E+01 rms(broyden)= 0.10420E+01
rms(prec ) = 0.10552E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9219
8.4892 4.6945 2.4965 2.4965 2.5180 1.8245 1.2703 1.2703 1.2495 1.2495
1.0690 0.6402 0.6402 0.1600 0.7424 0.7424 0.6491 0.6491 0.0657 0.0657
0.4550 0.4550 0.5164 0.0756 0.4223 0.4223 0.3558 0.3558 0.3440 0.1644
0.1695 0.1674 0.2583 0.2583 0.2927 0.2927 0.1989 0.2098 0.2706 0.2618
0.2432 0.2327 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.41665607
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404160.34779266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91738503
PAW double counting = 61826.32443528 -60207.51596334
entropy T*S EENTRO = 0.01031130
eigenvalues EBANDS = -2278.03144529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09207244 eV
energy without entropy = -414.10238375 energy(sigma->0) = -414.09550954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7519
total energy-change (2. order) :-0.1595206E-02 (-0.2841817E-05)
number of electron 674.0000010 magnetization 4.4273530
augmentation part 199.9317766 magnetization 3.3194508
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.645310 electrons x Angstroem
Tr[quadrupol] -14421.445672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012183 eV
added-field ion interaction -36.276647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10525E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9105
8.5098 4.7025 2.4951 2.4951 2.4958 1.7931 1.3418 1.3418 1.2534 1.2534
1.0889 0.6209 0.6209 0.1727 0.1727 0.7517 0.7517 0.0920 0.6448 0.6448
0.4528 0.4528 0.5390 0.4169 0.4169 0.1050 0.1940 0.1940 0.3587 0.3587
0.3354 0.1641 0.1695 0.1674 0.2935 0.2935 0.1985 0.2126 0.2754 0.2696
0.2298 0.2346 0.2432 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.36346290
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404160.10121619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91789368
PAW double counting = 61826.71687457 -60207.90344838
entropy T*S EENTRO = 0.01035213
eigenvalues EBANDS = -2278.23192751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09366765 eV
energy without entropy = -414.10401977 energy(sigma->0) = -414.09711836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) : 0.3196837E-02 (-0.8714100E-05)
number of electron 674.0000010 magnetization 4.3622699
augmentation part 199.9329477 magnetization 3.2531850
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.643725 electrons x Angstroem
Tr[quadrupol] -14421.475490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012123 eV
added-field ion interaction -36.187567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10429E+01 rms(broyden)= 0.10429E+01
rms(prec ) = 0.10562E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8583
6.0127 3.9981 2.6017 2.3543 2.3543 0.9925 0.9925 1.4365 1.0528 1.0528
1.1531 0.9871 0.7728 0.7728 0.5860 0.5860 0.0866 0.0579 0.6069 0.6069
0.0448 0.4030 0.4030 0.1146 0.4156 0.4156 0.1640 0.1692 0.1674 0.3292
0.3292 0.3194 0.2066 0.2337 0.2337 0.2469 0.2405 0.2639 0.2867 0.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.45260297
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404160.43872499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91605429
PAW double counting = 61826.10670524 -60207.30142046
entropy T*S EENTRO = 0.01031015
eigenvalues EBANDS = -2277.97033917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09047081 eV
energy without entropy = -414.10078096 energy(sigma->0) = -414.09390753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1108194E+00 (-0.3565546E-02)
number of electron 674.0000010 magnetization 4.4497410
augmentation part 199.9522648 magnetization 3.3659899
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.594159 electrons x Angstroem
Tr[quadrupol] -14421.419397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010328 eV
added-field ion interaction -33.401154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10117E+01 rms(broyden)= 0.10117E+01
rms(prec ) = 0.10272E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8852
6.1179 4.2433 2.6131 2.3325 2.3325 1.5239 1.5239 1.6735 0.9342 0.9342
1.0484 1.0484 0.8662 0.8662 0.1161 0.7297 0.6366 0.6366 0.0593 0.5493
0.3530 0.3530 0.4230 0.4230 0.0952 0.0952 0.3479 0.3479 0.3227 0.1641
0.1693 0.1674 0.2025 0.2918 0.2356 0.2356 0.2350 0.2443 0.2535 0.2662
0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.24081079
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404151.64429722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73307073
PAW double counting = 61820.60225988 -60201.68439781
entropy T*S EENTRO = 0.01096572
eigenvalues EBANDS = -2289.59404341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.20129017 eV
energy without entropy = -414.21225589 energy(sigma->0) = -414.20494541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1871157E+00 (-0.7011109E-02)
number of electron 674.0000010 magnetization 4.1286046
augmentation part 199.9803196 magnetization 3.0540463
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.527558 electrons x Angstroem
Tr[quadrupol] -14421.478060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008142 eV
added-field ion interaction -26.509041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97346E+00 rms(broyden)= 0.97346E+00
rms(prec ) = 0.99541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9290
6.7473 5.4490 2.5424 2.2443 2.2443 1.8296 1.8296 1.8682 0.9685 0.9685
1.0501 1.0501 0.8406 0.8406 0.0761 0.0604 0.6565 0.6565 0.5657 0.5657
0.5067 0.0781 0.4050 0.4050 0.2244 0.2244 0.3685 0.3056 0.3056 0.3326
0.1646 0.1696 0.1674 0.2080 0.2828 0.2828 0.2824 0.2824 0.2522 0.2326
0.2428 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.13510966
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404138.37676307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40249627
PAW double counting = 61801.59628209 -60182.55293820
entropy T*S EENTRO = 0.01169097
eigenvalues EBANDS = -2309.73862473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38840584 eV
energy without entropy = -414.40009681 energy(sigma->0) = -414.39230283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.3941343E+00 (-0.1752138E-01)
number of electron 674.0000010 magnetization 4.0124984
augmentation part 200.0324839 magnetization 3.0155394
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.426839 electrons x Angstroem
Tr[quadrupol] -14421.027420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005330 eV
added-field ion interaction -22.721573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86930E+00 rms(broyden)= 0.86930E+00
rms(prec ) = 0.89563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9298
6.5862 5.2813 1.9625 1.9625 2.3872 2.1962 2.1962 2.0178 1.1977 1.1977
1.0629 1.0629 0.9018 0.9018 0.6589 0.6589 0.2733 0.2733 0.0620 0.0328
0.5621 0.5621 0.4845 0.4845 0.4951 0.0808 0.4323 0.3427 0.3427 0.3322
0.1641 0.1674 0.1693 0.1915 0.2551 0.2551 0.2881 0.2795 0.2601 0.2299
0.2490 0.2436 0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.92538912
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404108.03777455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76242604
PAW double counting = 61774.42244836 -60155.05437535
entropy T*S EENTRO = 0.01291668
eigenvalues EBANDS = -2343.94791158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78254012 eV
energy without entropy = -414.79545680 energy(sigma->0) = -414.78684568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1460693E+00 (-0.2625101E-02)
number of electron 674.0000010 magnetization 3.7931883
augmentation part 200.0532218 magnetization 2.8251942
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.392333 electrons x Angstroem
Tr[quadrupol] -14420.630853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004503 eV
added-field ion interaction -22.055351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81249E+00 rms(broyden)= 0.81249E+00
rms(prec ) = 0.83505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9347
6.5461 5.4071 1.9891 1.9891 2.1682 2.1682 2.1860 2.1860 1.4129 1.4129
1.0676 1.0676 0.9245 0.9245 0.3181 0.3181 0.0618 0.0295 0.6627 0.6627
0.6109 0.6109 0.5387 0.5387 0.5090 0.0803 0.4308 0.3443 0.3443 0.3350
0.1642 0.1674 0.1694 0.1921 0.2908 0.2853 0.2853 0.2640 0.2640 0.2577
0.2429 0.2291 0.2327 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.59243830
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404092.64155155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.50479631
PAW double counting = 61764.50564647 -60144.99648317
entropy T*S EENTRO = 0.01302683
eigenvalues EBANDS = -2360.04082381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92860946 eV
energy without entropy = -414.94163629 energy(sigma->0) = -414.93295173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17790
total energy-change (2. order) :-0.1143618E+00 (-0.1312371E-02)
number of electron 674.0000010 magnetization 2.5357015
augmentation part 200.0639729 magnetization 1.5988113
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.375478 electrons x Angstroem
Tr[quadrupol] -14420.258046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004125 eV
added-field ion interaction -21.107823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76525E+00 rms(broyden)= 0.76525E+00
rms(prec ) = 0.78025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8341
3.3029 3.1487 2.3667 2.3667 2.4081 1.8675 1.8675 1.4522 1.4522 1.4022
1.1093 1.0390 0.6610 0.6610 0.8491 0.0684 0.0684 0.6352 0.6352 0.6178
0.4912 0.3467 0.3467 0.0749 0.3759 0.3759 0.1647 0.1674 0.1696 0.3257
0.3086 0.3086 0.2150 0.2150 0.2255 0.2255 0.2807 0.2688 0.2601 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.54034469
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404080.63362529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.31205628
PAW double counting = 61759.47593195 -60139.87629766
entropy T*S EENTRO = 0.01243384
eigenvalues EBANDS = -2373.00815620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.04297123 eV
energy without entropy = -415.05540507 energy(sigma->0) = -415.04711584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1782932E+00 (-0.6788513E-02)
number of electron 674.0000010 magnetization 3.0222435
augmentation part 200.0614167 magnetization 2.2522358
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.374396 electrons x Angstroem
Tr[quadrupol] -14419.952561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004101 eV
added-field ion interaction -18.812902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71565E+00 rms(broyden)= 0.71565E+00
rms(prec ) = 0.71964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
4.3428 2.7502 2.7502 2.3188 2.3188 2.0012 2.0012 1.4332 1.4332 1.4049
1.1698 1.0199 0.6506 0.6506 0.8540 0.0724 0.0724 0.6324 0.6324 0.6321
0.5007 0.3419 0.3419 0.0928 0.3789 0.3789 0.1648 0.1678 0.1678 0.3267
0.3174 0.3012 0.2871 0.2871 0.1953 0.2067 0.2333 0.2333 0.2675 0.2579
0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.83529005
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404068.51020919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01457028
PAW double counting = 61762.77165187 -60143.10997852
entropy T*S EENTRO = 0.00554405
eigenvalues EBANDS = -2387.36247410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22126440 eV
energy without entropy = -415.22680845 energy(sigma->0) = -415.22311242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.3320438E+00 (-0.6864140E-02)
number of electron 674.0000010 magnetization 3.0067491
augmentation part 200.0717093 magnetization 2.1965083
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.334409 electrons x Angstroem
Tr[quadrupol] -14419.033496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003272 eV
added-field ion interaction -15.805817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61955E+00 rms(broyden)= 0.61955E+00
rms(prec ) = 0.62533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8972
6.1085 2.8076 2.8076 2.4338 2.4338 2.1491 2.1491 1.3872 1.3872 1.4123
1.1882 1.0043 0.6272 0.6272 0.8462 0.6806 0.6806 0.6554 0.0655 0.0655
0.5852 0.3734 0.3734 0.0842 0.3865 0.3865 0.3671 0.2084 0.2084 0.1646
0.1698 0.1674 0.3300 0.2165 0.3027 0.3027 0.2856 0.2674 0.2571 0.2571
0.2359 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.84320412
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404043.06205324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57200984
PAW double counting = 61750.83128056 -60130.92047542
entropy T*S EENTRO = 0.00784227
eigenvalues EBANDS = -2415.95945747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55330817 eV
energy without entropy = -415.56115044 energy(sigma->0) = -415.55592226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1632010E+00 (-0.5311885E-02)
number of electron 674.0000010 magnetization 2.6444395
augmentation part 200.0777319 magnetization 1.8566789
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.341346 electrons x Angstroem
Tr[quadrupol] -14418.039532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003409 eV
added-field ion interaction -16.133700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56805E+00 rms(broyden)= 0.56805E+00
rms(prec ) = 0.61373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9187
6.3915 3.2682 3.2682 2.2016 2.2016 2.2518 2.2518 1.4589 1.4589 1.4235
1.1870 0.8292 0.8292 1.0107 0.8368 0.7292 0.7292 0.0772 0.0772 0.6408
0.5817 0.0580 0.4091 0.4091 0.3968 0.3968 0.2230 0.2230 0.1637 0.1637
0.1670 0.1670 0.3336 0.2828 0.2828 0.2158 0.3183 0.3061 0.2369 0.2443
0.2559 0.2671 0.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.51518362
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404021.03020173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35862167
PAW double counting = 61748.19456590 -60128.10220718
entropy T*S EENTRO = 0.00774469
eigenvalues EBANDS = -2437.79455733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71650920 eV
energy without entropy = -415.72425389 energy(sigma->0) = -415.71909077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2878572E+00 (-0.4380976E-02)
number of electron 674.0000010 magnetization 2.2855849
augmentation part 200.0866802 magnetization 1.5790386
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.344832 electrons x Angstroem
Tr[quadrupol] -14417.260718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003479 eV
added-field ion interaction -16.298481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57360E+00 rms(broyden)= 0.57360E+00
rms(prec ) = 0.68066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9192
6.5328 3.4924 3.4924 2.2221 2.2221 2.2250 2.2250 1.5080 1.5080 1.3751
0.8100 0.8100 1.1406 1.0125 0.2548 0.8420 0.7273 0.7273 0.0848 0.6374
0.5803 0.0360 0.4573 0.4573 0.2495 0.2495 0.1295 0.3827 0.3827 0.1729
0.1654 0.1670 0.1670 0.3335 0.2161 0.3166 0.3070 0.2367 0.2436 0.2558
0.2707 0.2707 0.2666 0.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.35033282
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -404001.10293860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02091401
PAW double counting = 61745.48081502 -60125.22134002
entropy T*S EENTRO = 0.00603925
eigenvalues EBANDS = -2457.67253006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00436640 eV
energy without entropy = -416.01040565 energy(sigma->0) = -416.00637948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17235
total energy-change (2. order) :-0.1651894E+00 (-0.4019681E-03)
number of electron 674.0000010 magnetization 1.6372936
augmentation part 200.0850054 magnetization 0.9960435
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.362237 electrons x Angstroem
Tr[quadrupol] -14417.166730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003839 eV
added-field ion interaction -14.959561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60186E+00 rms(broyden)= 0.60186E+00
rms(prec ) = 0.73058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7584
4.3940 2.4104 2.4104 1.4237 1.4237 1.4634 1.3236 1.3236 0.5069 0.5069
0.8445 0.8445 1.0341 0.9791 0.9791 0.0209 0.7187 0.7187 0.7888 0.6723
0.6723 0.0385 0.3885 0.3839 0.1647 0.1674 0.1695 0.1845 0.3467 0.3467
0.3070 0.3070 0.3063 0.2148 0.2918 0.2363 0.2468 0.2488 0.2598 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.68889241
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403998.19579283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86334672
PAW double counting = 61745.23988119 -60124.99758831
entropy T*S EENTRO = 0.00459688
eigenvalues EBANDS = -2461.90723298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16955575 eV
energy without entropy = -416.17415264 energy(sigma->0) = -416.17108805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) :-0.8363658E+00 (-0.4088080E-01)
number of electron 674.0000010 magnetization 1.4674996
augmentation part 200.1581212 magnetization 1.0114006
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.272175 electrons x Angstroem
Tr[quadrupol] -14415.359933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002167 eV
added-field ion interaction -8.803976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75097E+00 rms(broyden)= 0.75095E+00
rms(prec ) = 0.98080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7468
4.3946 2.3855 2.3855 1.3947 1.3947 1.5547 1.3334 1.3334 0.5354 0.5354
0.8456 0.8456 1.0241 0.9450 0.9450 0.8064 0.7415 0.7415 0.6849 0.6849
0.0115 0.0239 0.3964 0.3964 0.3825 0.3450 0.3450 0.1628 0.1628 0.1675
0.1683 0.1938 0.2161 0.3039 0.2914 0.2829 0.2361 0.2440 0.2508 0.2598
0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.84614966
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403934.31019002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93937815
PAW double counting = 61705.77337294 -60085.07832011
entropy T*S EENTRO = 0.00350931
eigenvalues EBANDS = -2532.31416270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00592160 eV
energy without entropy = -417.00943091 energy(sigma->0) = -417.00709137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17527
total energy-change (2. order) :-0.2341289E-01 (-0.4894537E-03)
number of electron 674.0000010 magnetization 1.4718587
augmentation part 200.1538660 magnetization 1.0598802
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.289914 electrons x Angstroem
Tr[quadrupol] -14415.391314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002459 eV
added-field ion interaction -8.512802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76015E+00 rms(broyden)= 0.76015E+00
rms(prec ) = 0.10037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7541
4.7276 2.1451 2.1451 2.1046 1.3784 1.3784 0.6805 0.6805 1.3572 0.3132
1.2350 0.8800 0.8800 1.0104 0.9168 0.9168 0.8932 0.7606 0.7210 0.6329
0.6329 0.0131 0.0417 0.4845 0.3863 0.3863 0.3439 0.3439 0.1823 0.1645
0.1671 0.1695 0.3092 0.2976 0.2186 0.2799 0.2309 0.2366 0.2440 0.2518
0.2630 0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.13703121
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403933.79824833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94964446
PAW double counting = 61709.30803675 -60088.59695987
entropy T*S EENTRO = 0.00366473
eigenvalues EBANDS = -2533.16684460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02933448 eV
energy without entropy = -417.03299921 energy(sigma->0) = -417.03055606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15988
total energy-change (2. order) :-0.8002573E-01 (-0.1619444E-03)
number of electron 674.0000010 magnetization 1.4465343
augmentation part 200.1598089 magnetization 1.0295686
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.305904 electrons x Angstroem
Tr[quadrupol] -14415.279062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002738 eV
added-field ion interaction -8.069608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80190E+00 rms(broyden)= 0.80190E+00
rms(prec ) = 0.10666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7622
4.5830 2.2154 2.2154 2.0275 1.0826 1.0826 1.2784 1.2784 1.2809 1.2809
0.5462 0.5462 1.0147 1.0147 1.0007 0.9407 0.8214 0.7634 0.6741 0.6741
0.6635 0.0021 0.5413 0.0469 0.4499 0.3857 0.3857 0.3448 0.3448 0.1645
0.1671 0.1694 0.1823 0.3061 0.2987 0.2871 0.2189 0.2669 0.2669 0.2303
0.2363 0.2430 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.57994729
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403930.62596127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91828290
PAW double counting = 61703.16808418 -60082.45792641
entropy T*S EENTRO = 0.00503072
eigenvalues EBANDS = -2536.83115879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10936022 eV
energy without entropy = -417.11439093 energy(sigma->0) = -417.11103712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8817
total energy-change (2. order) : 0.8611549E-02 (-0.5534080E-05)
number of electron 674.0000010 magnetization 1.1299189
augmentation part 200.1595481 magnetization 0.7195072
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.305940 electrons x Angstroem
Tr[quadrupol] -14415.322937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002738 eV
added-field ion interaction -8.070553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79716E+00 rms(broyden)= 0.79716E+00
rms(prec ) = 0.10600E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7770
4.5909 2.2602 2.2602 2.0191 1.3072 1.3072 1.2761 1.2761 0.6757 0.6757
1.3159 1.3159 1.0040 1.0040 1.0334 1.0334 0.8858 0.7533 0.6862 0.6862
0.6830 0.0072 0.5297 0.0607 0.4493 0.4003 0.4003 0.3699 0.1645 0.1672
0.1694 0.1823 0.3257 0.3257 0.3171 0.2881 0.2881 0.2181 0.2222 0.2641
0.2641 0.2362 0.2450 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.57900168
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403931.26917288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92131389
PAW double counting = 61704.31574391 -60083.60626097
entropy T*S EENTRO = 0.00475780
eigenvalues EBANDS = -2536.18047325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10074867 eV
energy without entropy = -417.10550647 energy(sigma->0) = -417.10233460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17510
total energy-change (2. order) :-0.6629997E-01 (-0.4310032E-03)
number of electron 674.0000010 magnetization 0.0953356
augmentation part 200.1487930 magnetization -0.2135545
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.342679 electrons x Angstroem
Tr[quadrupol] -14415.480190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003435 eV
added-field ion interaction -9.039710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82590E+00 rms(broyden)= 0.82590E+00
rms(prec ) = 0.11139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7121
1.9627 1.9627 1.9166 1.9166 1.6019 1.1647 1.1647 0.6782 0.6782 1.2038
1.2038 1.2568 1.0105 0.9470 0.9470 0.7572 0.7572 0.7596 0.0053 0.6702
0.5271 0.4875 0.4875 0.3906 0.1684 0.1684 0.1791 0.1949 0.3353 0.3228
0.3228 0.2683 0.2683 0.2977 0.2977 0.2211 0.2347 0.2573 0.2437 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.60914751
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403936.31687230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93681718
PAW double counting = 61714.56022946 -60093.87490628
entropy T*S EENTRO = 0.00486359
eigenvalues EBANDS = -2530.22066896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16704864 eV
energy without entropy = -417.17191223 energy(sigma->0) = -417.16866983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1923968E+00 (-0.1687425E-02)
number of electron 674.0000010 magnetization 0.0091799
augmentation part 200.1334709 magnetization -0.0012748
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.416505 electrons x Angstroem
Tr[quadrupol] -14415.546623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005075 eV
added-field ion interaction -13.472607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91139E+00 rms(broyden)= 0.91139E+00
rms(prec ) = 0.12532E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7043
1.9022 1.9022 1.9990 1.9990 1.2347 1.2347 1.5545 0.6293 0.6293 1.2067
1.2067 1.2676 1.0044 0.9464 0.9464 0.7553 0.7553 0.7507 0.0000 0.6754
0.3721 0.3721 0.4967 0.4967 0.4495 0.4027 0.1627 0.1627 0.1709 0.1822
0.3334 0.3213 0.3079 0.2967 0.2967 0.2218 0.2365 0.2365 0.2507 0.2507
0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.17461032
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403943.86180471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93040926
PAW double counting = 61726.08991047 -60105.49869553
entropy T*S EENTRO = 0.00702885
eigenvalues EBANDS = -2518.33524525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35944541 eV
energy without entropy = -417.36647426 energy(sigma->0) = -417.36178836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12261
total energy-change (2. order) : 0.2980167E-01 (-0.3466183E-04)
number of electron 674.0000010 magnetization -0.2107293
augmentation part 200.1310717 magnetization -0.1915327
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.417600 electrons x Angstroem
Tr[quadrupol] -14415.529133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005102 eV
added-field ion interaction -14.753977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89779E+00 rms(broyden)= 0.89779E+00
rms(prec ) = 0.12331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7307
2.5187 2.5187 1.6245 1.6245 1.4986 1.4986 1.4401 1.2712 1.2712 0.5803
0.5803 1.2732 1.0189 1.0189 1.0002 0.6666 0.6666 0.7417 0.7417 0.7291
0.0012 0.6634 0.4863 0.4863 0.4295 0.4026 0.1596 0.1654 0.1712 0.1840
0.3315 0.3315 0.3139 0.3014 0.2937 0.2166 0.2279 0.2345 0.2488 0.2488
0.2546 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.89321329
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403946.97010021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94395658
PAW double counting = 61727.21858442 -60106.63321670
entropy T*S EENTRO = 0.00628397
eigenvalues EBANDS = -2513.92270624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32964374 eV
energy without entropy = -417.33592771 energy(sigma->0) = -417.33173840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16103
total energy-change (2. order) :-0.5328043E-01 (-0.1842296E-03)
number of electron 674.0000010 magnetization -0.5487342
augmentation part 200.1234077 magnetization -0.4509685
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.441296 electrons x Angstroem
Tr[quadrupol] -14415.576618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005697 eV
added-field ion interaction -15.591180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92174E+00 rms(broyden)= 0.92174E+00
rms(prec ) = 0.12726E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7682
3.8183 2.6461 1.9577 1.9577 1.3025 1.3025 1.4617 1.3023 1.3023 0.6063
0.6063 1.2437 0.9773 0.9773 1.0008 0.8655 0.8655 0.7446 0.7446 0.6768
0.6506 0.0027 0.4843 0.4843 0.4488 0.3961 0.3439 0.3439 0.3336 0.1695
0.1695 0.1673 0.1698 0.1843 0.2952 0.2952 0.2186 0.2675 0.2668 0.2372
0.2482 0.2482 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.05541566
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403950.58126164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96360571
PAW double counting = 61728.37707656 -60107.80159396
entropy T*S EENTRO = 0.00756947
eigenvalues EBANDS = -2509.53807714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38292417 eV
energy without entropy = -417.39049364 energy(sigma->0) = -417.38544733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16163
total energy-change (2. order) :-0.6379908E-01 (-0.2155073E-03)
number of electron 674.0000010 magnetization -0.7194662
augmentation part 200.1136988 magnetization -0.5123554
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.470394 electrons x Angstroem
Tr[quadrupol] -14415.707791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006473 eV
added-field ion interaction -16.619207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95331E+00 rms(broyden)= 0.95331E+00
rms(prec ) = 0.13215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7911
4.9354 2.6795 2.0511 2.0511 1.2878 1.2878 1.3611 1.3611 1.1918 1.1918
1.0619 1.0619 0.5994 0.5994 1.0013 1.0013 0.8318 0.7564 0.7564 0.6630
0.6630 0.0045 0.6018 0.4758 0.4758 0.3987 0.3443 0.3443 0.3292 0.1908
0.1908 0.1677 0.1698 0.1829 0.2129 0.2129 0.2993 0.2890 0.2749 0.2567
0.2567 0.2501 0.2401 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.02661175
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403956.26125148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98759711
PAW double counting = 61730.16095133 -60109.60352500
entropy T*S EENTRO = 0.00916233
eigenvalues EBANDS = -2502.90061046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44672325 eV
energy without entropy = -417.45588558 energy(sigma->0) = -417.44977736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12940
total energy-change (2. order) : 0.3404495E-01 (-0.5616927E-04)
number of electron 674.0000010 magnetization -1.0227534
augmentation part 200.1138266 magnetization -0.7603380
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.474028 electrons x Angstroem
Tr[quadrupol] -14415.878537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006574 eV
added-field ion interaction -16.747616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94539E+00 rms(broyden)= 0.94539E+00
rms(prec ) = 0.13080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8071
5.7604 1.9005 1.8150 1.8150 1.3919 1.3919 1.3568 1.3568 0.7268 0.7268
1.1537 1.0827 0.9313 0.9313 0.8734 0.8734 0.7028 0.7028 0.7411 0.0115
0.6000 0.4715 0.4715 0.4272 0.3460 0.3460 0.2255 0.2255 0.1672 0.1720
0.1813 0.3320 0.2192 0.3009 0.2415 0.2415 0.2557 0.2557 0.2852 0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.89810262
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403959.49977743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99676074
PAW double counting = 61730.24191552 -60109.69271021
entropy T*S EENTRO = 0.00905795
eigenvalues EBANDS = -2499.50036866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41267830 eV
energy without entropy = -417.42173625 energy(sigma->0) = -417.41569761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16645
total energy-change (2. order) :-0.1502816E-01 (-0.3549279E-03)
number of electron 674.0000010 magnetization -1.1243716
augmentation part 200.0956844 magnetization -0.7593294
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.491978 electrons x Angstroem
Tr[quadrupol] -14416.012574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007081 eV
added-field ion interaction -17.381789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96601E+00 rms(broyden)= 0.96601E+00
rms(prec ) = 0.13380E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8266
6.3127 2.0203 2.0203 1.8730 1.3798 1.3798 0.7091 0.7091 1.3407 1.3407
0.9968 0.9968 1.1493 1.1246 0.8954 0.8954 0.7016 0.7016 0.7735 0.0061
0.6002 0.5138 0.5138 0.4455 0.3686 0.3686 0.1665 0.1718 0.1782 0.3383
0.3271 0.3008 0.2179 0.2573 0.2573 0.2349 0.2349 0.2882 0.2553 0.2553
0.2685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.26342200
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403967.46545579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06865546
PAW double counting = 61739.03656073 -60118.52201374
entropy T*S EENTRO = 0.01049738
eigenvalues EBANDS = -2490.95371365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42770646 eV
energy without entropy = -417.43820384 energy(sigma->0) = -417.43120559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16449
total energy-change (2. order) :-0.7079040E-01 (-0.2239108E-03)
number of electron 674.0000010 magnetization -1.2357636
augmentation part 200.0868514 magnetization -0.8394896
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.502821 electrons x Angstroem
Tr[quadrupol] -14415.956986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007397 eV
added-field ion interaction -17.764879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99880E+00 rms(broyden)= 0.99880E+00
rms(prec ) = 0.13849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8492
7.2399 2.0220 2.0220 1.9904 1.3737 1.3737 0.7819 0.7819 1.4910 1.3826
1.0467 1.0467 1.1524 1.1524 0.8715 0.8715 0.8327 0.6925 0.6925 0.0104
0.5981 0.5598 0.5598 0.1325 0.4282 0.4282 0.1624 0.1705 0.1836 0.3446
0.3386 0.3386 0.2139 0.3013 0.3013 0.2890 0.2276 0.2419 0.2419 0.2626
0.2569 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.88001639
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403969.89048521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08930354
PAW double counting = 61738.48262602 -60117.98836443
entropy T*S EENTRO = 0.01162590
eigenvalues EBANDS = -2488.21756023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49849686 eV
energy without entropy = -417.51012276 energy(sigma->0) = -417.50237216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16317
total energy-change (2. order) :-0.9834282E-01 (-0.2235989E-03)
number of electron 674.0000010 magnetization -1.2653126
augmentation part 200.0794221 magnetization -0.8234601
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.518818 electrons x Angstroem
Tr[quadrupol] -14415.904217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007875 eV
added-field ion interaction -18.330079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10462E+01 rms(broyden)= 0.10462E+01
rms(prec ) = 0.14544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8558
7.4545 2.2734 2.2734 1.4603 1.4603 1.6607 1.6607 0.8960 0.8960 1.3545
1.0819 1.0819 1.1697 0.9715 0.8968 0.8968 0.8799 0.6631 0.6631 0.0800
0.6026 0.5906 0.5906 0.0159 0.4381 0.4381 0.3590 0.3360 0.3360 0.1641
0.1706 0.1845 0.1914 0.3166 0.3032 0.2135 0.2187 0.2864 0.2408 0.2453
0.2592 0.2592 0.2636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.31433905
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403972.46888410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11288333
PAW double counting = 61738.72160976 -60118.24191324
entropy T*S EENTRO = 0.01289294
eigenvalues EBANDS = -2485.18210857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59683968 eV
energy without entropy = -417.60973262 energy(sigma->0) = -417.60113733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11420
total energy-change (2. order) :-0.1796871E-02 (-0.2047776E-04)
number of electron 674.0000010 magnetization -1.2378386
augmentation part 200.0802858 magnetization -0.7795586
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.520613 electrons x Angstroem
Tr[quadrupol] -14415.962859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007929 eV
added-field ion interaction -18.393486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10522E+01 rms(broyden)= 0.10522E+01
rms(prec ) = 0.14615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8594
7.3759 2.3317 2.3317 1.5686 1.5686 1.2289 1.2289 1.5542 1.5542 1.3382
1.0710 1.0710 1.1614 1.0836 0.8808 0.8808 0.8646 0.1182 0.6547 0.6547
0.6043 0.5963 0.5963 0.0049 0.4311 0.4311 0.4156 0.3431 0.3431 0.1537
0.1705 0.1676 0.1842 0.3167 0.3031 0.2900 0.2084 0.2120 0.2621 0.2621
0.2403 0.2482 0.2482 0.2587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.25087691
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403973.83332865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11724938
PAW double counting = 61736.66214543 -60116.18403705
entropy T*S EENTRO = 0.01313706
eigenvalues EBANDS = -2483.75902079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59863655 eV
energy without entropy = -417.61177361 energy(sigma->0) = -417.60301557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11285
total energy-change (2. order) : 0.2838470E-01 (-0.2315835E-04)
number of electron 674.0000010 magnetization -1.2195421
augmentation part 200.0830560 magnetization -0.7765482
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.513746 electrons x Angstroem
Tr[quadrupol] -14415.945671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007722 eV
added-field ion interaction -18.150883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10381E+01 rms(broyden)= 0.10381E+01
rms(prec ) = 0.14405E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8620
7.0519 2.4284 2.4284 1.6388 1.6388 1.2255 1.2255 1.1727 1.1727 1.2159
1.2159 1.0557 0.8212 0.8212 0.8431 0.8306 0.8306 0.6981 0.0340 0.1944
0.1944 0.5783 0.5067 0.5067 0.3874 0.3739 0.1799 0.1799 0.1692 0.1767
0.3203 0.3203 0.2135 0.2916 0.2879 0.2590 0.2590 0.2508 0.2405 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.49368773
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403972.37286673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10685325
PAW double counting = 61736.39230107 -60115.90711011
entropy T*S EENTRO = 0.01273500
eigenvalues EBANDS = -2485.43019322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57025185 eV
energy without entropy = -417.58298685 energy(sigma->0) = -417.57449685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13358
total energy-change (2. order) :-0.3100796E-01 (-0.6945385E-04)
number of electron 674.0000010 magnetization -1.2181503
augmentation part 200.0736234 magnetization -0.7742143
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.519158 electrons x Angstroem
Tr[quadrupol] -14415.907450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007885 eV
added-field ion interaction -18.342092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10494E+01 rms(broyden)= 0.10494E+01
rms(prec ) = 0.14603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8450
7.0419 2.4187 2.4187 1.6073 1.6073 1.1931 1.1931 1.1868 1.1868 1.2118
1.2118 1.0451 0.8355 0.8355 0.8692 0.8158 0.8158 0.6941 0.0402 0.5748
0.1956 0.1956 0.5152 0.4777 0.3842 0.3599 0.3599 0.1663 0.1663 0.1687
0.1763 0.3091 0.3091 0.3106 0.2157 0.2796 0.2583 0.2583 0.2515 0.2412
0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.30231509
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403973.62768471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12912009
PAW double counting = 61741.23841964 -60120.73640156
entropy T*S EENTRO = 0.01299758
eigenvalues EBANDS = -2484.05436710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60125981 eV
energy without entropy = -417.61425739 energy(sigma->0) = -417.60559234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9373
total energy-change (2. order) : 0.1707478E-01 (-0.6366749E-05)
number of electron 674.0000010 magnetization -1.2324933
augmentation part 200.0754167 magnetization -0.7887073
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.517058 electrons x Angstroem
Tr[quadrupol] -14415.930085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007821 eV
added-field ion interaction -18.267891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10434E+01 rms(broyden)= 0.10434E+01
rms(prec ) = 0.14510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8399
6.9644 2.4505 2.4505 1.2783 1.2783 1.4967 1.4967 1.2547 1.2547 1.2008
1.2008 1.0638 0.9476 0.8541 0.8541 0.7975 0.7975 0.0268 0.2091 0.2091
0.6131 0.6131 0.5633 0.5253 0.5253 0.3909 0.3753 0.1914 0.1914 0.1746
0.1746 0.1688 0.3181 0.3181 0.3013 0.2158 0.2796 0.2586 0.2586 0.2512
0.2413 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.37658001
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403973.48590893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12635134
PAW double counting = 61741.00826288 -60120.50279600
entropy T*S EENTRO = 0.01285814
eigenvalues EBANDS = -2484.25387363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58418503 eV
energy without entropy = -417.59704317 energy(sigma->0) = -417.58847108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10033
total energy-change (2. order) :-0.5266297E-02 (-0.8057494E-05)
number of electron 674.0000010 magnetization -1.2355208
augmentation part 200.0753564 magnetization -0.7842730
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.520243 electrons x Angstroem
Tr[quadrupol] -14415.942427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007918 eV
added-field ion interaction -18.380393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10464E+01 rms(broyden)= 0.10464E+01
rms(prec ) = 0.14563E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8517
6.9585 2.4388 2.4388 1.4023 1.4023 1.4723 1.4723 1.5572 1.5572 1.1672
1.1672 1.0607 1.0607 0.8555 0.8555 0.8285 0.7283 0.6719 0.6719 0.2051
0.2051 0.0208 0.5700 0.5338 0.5338 0.4652 0.3950 0.3709 0.3180 0.3180
0.1652 0.1710 0.1837 0.1837 0.1767 0.2971 0.2182 0.2767 0.2601 0.2549
0.2549 0.2400 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.26398155
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403973.80633364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12882891
PAW double counting = 61741.68681306 -60121.17986678
entropy T*S EENTRO = 0.01301599
eigenvalues EBANDS = -2483.83023158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58945132 eV
energy without entropy = -417.60246732 energy(sigma->0) = -417.59378999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7497
total energy-change (2. order) :-0.6294104E-03 (-0.3467415E-05)
number of electron 674.0000010 magnetization -1.2263093
augmentation part 200.0752593 magnetization -0.7722962
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.521482 electrons x Angstroem
Tr[quadrupol] -14415.951501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007956 eV
added-field ion interaction -18.424168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10471E+01 rms(broyden)= 0.10471E+01
rms(prec ) = 0.14577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8586
7.0970 2.3428 2.3428 1.4131 1.4131 1.7622 1.7622 1.5018 1.5018 1.2792
1.2792 1.0501 1.0501 0.8482 0.8482 0.8101 0.7807 0.7807 0.0337 0.1921
0.1921 0.6737 0.5587 0.5587 0.5689 0.5111 0.3942 0.3686 0.1773 0.1773
0.1645 0.1702 0.1778 0.3367 0.3265 0.3030 0.2147 0.2929 0.2772 0.2573
0.2573 0.2406 0.2406 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.22016895
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403973.97621283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12991152
PAW double counting = 61742.07112557 -60121.56248924
entropy T*S EENTRO = 0.01306154
eigenvalues EBANDS = -2483.61998741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59008073 eV
energy without entropy = -417.60314227 energy(sigma->0) = -417.59443458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7974
total energy-change (2. order) : 0.3688574E-02 (-0.5566868E-05)
number of electron 674.0000010 magnetization -1.3414089
augmentation part 200.0738013 magnetization -0.8874524
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.521788 electrons x Angstroem
Tr[quadrupol] -14415.970514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007965 eV
added-field ion interaction -18.434987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10462E+01 rms(broyden)= 0.10462E+01
rms(prec ) = 0.14562E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8179
6.6186 2.1753 2.0333 2.0333 1.0016 1.0016 1.4702 1.3254 1.3254 1.0953
0.9958 0.9958 0.8178 0.8178 0.8130 0.7474 0.0574 0.6945 0.3915 0.3915
0.5422 0.5422 0.5135 0.0832 0.4488 0.3721 0.1625 0.1688 0.1688 0.1793
0.3216 0.3216 0.2182 0.3019 0.2882 0.2378 0.2468 0.2608 0.2608 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.20934083
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403974.50086328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13246052
PAW double counting = 61742.91163561 -60122.40315601
entropy T*S EENTRO = 0.01307052
eigenvalues EBANDS = -2483.08322150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58639216 eV
energy without entropy = -417.59946268 energy(sigma->0) = -417.59074900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17393
total energy-change (2. order) :-0.2056405E+00 (-0.7401153E-03)
number of electron 674.0000010 magnetization -1.4358484
augmentation part 200.0471051 magnetization -0.9607293
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.551334 electrons x Angstroem
Tr[quadrupol] -14415.603327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008893 eV
added-field ion interaction -19.478864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11116E+01 rms(broyden)= 0.11116E+01
rms(prec ) = 0.15620E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8101
6.6039 2.2491 2.0403 2.0403 0.9721 0.9721 1.4934 1.2935 1.2935 1.0788
1.0788 0.9918 0.8318 0.8318 0.8984 0.0856 0.4251 0.4251 0.7107 0.7107
0.5431 0.5431 0.0649 0.4783 0.4783 0.3937 0.1628 0.1691 0.1691 0.1737
0.1943 0.2044 0.3402 0.3204 0.3204 0.2423 0.2648 0.2648 0.2727 0.2886
0.2964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.16453552
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403974.51592837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17300593
PAW double counting = 61754.06280216 -60133.56746349
entropy T*S EENTRO = 0.01378763
eigenvalues EBANDS = -2482.25711322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79203268 eV
energy without entropy = -417.80582031 energy(sigma->0) = -417.79662855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13489
total energy-change (2. order) : 0.2096562E-01 (-0.6851595E-04)
number of electron 674.0000010 magnetization -1.5521718
augmentation part 200.0424031 magnetization -1.0466689
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.555795 electrons x Angstroem
Tr[quadrupol] -14415.714430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009037 eV
added-field ion interaction -19.636461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11042E+01 rms(broyden)= 0.11042E+01
rms(prec ) = 0.15486E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8241
6.6492 2.2587 2.0134 2.0134 1.0271 1.0271 1.4263 1.4263 1.3431 1.1952
1.1496 0.5191 0.5191 0.9283 0.9283 0.9217 0.7495 0.7495 0.0135 0.7012
0.6481 0.6481 0.4898 0.4670 0.4670 0.3933 0.1577 0.1655 0.1709 0.1709
0.1768 0.3533 0.2148 0.2277 0.3190 0.3190 0.2494 0.2699 0.2699 0.2797
0.2797 0.3135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.00679427
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403976.74976459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17309421
PAW double counting = 61756.48148221 -60136.00080607
entropy T*S EENTRO = 0.01428819
eigenvalues EBANDS = -2479.83049644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77106706 eV
energy without entropy = -417.78535525 energy(sigma->0) = -417.77582979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14163
total energy-change (2. order) :-0.6523493E-01 (-0.7772183E-04)
number of electron 674.0000010 magnetization -1.7246725
augmentation part 200.0384994 magnetization -1.1845632
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.569098 electrons x Angstroem
Tr[quadrupol] -14415.689494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009475 eV
added-field ion interaction -20.106482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11261E+01 rms(broyden)= 0.11261E+01
rms(prec ) = 0.15808E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8498
7.0902 2.4718 2.4718 1.9083 1.4966 1.4966 0.7449 0.7449 0.9167 0.9167
1.3136 1.2477 1.1407 0.9682 0.9466 0.9466 0.7865 0.7865 0.0095 0.7036
0.6509 0.6509 0.5032 0.4852 0.4852 0.3938 0.3938 0.1568 0.1659 0.1718
0.1728 0.1728 0.2138 0.2138 0.3370 0.3198 0.3198 0.2981 0.2517 0.2589
0.2589 0.2851 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.53633566
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403977.04994262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16083361
PAW double counting = 61758.29538940 -60137.83716644
entropy T*S EENTRO = 0.01467928
eigenvalues EBANDS = -2479.09077204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83630198 eV
energy without entropy = -417.85098126 energy(sigma->0) = -417.84119508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15920
total energy-change (2. order) :-0.1214443E+00 (-0.1887826E-03)
number of electron 674.0000010 magnetization -1.7485366
augmentation part 200.0336120 magnetization -1.1523625
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.588795 electrons x Angstroem
Tr[quadrupol] -14415.623766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010142 eV
added-field ion interaction -20.802387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11673E+01 rms(broyden)= 0.11673E+01
rms(prec ) = 0.16415E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8517
7.0933 2.8349 2.8349 1.8101 1.1006 1.1006 0.7471 0.7471 1.3081 1.3081
1.3666 1.2987 1.1628 1.0372 0.9321 0.7759 0.7759 0.8449 0.7262 0.6633
0.0002 0.6449 0.5138 0.4765 0.4250 0.4250 0.4133 0.1482 0.1986 0.1986
0.1653 0.1799 0.1770 0.1692 0.2260 0.3358 0.3197 0.3197 0.3092 0.2503
0.2600 0.2729 0.2884 0.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.83976322
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403977.05092352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14186522
PAW double counting = 61760.87593320 -60140.44796367
entropy T*S EENTRO = 0.01488091
eigenvalues EBANDS = -2478.46564282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.95774630 eV
energy without entropy = -417.97262721 energy(sigma->0) = -417.96270661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9232
total energy-change (2. order) :-0.1427938E-01 (-0.6729434E-05)
number of electron 674.0000010 magnetization 2.5049155
augmentation part 200.0329912 magnetization 3.1081860
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.590465 electrons x Angstroem
Tr[quadrupol] -14415.617273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010200 eV
added-field ion interaction -20.861368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11707E+01 rms(broyden)= 0.11707E+01
rms(prec ) = 0.16459E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8342
5.4830 2.8815 1.8416 1.8416 1.8568 1.4685 1.2955 1.2955 1.1700 1.0571
1.0571 0.7960 0.7960 0.8448 0.8448 0.8026 0.7030 0.6346 0.6346 0.1039
0.5234 0.4784 0.4691 0.4125 0.1639 0.1653 0.1696 0.1767 0.2048 0.3531
0.3531 0.2287 0.3243 0.3049 0.3049 0.2433 0.2550 0.2680 0.2701 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.78072488
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403976.73164454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13349973
PAW double counting = 61761.39606180 -60140.97218042
entropy T*S EENTRO = 0.01493978
eigenvalues EBANDS = -2478.72776807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97202568 eV
energy without entropy = -417.98696546 energy(sigma->0) = -417.97700561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.2209258E+01 (-0.1845172E+00)
number of electron 674.0000010 magnetization 1.8986685
augmentation part 200.2467379 magnetization 1.3438693
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.091068 electrons x Angstroem
Tr[quadrupol] -14416.035977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction -4.847731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26377E+00 rms(broyden)= 0.26335E+00
rms(prec ) = 0.27710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8198
5.6872 2.7523 1.6830 1.6830 1.9009 1.4652 1.3009 1.3009 1.1455 1.0577
1.0577 0.7647 0.7647 0.8399 0.8399 0.8559 0.6977 0.6632 0.6632 0.5632
0.5388 0.4947 0.1035 0.4448 0.3687 0.1642 0.1642 0.1694 0.1763 0.3478
0.2105 0.2279 0.2279 0.3289 0.2990 0.2990 0.3029 0.2519 0.2685 0.2690
0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.80431851
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403932.10860597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12697222
PAW double counting = 61743.92923280 -60122.43456644
entropy T*S EENTRO = 0.00575902
eigenvalues EBANDS = -2539.22021932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76276802 eV
energy without entropy = -415.76852704 energy(sigma->0) = -415.76468769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.2565750E+00 (-0.2790274E-02)
number of electron 674.0000010 magnetization 1.5184689
augmentation part 200.2275242 magnetization 1.0796257
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.157047 electrons x Angstroem
Tr[quadrupol] -14416.459455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000722 eV
added-field ion interaction -4.142822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19656E+00 rms(broyden)= 0.19654E+00
rms(prec ) = 0.22187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8221
5.7110 2.7308 2.0574 1.6661 1.6661 1.4622 1.2842 1.2842 0.7905 0.7905
1.1243 1.0598 1.0598 0.9192 0.8153 0.8153 0.8159 0.7400 0.6088 0.5731
0.5731 0.5393 0.4964 0.0989 0.4142 0.3619 0.3538 0.3538 0.1637 0.1650
0.1696 0.1769 0.2047 0.3152 0.3152 0.2398 0.2398 0.2951 0.2887 0.2691
0.2656 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.50874912
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403940.40915892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32594689
PAW double counting = 61761.97452300 -60140.61651365
entropy T*S EENTRO = 0.00350359
eigenvalues EBANDS = -2531.42758422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50619303 eV
energy without entropy = -415.50969662 energy(sigma->0) = -415.50736090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17760
total energy-change (2. order) : 0.3870669E-01 (-0.1083829E-02)
number of electron 674.0000010 magnetization 1.2687795
augmentation part 200.2098726 magnetization 0.9401485
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.149815 electrons x Angstroem
Tr[quadrupol] -14416.635642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000657 eV
added-field ion interaction -7.080990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14880E+00 rms(broyden)= 0.14880E+00
rms(prec ) = 0.16560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8380
5.6749 2.8418 2.2013 1.7463 1.7463 1.5152 1.3432 1.3432 1.2809 0.8718
0.8718 1.0432 0.9978 0.9978 0.8892 0.8892 0.7356 0.7356 0.7181 0.6291
0.6144 0.5649 0.4971 0.1028 0.4231 0.3953 0.3759 0.1641 0.1641 0.1694
0.1781 0.2054 0.3474 0.3263 0.2425 0.2425 0.2423 0.3081 0.2924 0.2924
0.2622 0.2760 0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.57064621
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403949.80554063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.36149426
PAW double counting = 61778.54924988 -60157.28950680
entropy T*S EENTRO = 0.00182138
eigenvalues EBANDS = -2518.98999182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46748635 eV
energy without entropy = -415.46930773 energy(sigma->0) = -415.46809347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17782
total energy-change (2. order) :-0.1177339E-02 (-0.1376111E-02)
number of electron 674.0000010 magnetization 0.9299022
augmentation part 200.2022257 magnetization 0.6846994
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.161174 electrons x Angstroem
Tr[quadrupol] -14416.985900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000760 eV
added-field ion interaction -4.732573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97839E-01 rms(broyden)= 0.97836E-01
rms(prec ) = 0.11367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8424
5.6371 2.8907 2.3045 1.7890 1.7890 1.7151 1.3337 1.3337 1.3678 0.8583
0.8583 1.0792 1.0197 1.0197 0.8399 0.8399 0.8005 0.7691 0.7691 0.6236
0.6236 0.5682 0.5240 0.0951 0.4651 0.4160 0.1641 0.1641 0.1696 0.1771
0.2051 0.3782 0.3546 0.3438 0.3438 0.2406 0.2406 0.3004 0.3004 0.2929
0.2763 0.2763 0.2623 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.91895986
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403957.67500967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35399522
PAW double counting = 61782.34403282 -60161.13820402
entropy T*S EENTRO = 0.00037215
eigenvalues EBANDS = -2513.40715120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46866368 eV
energy without entropy = -415.46903583 energy(sigma->0) = -415.46878773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17327
total energy-change (2. order) :-0.1825530E+00 (-0.6308986E-03)
number of electron 674.0000010 magnetization 0.6316122
augmentation part 200.2016525 magnetization 0.4506967
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.155085 electrons x Angstroem
Tr[quadrupol] -14416.961578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000704 eV
added-field ion interaction -6.404649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55098E-01 rms(broyden)= 0.55096E-01
rms(prec ) = 0.60002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8397
5.3311 3.1525 1.9644 1.6465 1.6465 1.5187 1.2322 1.2322 1.2337 1.0980
0.8505 0.8505 0.9928 0.9586 0.9586 0.7545 0.7545 0.6628 0.5779 0.5779
0.5122 0.1076 0.4430 0.4430 0.3671 0.1744 0.1680 0.1649 0.1632 0.2054
0.3304 0.3304 0.2281 0.3135 0.2962 0.2962 0.2543 0.2543 0.2630 0.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.24693955
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403957.49179751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14117199
PAW double counting = 61784.33090599 -60163.17446326
entropy T*S EENTRO = -0.00063242
eigenvalues EBANDS = -2511.83768216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65121665 eV
energy without entropy = -415.65058424 energy(sigma->0) = -415.65100585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17070
total energy-change (2. order) :-0.1931201E+00 (-0.5838717E-03)
number of electron 674.0000010 magnetization 0.3773855
augmentation part 200.1949605 magnetization 0.2503323
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.157857 electrons x Angstroem
Tr[quadrupol] -14416.901608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000729 eV
added-field ion interaction -6.990125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38441E-01 rms(broyden)= 0.38439E-01
rms(prec ) = 0.42076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8566
4.9405 4.1626 2.1660 1.5857 1.5857 1.5619 1.2745 1.2745 1.2563 1.1550
0.9928 0.9928 0.8476 0.8476 0.8619 0.8619 0.7727 0.6957 0.6628 0.5776
0.5776 0.4934 0.1067 0.4421 0.3910 0.1739 0.1678 0.1632 0.1649 0.2055
0.3526 0.2279 0.3272 0.2532 0.2532 0.2630 0.3136 0.2946 0.2946 0.2984
0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.66143843
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403957.34614657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93181537
PAW double counting = 61789.40696526 -60168.27702542
entropy T*S EENTRO = -0.00134426
eigenvalues EBANDS = -2511.35438074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84433677 eV
energy without entropy = -415.84299250 energy(sigma->0) = -415.84388868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16969
total energy-change (2. order) :-0.1999060E+00 (-0.6477359E-03)
number of electron 674.0000010 magnetization 0.4377480
augmentation part 200.1900150 magnetization 0.3632509
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.151967 electrons x Angstroem
Tr[quadrupol] -14416.907272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000676 eV
added-field ion interaction -5.369074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34108E-01 rms(broyden)= 0.34107E-01
rms(prec ) = 0.36054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8733
4.8979 4.8979 2.1008 1.5642 1.5642 1.5716 1.5716 1.2831 1.2831 1.1887
1.0591 0.8444 0.8444 0.9858 0.9058 0.9058 0.7483 0.7483 0.6633 0.6060
0.5782 0.5231 0.1066 0.4569 0.3904 0.3904 0.1740 0.1624 0.1682 0.1649
0.2053 0.3451 0.3297 0.2277 0.3132 0.2953 0.2953 0.2788 0.2788 0.2559
0.2559 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.28254335
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403957.79792556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72801838
PAW double counting = 61788.47972314 -60167.34467000
entropy T*S EENTRO = -0.00177750
eigenvalues EBANDS = -2512.52449578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04424281 eV
energy without entropy = -416.04246531 energy(sigma->0) = -416.04365031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16414
total energy-change (2. order) :-0.1214932E+00 (-0.5702009E-03)
number of electron 674.0000010 magnetization 0.3244872
augmentation part 200.1876959 magnetization 0.2394719
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.145325 electrons x Angstroem
Tr[quadrupol] -14416.472130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000618 eV
added-field ion interaction -9.036750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26042E-01 rms(broyden)= 0.26041E-01
rms(prec ) = 0.27482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
5.2951 5.2951 2.2617 1.5734 1.5734 1.6608 1.6608 1.3089 1.2368 1.2368
1.1399 0.9722 0.9722 0.8414 0.8414 0.8084 0.8084 0.7952 0.7323 0.6661
0.5804 0.5554 0.5187 0.1065 0.4499 0.3995 0.1617 0.1732 0.1683 0.1648
0.3597 0.2069 0.2260 0.3200 0.3200 0.2468 0.2492 0.2591 0.2945 0.2945
0.2736 0.2833 0.3019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.61492485
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403955.46116673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61612859
PAW double counting = 61785.27542457 -60164.11381390
entropy T*S EENTRO = -0.00168065
eigenvalues EBANDS = -2511.22989394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16573605 eV
energy without entropy = -416.16405540 energy(sigma->0) = -416.16517583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15599
total energy-change (2. order) :-0.6897370E-01 (-0.3801667E-03)
number of electron 674.0000010 magnetization 0.2494584
augmentation part 200.1881053 magnetization 0.1828465
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.144524 electrons x Angstroem
Tr[quadrupol] -14416.192313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000611 eV
added-field ion interaction -10.280556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20226E-01 rms(broyden)= 0.20225E-01
rms(prec ) = 0.20987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9080
5.5344 5.5344 2.4778 1.5729 1.5729 1.6571 1.6571 1.3537 1.2644 1.2644
1.1638 0.8426 0.8426 0.9879 0.9879 0.8423 0.8423 0.8091 0.7539 0.6780
0.5634 0.5634 0.5194 0.1064 0.4744 0.3990 0.3990 0.1616 0.1649 0.1681
0.1727 0.2020 0.3401 0.3401 0.2260 0.2394 0.3157 0.2547 0.2592 0.2970
0.2970 0.2729 0.2871 0.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.37112550
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403952.29923754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55459269
PAW double counting = 61783.83251788 -60162.67687830
entropy T*S EENTRO = -0.00157947
eigenvalues EBANDS = -2513.14959166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23470974 eV
energy without entropy = -416.23313027 energy(sigma->0) = -416.23418325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15165
total energy-change (2. order) :-0.6630452E-01 (-0.3564287E-03)
number of electron 674.0000010 magnetization 0.0200742
augmentation part 200.1898782 magnetization -0.0365526
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.140641 electrons x Angstroem
Tr[quadrupol] -14416.000780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000579 eV
added-field ion interaction -10.004342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14586E-01 rms(broyden)= 0.14586E-01
rms(prec ) = 0.15084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9729
6.3606 6.3606 2.3824 1.6228 1.6228 1.6242 1.3183 1.3183 1.3290 1.1055
1.1055 0.9836 0.9836 0.9384 0.8123 0.7857 0.7857 0.6749 0.6749 0.5214
0.5214 0.0975 0.4785 0.4054 0.3645 0.1846 0.1630 0.1651 0.1689 0.3379
0.3379 0.2270 0.2345 0.2468 0.2468 0.2646 0.3008 0.2837 0.2837 0.2915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.64737203
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403949.02894994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49325930
PAW double counting = 61782.57359467 -60161.42839402
entropy T*S EENTRO = -0.00147973
eigenvalues EBANDS = -2516.69075775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30101426 eV
energy without entropy = -416.29953454 energy(sigma->0) = -416.30052102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15120
total energy-change (2. order) :-0.7776770E-01 (-0.4584814E-03)
number of electron 674.0000010 magnetization -0.0308885
augmentation part 200.1904618 magnetization -0.0364997
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.142125 electrons x Angstroem
Tr[quadrupol] -14415.944797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000591 eV
added-field ion interaction -9.685885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14280E-01 rms(broyden)= 0.14279E-01
rms(prec ) = 0.17276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0021
7.4201 6.3715 2.5477 1.6953 1.6953 1.6153 1.3682 1.3682 1.4414 1.0904
1.0904 0.9846 0.9846 0.9192 0.9192 0.8079 0.7732 0.7223 0.6538 0.5568
0.5206 0.5206 0.0949 0.4537 0.3824 0.3656 0.1855 0.1684 0.1631 0.1648
0.3334 0.3370 0.2270 0.2344 0.2448 0.2448 0.3014 0.2795 0.2875 0.2875
0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.96581692
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403949.20178769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42427886
PAW double counting = 61780.24883595 -60159.11812142
entropy T*S EENTRO = -0.00154861
eigenvalues EBANDS = -2516.83059713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37878196 eV
energy without entropy = -416.37723334 energy(sigma->0) = -416.37826575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13712
total energy-change (2. order) :-0.5456266E-01 (-0.1472466E-03)
number of electron 674.0000010 magnetization -0.0481650
augmentation part 200.1908812 magnetization -0.0442453
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.141517 electrons x Angstroem
Tr[quadrupol] -14415.869252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000586 eV
added-field ion interaction -9.222223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10082E-01 rms(broyden)= 0.10082E-01
rms(prec ) = 0.12242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0285
8.3025 6.3273 2.9348 1.6682 1.6682 1.6198 1.6198 1.3757 1.3757 1.0931
1.0931 1.0203 1.0203 1.0244 0.9365 0.8293 0.7361 0.7361 0.7114 0.6653
0.5260 0.5260 0.0944 0.4674 0.4069 0.1631 0.1647 0.1685 0.1840 0.3656
0.3502 0.3377 0.3195 0.2285 0.2346 0.2346 0.2492 0.3013 0.2884 0.2884
0.2718 0.2685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.42948358
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403947.67361835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36787668
PAW double counting = 61780.10072281 -60158.96865963
entropy T*S EENTRO = -0.00151671
eigenvalues EBANDS = -2518.82197415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43334462 eV
energy without entropy = -416.43182790 energy(sigma->0) = -416.43283905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13263
total energy-change (2. order) :-0.7274146E-01 (-0.1216376E-03)
number of electron 674.0000010 magnetization -0.0581335
augmentation part 200.1918306 magnetization -0.0510358
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.141375 electrons x Angstroem
Tr[quadrupol] -14415.797054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000585 eV
added-field ion interaction -8.791147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74020E-02 rms(broyden)= 0.74017E-02
rms(prec ) = 0.85898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0493
9.0649 6.3902 3.2136 1.7524 1.7524 1.6519 1.6013 1.3500 1.3500 1.1555
1.1555 1.0797 1.0027 1.0027 0.9347 0.8483 0.7817 0.7817 0.7021 0.6634
0.5227 0.5227 0.5305 0.0953 0.4394 0.3968 0.1630 0.1645 0.1686 0.1840
0.3636 0.3412 0.3376 0.2261 0.2317 0.2432 0.2432 0.2616 0.2723 0.2888
0.2888 0.3028 0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.86056130
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403946.04459189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29138008
PAW double counting = 61780.03702953 -60158.89513003
entropy T*S EENTRO = -0.00150201
eigenvalues EBANDS = -2520.88817422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50608608 eV
energy without entropy = -416.50458407 energy(sigma->0) = -416.50558541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11739
total energy-change (2. order) :-0.3039217E-01 (-0.3791188E-04)
number of electron 674.0000010 magnetization -0.0324603
augmentation part 200.1919744 magnetization -0.0244124
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.141824 electrons x Angstroem
Tr[quadrupol] -14415.770934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000588 eV
added-field ion interaction -8.395939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49293E-02 rms(broyden)= 0.49288E-02
rms(prec ) = 0.52811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0678
9.5270 6.4569 3.4745 2.1689 1.6799 1.6799 1.6142 1.3341 1.3341 1.3918
1.0968 1.0968 1.0020 1.0020 0.9101 0.9101 0.8070 0.7471 0.7471 0.6746
0.6494 0.5230 0.5230 0.4654 0.0950 0.3998 0.3819 0.1623 0.1699 0.1643
0.1849 0.2008 0.3498 0.3372 0.2250 0.2320 0.3181 0.3026 0.2580 0.2580
0.2893 0.2893 0.2744 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.25576486
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403945.19024742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25639990
PAW double counting = 61780.83365482 -60159.68846423
entropy T*S EENTRO = -0.00153568
eigenvalues EBANDS = -2522.13639166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53647825 eV
energy without entropy = -416.53494257 energy(sigma->0) = -416.53596635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9910
total energy-change (2. order) :-0.1415707E-01 (-0.1578376E-04)
number of electron 674.0000010 magnetization -0.0314490
augmentation part 200.1916109 magnetization -0.0274546
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.141151 electrons x Angstroem
Tr[quadrupol] -14415.761133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000583 eV
added-field ion interaction -7.934937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29053E-02 rms(broyden)= 0.29050E-02
rms(prec ) = 0.34880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0819
9.9218 5.6627 3.4565 1.8734 1.6190 1.6190 1.5495 1.5495 1.1127 1.1127
1.0819 1.0097 1.0097 0.8813 0.7920 0.7470 0.7470 0.6950 0.5804 0.5684
0.5684 0.0986 0.4480 0.4082 0.1622 0.1647 0.1699 0.1992 0.3615 0.2265
0.2343 0.2449 0.3347 0.3253 0.3160 0.3111 0.2683 0.2781 0.2781 0.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.71677261
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403945.05030087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24374296
PAW double counting = 61780.90064668 -60159.74583849
entropy T*S EENTRO = -0.00153646
eigenvalues EBANDS = -2522.74846292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55063532 eV
energy without entropy = -416.54909886 energy(sigma->0) = -416.55012316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8344
total energy-change (2. order) :-0.2903797E-02 (-0.5935422E-05)
number of electron 674.0000010 magnetization -0.0161384
augmentation part 200.1918619 magnetization -0.0130249
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.141027 electrons x Angstroem
Tr[quadrupol] -14415.738216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000582 eV
added-field ion interaction -7.927946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25105E-02 rms(broyden)= 0.25102E-02
rms(prec ) = 0.28231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0805
9.9164 5.7471 3.5781 2.3019 1.5962 1.5962 1.5484 1.5484 1.1171 1.1171
1.0906 1.0051 1.0051 0.9233 0.8255 0.7525 0.7525 0.7066 0.5887 0.5887
0.5690 0.0982 0.4608 0.4077 0.1622 0.1647 0.1699 0.1937 0.3637 0.2260
0.2337 0.2337 0.3374 0.3265 0.3265 0.3143 0.2640 0.2755 0.2755 0.3014
0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.72376441
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403944.61945739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24068901
PAW double counting = 61780.99650553 -60159.84131811
entropy T*S EENTRO = -0.00151387
eigenvalues EBANDS = -2523.18654986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55353912 eV
energy without entropy = -416.55202525 energy(sigma->0) = -416.55303449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7185
total energy-change (2. order) :-0.1861769E-02 (-0.1872001E-05)
number of electron 674.0000010 magnetization -0.0152266
augmentation part 200.1917722 magnetization -0.0144114
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.140768 electrons x Angstroem
Tr[quadrupol] -14415.755132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000580 eV
added-field ion interaction -7.493415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20033E-02 rms(broyden)= 0.20030E-02
rms(prec ) = 0.23587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0870
10.2708 5.7776 3.6786 2.4530 1.6523 1.6523 1.5368 1.4741 1.1815 1.1078
1.1078 1.0031 1.0031 1.0089 0.8261 0.8261 0.7696 0.7696 0.6476 0.5949
0.5719 0.0974 0.4780 0.4067 0.4067 0.1620 0.1647 0.1683 0.1791 0.1987
0.3570 0.2326 0.2326 0.3333 0.3262 0.3089 0.3089 0.2561 0.2817 0.2817
0.2731 0.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.15829768
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403944.68716552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23919017
PAW double counting = 61781.13723695 -60159.98019552
entropy T*S EENTRO = -0.00149898
eigenvalues EBANDS = -2523.55560682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55540088 eV
energy without entropy = -416.55390190 energy(sigma->0) = -416.55490122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7752
total energy-change (2. order) :-0.1396362E-02 (-0.3270016E-05)
number of electron 674.0000010 magnetization -0.0133948
augmentation part 200.1917813 magnetization -0.0125698
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.141036 electrons x Angstroem
Tr[quadrupol] -14415.743016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000582 eV
added-field ion interaction -7.507667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12393E-02 rms(broyden)= 0.12389E-02
rms(prec ) = 0.13895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0890
10.2685 5.9244 3.6679 2.6491 1.6491 1.6491 1.5385 1.4629 1.4629 1.1137
1.1137 1.0255 1.0255 1.0641 0.8635 0.8133 0.7399 0.7399 0.6957 0.6209
0.0967 0.5423 0.5423 0.4777 0.4049 0.1623 0.1646 0.1679 0.1754 0.1921
0.3817 0.2343 0.2343 0.3464 0.3243 0.3243 0.2500 0.3080 0.2744 0.2744
0.2956 0.2905 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.14404346
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403944.57921713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23800681
PAW double counting = 61781.31853003 -60160.16260854
entropy T*S EENTRO = -0.00151112
eigenvalues EBANDS = -2523.64838192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55679725 eV
energy without entropy = -416.55528613 energy(sigma->0) = -416.55629354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6503
total energy-change (2. order) :-0.4966113E-03 (-0.9263304E-06)
number of electron 674.0000010 magnetization -0.0083028
augmentation part 200.1917407 magnetization -0.0075274
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.141293 electrons x Angstroem
Tr[quadrupol] -14415.736548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000584 eV
added-field ion interaction -7.521343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88019E-03 rms(broyden)= 0.87966E-03
rms(prec ) = 0.95333E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
10.2702 6.5427 3.6418 2.6847 1.8964 1.5700 1.5700 1.5574 1.4517 1.1167
1.1167 1.0269 1.0269 1.0551 0.8840 0.7791 0.7791 0.8141 0.7179 0.6319
0.6265 0.5666 0.0950 0.4788 0.4061 0.3886 0.1733 0.1624 0.1650 0.1670
0.1920 0.3466 0.3139 0.3139 0.3330 0.3259 0.2335 0.2335 0.2578 0.2578
0.2730 0.2730 0.2900 0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.13036592
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403944.53567234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23770279
PAW double counting = 61781.47765017 -60160.32320288
entropy T*S EENTRO = -0.00151419
eigenvalues EBANDS = -2523.67696449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55729386 eV
energy without entropy = -416.55577967 energy(sigma->0) = -416.55678913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5833
total energy-change (2. order) :-0.1538278E-03 (-0.6681972E-06)
number of electron 674.0000010 magnetization -0.0078440
augmentation part 200.1917170 magnetization -0.0079849
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.141529 electrons x Angstroem
Tr[quadrupol] -14415.728471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000586 eV
added-field ion interaction -7.533923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58218E-03 rms(broyden)= 0.58140E-03
rms(prec ) = 0.67925E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0720
9.8143 5.2949 3.4442 2.5037 1.9352 1.6004 1.2463 1.2463 1.3996 1.0807
1.0807 0.9792 0.9792 0.8633 0.7795 0.7008 0.6542 0.6542 0.6163 0.5687
0.0957 0.4717 0.4119 0.3922 0.3799 0.1636 0.1680 0.1726 0.1713 0.1978
0.3213 0.3213 0.2357 0.3039 0.3004 0.2534 0.2549 0.2721 0.2721 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.11778326
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403944.40844328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23705293
PAW double counting = 61781.61628627 -60160.46268609
entropy T*S EENTRO = -0.00151571
eigenvalues EBANDS = -2523.79026623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55744768 eV
energy without entropy = -416.55593197 energy(sigma->0) = -416.55694245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5426
total energy-change (2. order) :-0.3893527E-04 (-0.4773586E-06)
number of electron 674.0000010 magnetization -0.0061785
augmentation part 200.1917395 magnetization -0.0062549
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.141931 electrons x Angstroem
Tr[quadrupol] -14415.721596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000589 eV
added-field ion interaction -7.555317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40559E-03 rms(broyden)= 0.40448E-03
rms(prec ) = 0.45532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0810
9.8370 5.2244 3.5461 3.0100 1.9333 1.6733 1.3309 1.3309 1.3377 1.1286
1.0920 1.0920 0.9917 0.8947 0.7496 0.7496 0.6732 0.6345 0.6345 0.6105
0.0948 0.4732 0.4732 0.4118 0.3778 0.1636 0.1679 0.1722 0.1713 0.1974
0.3402 0.3228 0.3228 0.2354 0.2532 0.2532 0.2703 0.2703 0.2753 0.2974
0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.09638641
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403944.30714377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23665872
PAW double counting = 61781.59531561 -60160.44262607
entropy T*S EENTRO = -0.00151961
eigenvalues EBANDS = -2523.86889908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55748662 eV
energy without entropy = -416.55596701 energy(sigma->0) = -416.55698008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5506
total energy-change (2. order) :-0.3234840E-03 (-0.5361877E-06)
number of electron 674.0000010 magnetization -0.0041626
augmentation part 200.1917313 magnetization -0.0040410
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.142350 electrons x Angstroem
Tr[quadrupol] -14415.716237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000593 eV
added-field ion interaction -7.577636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32264E-03 rms(broyden)= 0.32125E-03
rms(prec ) = 0.39017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0899
9.8261 5.4615 3.6240 3.2498 1.9858 1.7183 1.4016 1.4016 1.2717 1.2717
1.1011 1.1011 0.9917 0.9107 0.7685 0.7685 0.7459 0.6349 0.6349 0.5774
0.5774 0.0963 0.4751 0.4183 0.3853 0.3853 0.1637 0.1679 0.1723 0.1712
0.1955 0.3356 0.3179 0.3179 0.2354 0.3011 0.2521 0.2521 0.2938 0.2726
0.2726 0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.07406421
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403944.28513637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23637556
PAW double counting = 61781.55219518 -60160.39968148
entropy T*S EENTRO = -0.00151702
eigenvalues EBANDS = -2523.86845134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55781010 eV
energy without entropy = -416.55629309 energy(sigma->0) = -416.55730443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4526
total energy-change (2. order) :-0.1617231E-03 (-0.3436911E-06)
number of electron 674.0000010 magnetization -0.0024223
augmentation part 200.1917279 magnetization -0.0024394
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.142585 electrons x Angstroem
Tr[quadrupol] -14415.753030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000595 eV
added-field ion interaction -6.739275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22249E-03 rms(broyden)= 0.22049E-03
rms(prec ) = 0.25916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0959
9.8669 5.6421 3.8115 3.2697 1.9849 1.9103 1.4353 1.4353 1.2906 1.2906
1.1034 1.1034 0.9905 0.9307 0.8516 0.7765 0.7765 0.6216 0.6216 0.6267
0.6267 0.0867 0.4932 0.4338 0.4116 0.3750 0.3750 0.1632 0.1679 0.1723
0.1712 0.1956 0.3378 0.3198 0.3198 0.2353 0.3021 0.2531 0.2531 0.2567
0.2740 0.2740 0.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.91242277
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403944.20119717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23598736
PAW double counting = 61781.54337798 -60160.39091354
entropy T*S EENTRO = -0.00152047
eigenvalues EBANDS = -2524.79046992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55797183 eV
energy without entropy = -416.55645136 energy(sigma->0) = -416.55746501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4239
total energy-change (2. order) :-0.1476322E-03 (-0.2177887E-06)
number of electron 674.0000010 magnetization -0.0011438
augmentation part 200.1917397 magnetization -0.0012906
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.142790 electrons x Angstroem
Tr[quadrupol] -14415.812365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000596 eV
added-field ion interaction -5.470854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18721E-03 rms(broyden)= 0.18483E-03
rms(prec ) = 0.23088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1091
9.8650 5.8308 4.1781 3.3281 2.2593 1.9816 1.4669 1.3024 1.3024 1.3026
1.1655 1.1655 1.0960 0.9904 0.8665 0.7762 0.7762 0.6527 0.6527 0.6380
0.6126 0.5493 0.0857 0.4595 0.4264 0.4062 0.3843 0.1632 0.1678 0.1723
0.1713 0.1889 0.3351 0.3351 0.3127 0.3127 0.2975 0.2377 0.2435 0.2850
0.2735 0.2735 0.2547 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.18084156
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403944.12608457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23568549
PAW double counting = 61781.51449473 -60160.36170930
entropy T*S EENTRO = -0.00151966
eigenvalues EBANDS = -2526.13416887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55811946 eV
energy without entropy = -416.55659980 energy(sigma->0) = -416.55761290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4182
total energy-change (2. order) :-0.1130666E-03 (-0.1943017E-06)
number of electron 674.0000010 magnetization -0.0008439
augmentation part 200.1917702 magnetization -0.0010469
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.143085 electrons x Angstroem
Tr[quadrupol] -14415.871979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000599 eV
added-field ion interaction -4.201438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20711E-03 rms(broyden)= 0.20496E-03
rms(prec ) = 0.28352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0466
8.3742 5.6604 3.6962 2.2745 1.8463 1.7170 1.3513 1.3513 1.1366 1.1366
1.0558 0.9445 0.9445 0.8433 0.8433 0.7584 0.6268 0.5782 0.5782 0.5792
0.1046 0.4251 0.4180 0.3846 0.3846 0.1647 0.1718 0.1743 0.1905 0.3397
0.3397 0.3230 0.2372 0.3008 0.2848 0.2848 0.2573 0.2573 0.2720 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.45025570
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403944.03815952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23540583
PAW double counting = 61781.50329424 -60160.35032227
entropy T*S EENTRO = -0.00151798
eigenvalues EBANDS = -2527.49152969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55823253 eV
energy without entropy = -416.55671455 energy(sigma->0) = -416.55772653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.5010036E-04 (-0.8815532E-07)
number of electron 674.0000010 magnetization -0.0005523
augmentation part 200.1917827 magnetization -0.0006991
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.143349 electrons x Angstroem
Tr[quadrupol] -14415.890444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000601 eV
added-field ion interaction -3.781486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17234E-03 rms(broyden)= 0.16976E-03
rms(prec ) = 0.23878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0557
8.3769 5.8943 3.9766 2.3055 2.0181 1.6995 1.3580 1.3580 1.1792 1.1792
1.0889 0.9019 0.9019 0.9419 0.9419 0.7683 0.6511 0.6264 0.5886 0.5886
0.1032 0.4685 0.4182 0.1647 0.1730 0.1709 0.1909 0.3955 0.3793 0.3491
0.3491 0.3279 0.2369 0.2568 0.2568 0.2475 0.3137 0.2721 0.2825 0.2825
0.3007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.87020508
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403943.98205336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23522729
PAW double counting = 61781.49644910 -60160.34344048
entropy T*S EENTRO = -0.00151812
eigenvalues EBANDS = -2527.96749330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55828263 eV
energy without entropy = -416.55676450 energy(sigma->0) = -416.55777659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3323
total energy-change (2. order) :-0.6200978E-04 (-0.7237823E-07)
number of electron 674.0000010 magnetization -0.0002269
augmentation part 200.1917858 magnetization -0.0003259
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.143524 electrons x Angstroem
Tr[quadrupol] -14415.888167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000603 eV
added-field ion interaction -3.786104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16055E-03 rms(broyden)= 0.15778E-03
rms(prec ) = 0.22109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0824
8.4413 6.5269 4.1483 2.7128 2.1393 1.6975 1.4627 1.2874 1.2874 1.1665
1.1665 1.0082 0.9308 0.9308 0.8908 0.7729 0.7729 0.6468 0.5864 0.5864
0.5371 0.0966 0.4193 0.3955 0.3827 0.3827 0.1646 0.1726 0.1710 0.1912
0.2160 0.3461 0.3336 0.3204 0.2431 0.2559 0.2559 0.3007 0.2892 0.2892
0.2721 0.2637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.86558570
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403943.94668095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23510693
PAW double counting = 61781.50302633 -60160.34988108
entropy T*S EENTRO = -0.00151774
eigenvalues EBANDS = -2527.99832498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55834464 eV
energy without entropy = -416.55682689 energy(sigma->0) = -416.55783872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3434
total energy-change (2. order) :-0.4805952E-04 (-0.7581173E-07)
number of electron 674.0000010 magnetization -0.0002776
augmentation part 200.1917965 magnetization -0.0003468
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.143817 electrons x Angstroem
Tr[quadrupol] -14415.884509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000605 eV
added-field ion interaction -3.793822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13096E-03 rms(broyden)= 0.12755E-03
rms(prec ) = 0.17691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0978
8.4799 6.8480 4.6011 2.8909 2.1268 1.6268 1.6268 1.4296 1.2751 1.1588
1.1588 1.0526 0.9012 0.9012 0.8803 0.8803 0.7606 0.6465 0.6167 0.5793
0.5793 0.0962 0.4845 0.4193 0.3854 0.3854 0.3766 0.1642 0.1713 0.1713
0.1908 0.2043 0.3297 0.3297 0.3146 0.2421 0.3006 0.2869 0.2869 0.2565
0.2565 0.2720 0.2600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85786550
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403943.87938754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23491737
PAW double counting = 61781.51584472 -60160.36256325
entropy T*S EENTRO = -0.00151819
eigenvalues EBANDS = -2528.05789247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55839270 eV
energy without entropy = -416.55687451 energy(sigma->0) = -416.55788663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2731
total energy-change (2. order) :-0.1574831E-04 (-0.2749692E-07)
number of electron 674.0000010 magnetization -0.0005736
augmentation part 200.1918024 magnetization -0.0005949
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.143991 electrons x Angstroem
Tr[quadrupol] -14415.882228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000607 eV
added-field ion interaction -3.798425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11345E-03 rms(broyden)= 0.10949E-03
rms(prec ) = 0.15528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1059
8.5743 6.9895 4.7707 2.9651 2.1472 1.7692 1.5489 1.5489 1.3024 1.2211
1.2211 1.0526 0.9766 0.9766 0.8239 0.8239 0.7376 0.7376 0.6423 0.6097
0.6097 0.5274 0.0910 0.4185 0.4109 0.4109 0.3817 0.1658 0.1714 0.1708
0.3422 0.3422 0.1914 0.1983 0.3243 0.3075 0.2968 0.2848 0.2848 0.2423
0.2561 0.2561 0.2720 0.2621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85326062
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403943.83656632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23480562
PAW double counting = 61781.52202449 -60160.36871774
entropy T*S EENTRO = -0.00151777
eigenvalues EBANDS = -2528.09603850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55840844 eV
energy without entropy = -416.55689067 energy(sigma->0) = -416.55790252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2333
total energy-change (2. order) :-0.6981390E-05 (-0.6604006E-08)
number of electron 674.0000010 magnetization -0.0005736
augmentation part 200.1918024 magnetization -0.0005949
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.144159 electrons x Angstroem
Tr[quadrupol] -14415.880209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000608 eV
added-field ion interaction -3.802857 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.84882719
Ewald energy TEWEN = 354027.18370785
-Hartree energ DENC = -403943.79595691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23470650
PAW double counting = 61781.53477178 -60160.38147581
entropy T*S EENTRO = -0.00151808
eigenvalues EBANDS = -2528.13211127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55841543 eV
energy without entropy = -416.55689734 energy(sigma->0) = -416.55790940
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.8392 2 -73.8292 3 -73.8350 4 -73.8400 5 -73.8436
6 -73.8453 7 -73.8405 8 -73.8492 9 -73.8456 10 -73.8282
11 -73.8355 12 -73.8286 13 -73.8438 14 -73.8363 15 -73.8387
16 -73.8329 17 -74.3459 18 -74.3669 19 -74.3525 20 -74.3526
21 -74.3448 22 -74.3685 23 -74.3523 24 -74.3792 25 -74.3613
26 -74.3571 27 -74.3557 28 -74.3497 29 -74.3669 30 -74.3565
31 -74.3625 32 -74.3728 33 -74.3933 34 -74.3533 35 -74.3846
36 -74.3525 37 -74.3471 38 -74.3345 39 -74.3501 40 -74.3466
41 -74.3654 42 -74.3664 43 -74.3645 44 -74.3650 45 -74.3443
46 -74.3577 47 -74.3814 48 -74.3481 49 -73.8841 50 -73.8028
51 -73.8765 52 -73.8328 53 -73.8946 54 -73.8101 55 -73.8518
56 -73.8416 57 -73.8379 58 -73.8293 59 -73.8291 60 -73.8548
61 -73.8525 62 -73.8783 63 -73.8239 64 -73.8309 65 -40.1081
66 -40.1624 67 -39.8778 68 -40.1341 69 -77.1259 70 -76.3497
71 -76.2230 72 -76.5344 73 -94.9799
E-fermi : -0.1841 XC(G=0): -5.1254 alpha+bet : -5.3894
Fermi energy: -0.1841178214
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6826 1.00000
2 -21.5641 1.00000
3 -20.8895 1.00000
4 -20.5462 1.00000
5 -10.8764 1.00000
6 -10.1787 1.00000
7 -9.7948 1.00000
8 -8.8029 1.00000
9 -8.4279 1.00000
10 -7.9669 1.00000
11 -7.9644 1.00000
12 -7.9638 1.00000
13 -7.9555 1.00000
14 -7.9517 1.00000
15 -7.9493 1.00000
16 -7.3176 1.00000
17 -7.2699 1.00000
18 -7.0328 1.00000
19 -7.0307 1.00000
20 -7.0278 1.00000
21 -6.8914 1.00000
22 -6.8879 1.00000
23 -6.8866 1.00000
24 -6.8841 1.00000
25 -6.8781 1.00000
26 -6.8707 1.00000
27 -6.8628 1.00000
28 -6.8572 1.00000
29 -6.8560 1.00000
30 -6.7855 1.00000
31 -6.6549 1.00000
32 -6.6170 1.00000
33 -6.4302 1.00000
34 -6.4260 1.00000
35 -6.4234 1.00000
36 -6.1578 1.00000
37 -6.1395 1.00000
38 -6.1330 1.00000
39 -6.1282 1.00000
40 -6.1184 1.00000
41 -6.1133 1.00000
42 -6.1120 1.00000
43 -6.1111 1.00000
44 -6.1097 1.00000
45 -6.1080 1.00000
46 -6.1054 1.00000
47 -6.1034 1.00000
48 -6.1017 1.00000
49 -6.0989 1.00000
50 -6.0972 1.00000
51 -6.0373 1.00000
52 -6.0122 1.00000
53 -6.0074 1.00000
54 -5.9779 1.00000
55 -5.9584 1.00000
56 -5.9566 1.00000
57 -5.9543 1.00000
58 -5.9533 1.00000
59 -5.9501 1.00000
60 -5.8972 1.00000
61 -5.7768 1.00000
62 -5.7555 1.00000
63 -5.7530 1.00000
64 -5.7512 1.00000
65 -5.7465 1.00000
66 -5.7407 1.00000
67 -5.6434 1.00000
68 -5.6357 1.00000
69 -5.6309 1.00000
70 -5.6292 1.00000
71 -5.6260 1.00000
72 -5.6238 1.00000
73 -5.3089 1.00000
74 -5.2852 1.00000
75 -5.2843 1.00000
76 -5.2814 1.00000
77 -5.2795 1.00000
78 -5.2762 1.00000
79 -5.2242 1.00000
80 -5.1893 1.00000
81 -5.1854 1.00000
82 -5.1453 1.00000
83 -5.1357 1.00000
84 -5.1280 1.00000
85 -5.1208 1.00000
86 -5.1141 1.00000
87 -5.1087 1.00000
88 -5.0917 1.00000
89 -5.0826 1.00000
90 -5.0781 1.00000
91 -5.0768 1.00000
92 -5.0714 1.00000
93 -5.0695 1.00000
94 -5.0168 1.00000
95 -4.7108 1.00000
96 -4.6883 1.00000
97 -4.6704 1.00000
98 -4.6671 1.00000
99 -4.6612 1.00000
100 -4.6528 1.00000
101 -4.6274 1.00000
102 -4.6197 1.00000
103 -4.6173 1.00000
104 -4.6148 1.00000
105 -4.6099 1.00000
106 -4.6078 1.00000
107 -4.6068 1.00000
108 -4.6032 1.00000
109 -4.6017 1.00000
110 -4.6001 1.00000
111 -4.5894 1.00000
112 -4.5779 1.00000
113 -4.4907 1.00000
114 -4.4793 1.00000
115 -4.4748 1.00000
116 -4.4721 1.00000
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spin component 2
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
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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) -37.75607
E6 (eV) : -19.9632
E8 (eV) : -17.7929
% E8 : 47.13
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 389556.66901389005.25622************ -346.18898 -168.83485 -24.92682
Hartree399807.46329399352.40311************ -242.98250 -153.65310 18.29721
E(xc) -2991.59929 -2991.74913 -3010.57440 -0.39606 -0.20129 -0.14523
Local ************************807573.47357 570.83267 315.25322 3.36029
n-local 309.30809 307.57913 244.77275 1.05106 1.91321 -0.72708
augment 3336.32378 3336.45396 3450.46778 0.48935 -0.22973 -0.36210
Kinetic 9863.02578 9857.55657 10172.79657 16.31881 4.52580 3.19963
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73349 -39.66987 -26.74047 0.02111 0.01879 -0.01922
-------------------------------------------------------------------------------------
Total -62.92804 -65.42167 6.70667 -0.85454 -1.20795 -1.32332
in kB -32.60031 -33.89215 3.47444 -0.44270 -0.62579 -0.68556
external pressure = -21.01 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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-.180E+03 -.198E+03 -.168E+04 0.182E+03 0.203E+03 0.169E+04 -.175E+01 -.677E+01 -.494E+01 -.169E-03 -.327E-04 0.627E-03
-----------------------------------------------------------------------------------------------
-.854E+02 -.571E+02 -.110E+02 -.682E-12 -.114E-12 0.150E-10 0.854E+02 0.571E+02 0.113E+02 -.401E-03 -.207E-04 -.234E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00002 6.36563 0.02429 0.009223 0.003767 -0.025822
9.61768 8.76543 0.01936 0.007753 -0.005257 -0.008270
8.23228 6.36676 0.02617 -0.001087 -0.004957 -0.034115
6.84328 8.76565 0.02937 -0.004636 0.002418 -0.018285
12.38590 3.96541 0.02708 0.004745 -0.002388 -0.028493
11.00320 1.56246 0.03690 -0.004706 -0.003025 -0.020708
9.61648 3.96495 0.02872 0.006262 -0.004807 -0.029608
2.68868 1.56551 0.02652 -0.005977 0.000851 -0.006142
15.15881 8.76624 0.03361 -0.000525 -0.003729 -0.019027
13.77051 6.36693 0.02069 0.006741 0.001767 -0.019656
12.38618 8.76586 0.02458 0.005419 -0.003891 -0.012073
5.45937 6.36600 0.02149 -0.011709 0.001738 -0.038120
8.22965 1.56321 0.03139 0.001222 -0.012031 -0.021073
6.84677 3.96279 0.02676 -0.006101 -0.001152 -0.046474
5.45818 1.56252 0.02764 0.011267 0.001271 -0.011315
4.07203 3.96296 0.02141 -0.000880 0.003755 -0.037578
12.38625 7.16208 2.31892 0.013987 -0.002048 0.008193
11.00224 4.75874 2.32094 0.024960 0.000043 -0.023061
9.61949 7.16244 2.31881 0.001205 0.013786 -0.028002
13.77128 4.76023 2.31099 0.008580 0.004792 -0.014418
11.00404 9.56087 2.32399 -0.002557 -0.005655 0.001982
4.07711 2.35997 2.32243 -0.011844 0.008295 -0.021577
8.23419 9.56472 2.31423 -0.007157 0.018073 -0.007738
12.38993 2.35902 2.32579 0.019957 0.000092 -0.007777
8.23322 4.75699 2.31681 -0.011803 0.019893 -0.066748
6.84382 7.16109 2.31492 -0.007355 0.013785 -0.039966
5.45762 4.75808 2.30436 -0.013852 0.006104 -0.025571
15.15826 7.16099 2.31644 -0.003972 -0.001606 -0.015951
9.61698 2.35742 2.32626 0.015837 -0.015398 -0.035103
13.77229 9.56236 2.32794 0.001605 -0.020293 -0.003654
6.84739 2.35797 2.32452 -0.025357 -0.005684 -0.039427
16.54499 9.55913 2.33514 0.008991 -0.013380 -0.008959
5.45537 3.14787 4.56273 0.008643 0.020909 0.025277
4.06549 5.55461 4.54698 0.004327 0.000235 0.006932
2.67786 3.15098 4.57384 0.040980 0.012467 0.014714
12.38152 5.55297 4.57300 0.012217 -0.007020 -0.006506
6.84255 0.75438 4.58841 0.003939 -0.006301 -0.007915
11.00245 7.95664 4.58350 0.001110 0.008447 0.004493
4.07269 0.75698 4.58381 -0.002631 0.015951 0.001999
13.77307 7.96480 4.57687 0.002797 -0.009578 0.001322
9.62477 5.55496 4.56494 -0.003760 0.022932 -0.050985
8.24354 3.14522 4.56739 -0.034464 0.023152 -0.083342
6.84742 5.55972 4.54101 0.001155 -0.006215 0.002461
11.01097 3.14326 4.57856 0.010937 -0.000904 -0.034170
8.23146 7.98088 4.55713 -0.002343 0.001481 -0.007161
1.30168 0.75608 4.58891 -0.000104 0.007703 -0.004572
5.45893 7.96217 4.58135 0.003648 -0.019227 -0.010014
9.61997 0.75239 4.59287 -0.006226 0.001470 -0.010901
6.83812 3.94024 6.79726 0.036142 0.014960 0.096312
5.45454 1.54071 6.89286 0.006296 0.031515 -0.057356
4.04580 3.94047 6.83047 0.051540 0.036410 0.032340
8.23166 1.54200 6.87859 0.000346 0.040573 0.012845
5.45783 6.36236 6.81508 -0.001649 -0.011577 0.022276
15.15482 8.75325 6.89594 -0.003531 0.005884 -0.023351
13.75202 6.36212 6.84062 0.027307 -0.007712 0.015442
12.38313 8.75408 6.89089 0.014768 0.009868 -0.009265
2.67954 1.54559 6.88876 0.009191 0.010334 -0.009302
12.38286 3.95098 6.88732 0.002236 0.001265 -0.045483
11.00098 1.54683 6.89825 -0.001924 0.013321 -0.031283
9.63960 3.94688 6.83599 -0.051523 0.010003 0.028980
9.62079 8.76483 6.88669 -0.016896 -0.012492 -0.022873
8.25537 6.39491 6.80124 -0.024426 -0.016433 -0.099111
6.84647 8.76377 6.89103 0.010811 -0.019766 -0.043313
11.00433 6.35600 6.89068 -0.000925 0.011829 -0.051084
8.26737 4.05079 9.62739 0.083720 0.066021 -1.535198
8.30345 5.46910 8.73934 0.056955 -0.032450 -0.005125
5.54254 4.81265 9.54272 0.125771 0.081829 0.098618
4.73822 6.15497 9.50511 -0.005135 0.004548 0.114457
7.72343 4.83783 9.25986 -0.133469 0.078459 0.189615
4.70741 5.21726 9.23975 -0.183711 -0.003874 0.055963
8.40413 3.26848 10.90770 0.621159 0.105235 0.877911
6.41146 4.38453 11.66702 -1.247607 0.456036 0.592812
7.81525 4.53342 11.42740 0.556091 -0.934417 0.658077
-----------------------------------------------------------------------------------
total drift: -0.000731 0.000022 0.000109
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.3144855772 eV
energy without entropy= -454.3129674955 energy(sigma->0) = -454.31397955
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.215 7.202 7.792
2 0.375 0.214 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.202 7.792
5 0.376 0.214 7.202 7.792
6 0.377 0.214 7.202 7.793
7 0.376 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.376 0.214 7.202 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.203 7.792
13 0.376 0.214 7.202 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.214 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.838
19 0.366 0.274 7.198 7.837
20 0.366 0.274 7.199 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.838
23 0.366 0.274 7.198 7.837
24 0.366 0.275 7.196 7.837
25 0.366 0.275 7.198 7.840
26 0.366 0.274 7.198 7.838
27 0.366 0.275 7.199 7.840
28 0.365 0.274 7.198 7.837
29 0.366 0.275 7.197 7.838
30 0.366 0.273 7.197 7.836
31 0.366 0.275 7.198 7.839
32 0.366 0.274 7.196 7.836
33 0.367 0.277 7.193 7.837
34 0.366 0.274 7.200 7.841
35 0.367 0.276 7.194 7.837
36 0.365 0.273 7.199 7.837
37 0.365 0.273 7.198 7.836
38 0.364 0.271 7.199 7.835
39 0.365 0.273 7.198 7.837
40 0.365 0.273 7.198 7.836
41 0.367 0.275 7.199 7.841
42 0.367 0.276 7.198 7.842
43 0.368 0.276 7.199 7.843
44 0.367 0.276 7.199 7.841
45 0.367 0.274 7.202 7.843
46 0.366 0.275 7.198 7.838
47 0.366 0.275 7.193 7.835
48 0.365 0.274 7.199 7.838
49 0.368 0.215 7.217 7.801
50 0.374 0.212 7.207 7.793
51 0.367 0.213 7.209 7.789
52 0.375 0.214 7.205 7.793
53 0.368 0.217 7.212 7.796
54 0.374 0.213 7.206 7.793
55 0.377 0.216 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.376 0.215 7.202 7.793
58 0.375 0.214 7.204 7.794
59 0.375 0.214 7.203 7.792
60 0.377 0.218 7.213 7.808
61 0.377 0.217 7.201 7.794
62 0.385 0.227 7.224 7.836
63 0.375 0.214 7.204 7.794
64 0.375 0.215 7.204 7.794
65 1.131 0.809 0.384 2.324
66 1.146 0.665 0.336 2.147
67 1.168 0.640 0.353 2.160
68 1.177 0.629 0.351 2.157
69 0.150 0.637 0.000 0.787
70 0.147 0.639 0.000 0.787
71 0.154 0.627 0.000 0.781
72 0.154 0.627 0.000 0.782
73 0.524 0.694 0.107 1.326
--------------------------------------------------
tot 29.46 21.62 462.42 513.50
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 0.000 0.000
11 0.000 0.000 0.000 0.000
12 0.000 0.000 0.000 0.000
13 0.000 0.000 0.000 0.000
14 0.000 0.000 0.000 0.000
15 0.000 0.000 0.000 0.000
16 0.000 0.000 0.000 0.000
17 -0.000 -0.000 -0.000 -0.000
18 -0.000 -0.000 -0.000 -0.000
19 -0.000 -0.000 -0.000 -0.000
20 -0.000 -0.000 -0.000 -0.000
21 -0.000 -0.000 -0.000 -0.000
22 -0.000 -0.000 -0.000 -0.000
23 -0.000 -0.000 -0.000 -0.000
24 -0.000 -0.000 -0.000 -0.000
25 -0.000 -0.000 -0.000 -0.000
26 -0.000 -0.000 -0.000 -0.000
27 -0.000 -0.000 -0.000 -0.000
28 -0.000 -0.000 -0.000 -0.000
29 -0.000 -0.000 -0.000 -0.000
30 -0.000 -0.000 -0.000 -0.000
31 -0.000 -0.000 -0.000 -0.000
32 -0.000 -0.000 -0.000 -0.000
33 0.000 -0.000 -0.000 -0.000
34 0.000 -0.000 -0.000 -0.000
35 0.000 -0.000 -0.000 -0.000
36 0.000 -0.000 -0.000 -0.000
37 -0.000 -0.000 -0.000 -0.000
38 -0.000 -0.000 -0.000 -0.000
39 -0.000 -0.000 -0.000 -0.000
40 -0.000 -0.000 -0.000 -0.000
41 -0.000 -0.000 -0.000 -0.000
42 0.000 -0.000 -0.000 -0.000
43 0.000 -0.000 -0.000 -0.000
44 0.000 -0.000 -0.000 -0.000
45 -0.000 -0.000 -0.000 -0.000
46 -0.000 -0.000 -0.000 -0.000
47 0.000 -0.000 -0.000 -0.000
48 0.000 -0.000 -0.000 -0.000
49 -0.000 -0.000 -0.000 -0.000
50 -0.000 -0.000 -0.000 -0.000
51 0.000 -0.000 -0.000 -0.000
52 -0.000 -0.000 -0.000 -0.000
53 -0.000 -0.000 -0.000 -0.000
54 -0.000 -0.000 -0.000 -0.000
55 -0.000 -0.000 -0.000 -0.000
56 -0.000 -0.000 -0.000 -0.000
57 -0.000 -0.000 -0.000 -0.000
58 -0.000 -0.000 -0.000 -0.000
59 -0.000 -0.000 -0.000 -0.000
60 -0.000 -0.000 -0.000 -0.000
61 -0.000 -0.000 -0.000 -0.000
62 -0.000 -0.000 -0.000 -0.000
63 -0.000 -0.000 -0.000 -0.000
64 -0.000 -0.000 -0.000 -0.000
65 -0.000 -0.000 0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 -0.000 0.000 0.000 -0.000
68 0.000 0.000 0.000 0.000
69 0.000 -0.000 -0.000 -0.000
70 0.000 0.000 -0.000 0.000
71 0.000 0.000 -0.000 0.000
72 0.000 0.000 -0.000 0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 -0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 12239.289
User time (sec): 10107.014
System time (sec): 2132.275
Elapsed time (sec): 12249.342
Maximum memory used (kb): 219776.
Average memory used (kb): N/A
Minor page faults: 351085
Major page faults: 0
Voluntary context switches: 4891