./iterations/neb1_max2_image02_iter9_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 2024.09.27 02:55:48
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 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 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 2.81
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 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 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 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 31 2.80 22 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 2.81
17 0.744 0.746 0.080- 19 2.77 40 2.77 36 2.77 21 2.77 30 2.77 38 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 20 2.77 25 2.77 17 2.77 24 2.77 29 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 17 2.77 38 2.77 39 2.77 31 2.77 37 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.76 31 2.77 39 2.77 23 2.77 24 2.77 21 2.77
20 2.77 15 2.80 8 2.81 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.76 20 2.77 22 2.77 18 2.77 46 2.77 29 2.78
32 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 18 2.77 31 2.77 27 2.77 29 2.77 26 2.78
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 25 2.78 19 2.78 47 2.78
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77
33 2.78 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 26 2.77 17 2.77 30 2.77 27 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 29 2.77 17 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.77 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.76 48 2.77 26 2.77 46 2.77 29 2.77 28 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 35 2.78
42 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 47 2.78
43 2.78 53 2.79 55 2.80 51 2.80
35 0.078 0.329 0.158- 24 2.76 44 2.76 22 2.76 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 48 2.78
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 41 2.77 17 2.77 37 2.77 45 2.77 40 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 22 2.77 33 2.77 37 2.77 21 2.77 46 2.77 38 2.77
23 2.77 50 2.80 61 2.80 57 2.81
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 25 2.77 19 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.82
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.77 33 2.78
49 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.79 49 2.80
44 0.829 0.328 0.157- 46 2.76 24 2.76 35 2.76 29 2.76 48 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 62 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.79 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.76 45 2.76 32 2.77 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 46 2.77 43 2.77 28 2.78
26 2.78 34 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 42 2.76 44 2.77 40 2.77 32 2.77 47 2.77 46 2.77 30 2.77 37 2.78
29 2.78 52 2.80 54 2.80 59 2.80
49 0.412 0.411 0.235- 66 2.74 33 2.76 52 2.77 50 2.78 42 2.78 53 2.79 60 2.79 51 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80
33 2.82
51 0.160 0.412 0.236- 58 2.75 57 2.76 35 2.77 55 2.78 50 2.79 33 2.79 53 2.79 49 2.80
34 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 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 68 2.78 49 2.79 34 2.79 55 2.79 43 2.79
62 2.79 51 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.76 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.75 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.412 0.236- 58 2.75 59 2.76 64 2.77 44 2.78 52 2.78 49 2.79 42 2.80 41 2.80
62 2.80
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.665 0.234- 66 2.15 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79
60 2.80 49 2.82
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.77 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 2.80 36 2.81
41 2.82
65 0.545 0.397 0.322- 69 1.09 66 1.74
66 0.452 0.565 0.300- 69 1.09 65 1.74 62 2.15 49 2.74
67 0.251 0.502 0.328- 70 1.01 68 1.59
68 0.103 0.640 0.327- 70 1.00 67 1.59 53 2.78
69 0.446 0.493 0.324- 66 1.09 65 1.09
70 0.151 0.539 0.320- 68 1.00 67 1.01
71 0.607 0.371 0.375-
72 0.320 0.509 0.395-
73 0.475 0.423 0.406-
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)
0.660850320 0.663108020 0.000668100
0.411073590 0.913070000 0.000492190
0.411052420 0.663156510 0.000652270
0.160833300 0.913162020 0.000820300
0.910866340 0.412951820 0.000720120
0.911224570 0.162759820 0.001016250
0.661136870 0.412932140 0.000755860
0.161137890 0.163073710 0.000771590
0.910857750 0.913063790 0.000952870
0.910600800 0.663200390 0.000544200
0.660867590 0.912958510 0.000719030
0.160813010 0.663142950 0.000498780
0.661118700 0.162672430 0.000884550
0.411228440 0.412791710 0.000640350
0.411087130 0.162851690 0.000932740
0.161033410 0.412823200 0.000649190
0.744467340 0.745928150 0.079771920
0.744896050 0.495629960 0.079724390
0.494611710 0.746235310 0.079616220
0.994527190 0.495862340 0.079458610
0.494729340 0.995808800 0.079933540
0.245039650 0.246205270 0.080050390
0.244700160 0.996474840 0.079616390
0.995241440 0.245742870 0.079935540
0.494824100 0.495762290 0.079467870
0.244371450 0.746000980 0.079455030
0.244713480 0.495662590 0.079365880
0.994527240 0.745760820 0.079619570
0.745012840 0.245436050 0.079833470
0.744424520 0.995842300 0.080034940
0.494653930 0.245834910 0.079931840
0.994828800 0.995551220 0.080206990
0.328562700 0.328796160 0.157686380
0.077844970 0.578560220 0.156715440
0.078223100 0.328595660 0.157611000
0.828064310 0.578284190 0.157310140
0.578066270 0.078842070 0.157895780
0.578030230 0.828923910 0.157692310
0.327953740 0.079294700 0.157785400
0.827793300 0.829495920 0.157483640
0.578928910 0.578626370 0.157020430
0.579380830 0.328247740 0.157153230
0.328292880 0.579136200 0.156533880
0.829454840 0.327542440 0.157467880
0.327044020 0.830905550 0.156858770
0.078092290 0.079059580 0.157884830
0.078057110 0.829010780 0.157646030
0.828485500 0.078611420 0.157947730
0.412046760 0.410964240 0.235203190
0.411638980 0.160813950 0.237128290
0.159558830 0.411590170 0.235930970
0.661995900 0.161279070 0.236945960
0.161115980 0.662770250 0.235104520
0.911030330 0.912104980 0.237171310
0.909578790 0.662791320 0.235554950
0.661267930 0.912048590 0.237076940
0.161267130 0.161383500 0.237136970
0.911084010 0.411690670 0.236812800
0.911680610 0.161473500 0.237277110
0.663483290 0.411529950 0.235938860
0.411360920 0.912698760 0.236894670
0.411967440 0.664960820 0.234471810
0.161439410 0.912648090 0.236958080
0.661592530 0.662278170 0.236834180
0.545290870 0.396683710 0.321878000
0.452431440 0.565253010 0.300465960
0.251315810 0.502355660 0.327939010
0.103347690 0.640285530 0.326845120
0.445520640 0.493406240 0.324431010
0.150723790 0.538920000 0.319809570
0.607170640 0.370856590 0.375011650
0.320126350 0.509227560 0.394956710
0.474501700 0.422914810 0.405569920
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)
0.66085032 0.66310802 0.00066810
0.41107359 0.91307000 0.00049219
0.41105242 0.66315651 0.00065227
0.16083330 0.91316202 0.00082030
0.91086634 0.41295182 0.00072012
0.91122457 0.16275982 0.00101625
0.66113687 0.41293214 0.00075586
0.16113789 0.16307371 0.00077159
0.91085775 0.91306379 0.00095287
0.91060080 0.66320039 0.00054420
0.66086759 0.91295851 0.00071903
0.16081301 0.66314295 0.00049878
0.66111870 0.16267243 0.00088455
0.41122844 0.41279171 0.00064035
0.41108713 0.16285169 0.00093274
0.16103341 0.41282320 0.00064919
0.74446734 0.74592815 0.07977192
0.74489605 0.49562996 0.07972439
0.49461171 0.74623531 0.07961622
0.99452719 0.49586234 0.07945861
0.49472934 0.99580880 0.07993354
0.24503965 0.24620527 0.08005039
0.24470016 0.99647484 0.07961639
0.99524144 0.24574287 0.07993554
0.49482410 0.49576229 0.07946787
0.24437145 0.74600098 0.07945503
0.24471348 0.49566259 0.07936588
0.99452724 0.74576082 0.07961957
0.74501284 0.24543605 0.07983347
0.74442452 0.99584230 0.08003494
0.49465393 0.24583491 0.07993184
0.99482880 0.99555122 0.08020699
0.32856270 0.32879616 0.15768638
0.07784497 0.57856022 0.15671544
0.07822310 0.32859566 0.15761100
0.82806431 0.57828419 0.15731014
0.57806627 0.07884207 0.15789578
0.57803023 0.82892391 0.15769231
0.32795374 0.07929470 0.15778540
0.82779330 0.82949592 0.15748364
0.57892891 0.57862637 0.15702043
0.57938083 0.32824774 0.15715323
0.32829288 0.57913620 0.15653388
0.82945484 0.32754244 0.15746788
0.32704402 0.83090555 0.15685877
0.07809229 0.07905958 0.15788483
0.07805711 0.82901078 0.15764603
0.82848550 0.07861142 0.15794773
0.41204676 0.41096424 0.23520319
0.41163898 0.16081395 0.23712829
0.15955883 0.41159017 0.23593097
0.66199590 0.16127907 0.23694596
0.16111598 0.66277025 0.23510452
0.91103033 0.91210498 0.23717131
0.90957879 0.66279132 0.23555495
0.66126793 0.91204859 0.23707694
0.16126713 0.16138350 0.23713697
0.91108401 0.41169067 0.23681280
0.91168061 0.16147350 0.23727711
0.66348329 0.41152995 0.23593886
0.41136092 0.91269876 0.23689467
0.41196744 0.66496082 0.23447181
0.16143941 0.91264809 0.23695808
0.66159253 0.66227817 0.23683418
0.54529087 0.39668371 0.32187800
0.45243144 0.56525301 0.30046596
0.25131581 0.50235566 0.32793901
0.10334769 0.64028553 0.32684512
0.44552064 0.49340624 0.32443101
0.15072379 0.53892000 0.31980957
0.60717064 0.37085659 0.37501165
0.32012635 0.50922756 0.39495671
0.47450170 0.42291481 0.40556992
position of ions in cartesian coordinates (Angst):
11.00268646 6.36685582 0.01940992
9.61908861 8.76687488 0.01429931
8.23347115 6.36732140 0.01895002
6.84520987 8.76775841 0.02383169
12.38786065 3.96497195 0.02092122
11.00490566 1.56274434 0.02952451
9.61902612 3.96478299 0.02195956
2.69051036 1.56575817 0.02241655
15.16011073 8.76681525 0.02768317
13.77215688 6.36774271 0.01581032
12.38791144 8.76580440 0.02088956
5.45901690 6.36719120 0.01449076
8.23152267 1.56190526 0.02569831
6.84753811 3.96343465 0.01860371
5.46044160 1.56362644 0.02709835
4.07382562 3.96373700 0.01886054
12.38884911 7.16205631 2.31756667
11.00608686 4.75880912 2.31618581
9.62042768 7.16500552 2.31304321
13.77501031 4.76104033 2.30846426
11.00522980 9.56129448 2.32226212
4.08155629 2.36394887 2.32565690
8.23687368 9.56768949 2.31304815
12.39640454 2.35950912 2.32232023
8.23429795 4.76007969 2.30873329
6.84474017 7.16275559 2.30836025
5.46079407 4.75912242 2.30577023
15.16031040 7.16044969 2.31314054
9.62044446 2.35656318 2.31935485
13.77376077 9.56161613 2.32520804
6.84695155 2.36039285 2.32221273
16.54835417 9.55882132 2.33020650
5.46540632 3.15694831 4.58116965
4.07027854 5.55506704 4.55296150
2.68880498 3.15502320 4.57897968
12.38635450 5.55241672 4.57023897
6.84601942 0.75700501 4.58725323
11.00366045 7.95894313 4.58134193
4.07555617 0.76135095 4.58404642
13.77592931 7.96443530 4.57527956
9.62611232 5.55570218 4.56182220
8.24316148 3.15168264 4.56568036
6.85016216 5.56059733 4.54768675
11.01179700 3.14491067 4.57482170
8.23198679 7.97796992 4.55712558
1.30406411 0.75909344 4.58693510
5.46099048 7.95977721 4.57999739
9.62111355 0.75479041 4.58876250
6.84648025 3.94588813 6.83321994
5.45526380 1.54406100 6.88914874
4.05064186 3.95189802 6.85436370
8.23352408 1.54852687 6.88385161
5.46030985 6.36361271 6.83035334
15.15670899 8.75760920 6.89039857
13.75855830 6.36381501 6.84343941
12.38730587 8.75706777 6.88765689
2.68257364 1.54952956 6.88940091
12.38328281 3.95286297 6.87998299
11.00283108 1.55039369 6.89347232
9.63726767 3.95131981 6.85459293
9.62021626 8.76331040 6.88236151
8.25361799 6.38464554 6.81197158
6.84908081 8.76282389 6.88420372
11.00631504 6.35888798 6.88060413
8.24458086 3.80877310 9.35133221
8.14951309 5.42729737 8.72926081
5.57109613 4.82338618 9.52741917
4.69519574 6.14772485 9.49563903
7.67461482 4.73745799 9.42550331
4.65853511 5.17446002 9.29123933
8.78746430 3.56079306 10.89499289
6.37208567 4.88936697 11.47444499
7.60515925 4.06063196 11.78278434
--------------------------------------------------------------------------------------------------------
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 4619 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4215816E+04 (-0.2537431E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14403.244398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004065 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635709
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403467.88515616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.81199894
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00276332
eigenvalues EBANDS = 2479.91316698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.81597442 eV
energy without entropy = 4215.81873775 energy(sigma->0) = 4215.81689553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4319258E+04 (-0.3916424E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14403.244398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004065 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635709
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403467.88515616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.81199894
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00221517
eigenvalues EBANDS = -1839.34525519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.44189958 eV
energy without entropy = -103.43968442 energy(sigma->0) = -103.44116119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3227010E+03 (-0.3011135E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14403.244398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004065 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635709
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403467.88515616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.81199894
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01084505
eigenvalues EBANDS = -2162.05929496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.14287913 eV
energy without entropy = -426.15372419 energy(sigma->0) = -426.14649415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.8595007E+01 (-0.8486789E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14403.244398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004065 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635709
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403467.88515616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.81199894
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00880246
eigenvalues EBANDS = -2170.65225894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.73788572 eV
energy without entropy = -434.74668817 energy(sigma->0) = -434.74081987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.2935028E+00 (-0.2927750E+00)
number of electron 674.0000009 magnetization 69.8278780
augmentation part 188.0274220 magnetization 54.0652748
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14403.244398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96982E+01 rms(broyden)= 0.96977E+01
rms(prec ) = 0.97841E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635709
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403467.88515616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.81199894
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00905227
eigenvalues EBANDS = -2170.94601151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03138847 eV
energy without entropy = -435.04044074 energy(sigma->0) = -435.03440589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9669
total energy-change (2. order) : 0.3705174E+02 (-0.1105538E+02)
number of electron 674.0000009 magnetization 67.9421041
augmentation part 200.4946537 magnetization 51.9307401
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 1.309306 electrons x Angstroem
Tr[quadrupol] -14387.736366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.050152 eV
added-field ion interaction 14.904574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80941E+01 rms(broyden)= 0.80926E+01
rms(prec ) = 0.91007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7192
0.7192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.50671438
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402554.66605903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.55855771
PAW double counting = 51815.24753630 -50107.50311562
entropy T*S EENTRO = 0.00340734
eigenvalues EBANDS = -2977.59713495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.97964668 eV
energy without entropy = -397.98305402 energy(sigma->0) = -397.98078246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11416
total energy-change (2. order) :-0.4608781E+03 (-0.4357939E+02)
number of electron 674.0000008 magnetization 66.6762278
augmentation part 181.2220027 magnetization 49.2389316
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -7.303065 electrons x Angstroem
Tr[quadrupol] -14401.406475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.560339 eV
added-field ion interaction -279.242123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15336E+02 rms(broyden)= 0.15335E+02
rms(prec ) = 0.21283E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4701
0.8342 0.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1072.84983048
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403405.24301167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.31433457
PAW double counting = 54383.18789433 -52695.45510419
entropy T*S EENTRO = -0.00590142
eigenvalues EBANDS = -2261.97626013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -858.85777083 eV
energy without entropy = -858.85186940 energy(sigma->0) = -858.85580369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9901
total energy-change (2. order) : 0.3786769E+03 (-0.9486114E+01)
number of electron 674.0000009 magnetization 63.0566018
augmentation part 194.1468910 magnetization 52.1723861
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.146910 electrons x Angstroem
Tr[quadrupol] -14409.235036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000631 eV
added-field ion interaction 4.302323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87732E+01 rms(broyden)= 0.87729E+01
rms(prec ) = 0.98704E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5564
1.2366 0.2907 0.1419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.95398371
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403337.96673351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.63213141
PAW double counting = 55894.76317930 -54227.38135229
entropy T*S EENTRO = -0.00698844
eigenvalues EBANDS = -2213.64551130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -480.18084392 eV
energy without entropy = -480.17385548 energy(sigma->0) = -480.17851444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) : 0.3226449E+02 (-0.6841376E+01)
number of electron 674.0000009 magnetization 59.3839705
augmentation part 199.1461953 magnetization 47.6244410
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.673096 electrons x Angstroem
Tr[quadrupol] -14385.685378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.081894 eV
added-field ion interaction -68.964887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74327E+01 rms(broyden)= 0.74325E+01
rms(prec ) = 0.10324E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7337
1.9212 0.6067 0.2971 0.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.60551214
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402620.93172669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.62543795
PAW double counting = 59412.59426749 -57783.18757452
entropy T*S EENTRO = 0.00004965
eigenvalues EBANDS = -2794.09276861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.91635540 eV
energy without entropy = -447.91640505 energy(sigma->0) = -447.91637195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10308
total energy-change (2. order) : 0.7292088E+02 (-0.3786214E+01)
number of electron 674.0000009 magnetization 58.1134255
augmentation part 199.5329746 magnetization 43.0726894
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -2.224468 electrons x Angstroem
Tr[quadrupol] -14420.262678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.144764 eV
added-field ion interaction -91.692412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33184E+01 rms(broyden)= 0.33179E+01
rms(prec ) = 0.42041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6839
1.8793 0.5785 0.5785 0.2718 0.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1261.81511637
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403424.93261698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.84668200
PAW double counting = 61619.09874316 -59995.95239254
entropy T*S EENTRO = -0.04116372
eigenvalues EBANDS = -1894.30028769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.99547221 eV
energy without entropy = -374.95430848 energy(sigma->0) = -374.98175097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10215
total energy-change (2. order) : 0.5404559E+01 (-0.1801843E+01)
number of electron 674.0000009 magnetization 56.7899521
augmentation part 199.9024113 magnetization 40.1755286
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.831888 electrons x Angstroem
Tr[quadrupol] -14419.295235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.098176 eV
added-field ion interaction -80.975971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28485E+01 rms(broyden)= 0.28483E+01
rms(prec ) = 0.30323E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6577
1.9823 0.6334 0.6334 0.1115 0.3452 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1272.57814523
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403346.40806068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.55896769
PAW double counting = 61481.19409005 -59857.21604364
entropy T*S EENTRO = -0.00347300
eigenvalues EBANDS = -1978.76498634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.59091348 eV
energy without entropy = -369.58744049 energy(sigma->0) = -369.58975582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) :-0.1069070E+01 (-0.6828396E+00)
number of electron 674.0000010 magnetization 55.5562897
augmentation part 201.3897323 magnetization 38.8140760
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.314397 electrons x Angstroem
Tr[quadrupol] -14415.113930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002892 eV
added-field ion interaction -11.083326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26383E+01 rms(broyden)= 0.26374E+01
rms(prec ) = 0.33803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6458
2.1519 0.5594 0.5594 0.5735 0.1114 0.2825 0.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.56607497
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403176.16027946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15323964
PAW double counting = 61646.21715204 -60026.42193824
entropy T*S EENTRO = 0.01015187
eigenvalues EBANDS = -2214.49483102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.65998301 eV
energy without entropy = -370.67013488 energy(sigma->0) = -370.66336696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10243
total energy-change (2. order) :-0.2649134E-01 (-0.3877879E+00)
number of electron 674.0000010 magnetization 54.4063251
augmentation part 201.2087688 magnetization 38.7825055
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.175520 electrons x Angstroem
Tr[quadrupol] -14410.275922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000901 eV
added-field ion interaction 12.471771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16400E+01 rms(broyden)= 0.16398E+01
rms(prec ) = 0.19125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6351
2.0858 0.6485 0.6485 0.5144 0.5144 0.1114 0.2791 0.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.12316275
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403096.69826006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.15823658
PAW double counting = 61960.25294375 -60344.23424775
entropy T*S EENTRO = -0.01544983
eigenvalues EBANDS = -2310.74330699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.68647434 eV
energy without entropy = -370.67102451 energy(sigma->0) = -370.68132440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10185
total energy-change (2. order) :-0.2124215E+01 (-0.1497824E+00)
number of electron 674.0000010 magnetization 53.1212690
augmentation part 200.9285199 magnetization 37.1131638
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.283446 electrons x Angstroem
Tr[quadrupol] -14407.424237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002350 eV
added-field ion interaction 15.066432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12154E+01 rms(broyden)= 0.12153E+01
rms(prec ) = 0.13397E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6390
2.0416 0.7781 0.7781 0.5271 0.5271 0.1114 0.4344 0.2767 0.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.71637368
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403055.45507150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.52216097
PAW double counting = 61676.88546874 -60057.92169161
entropy T*S EENTRO = -0.00010724
eigenvalues EBANDS = -2357.02826993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.81068968 eV
energy without entropy = -372.81058245 energy(sigma->0) = -372.81065394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10365
total energy-change (2. order) :-0.3699050E+01 (-0.1292696E+00)
number of electron 674.0000009 magnetization 49.2558925
augmentation part 200.8180844 magnetization 33.9198816
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.371193 electrons x Angstroem
Tr[quadrupol] -14405.499249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004031 eV
added-field ion interaction 28.590638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13116E+01 rms(broyden)= 0.13116E+01
rms(prec ) = 0.14192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6885
1.9343 1.1749 1.1749 0.5740 0.5740 0.5605 0.1114 0.2800 0.2800 0.2213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.23889951
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403011.34561115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.82476084
PAW double counting = 61530.31506480 -59910.25754369
entropy T*S EENTRO = -0.00679783
eigenvalues EBANDS = -2416.74895937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.50973968 eV
energy without entropy = -376.50294185 energy(sigma->0) = -376.50747374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11661
total energy-change (2. order) :-0.9047501E+01 (-0.3114630E+00)
number of electron 674.0000009 magnetization 47.6760329
augmentation part 200.6902488 magnetization 32.4167683
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.660023 electrons x Angstroem
Tr[quadrupol] -14399.546825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012745 eV
added-field ion interaction 50.837324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11074E+01 rms(broyden)= 0.11073E+01
rms(prec ) = 0.12622E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6789
1.7203 1.2746 1.2746 0.7392 0.5931 0.5931 0.1114 0.4023 0.2765 0.2765
0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.47687152
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402903.19331218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.90956982
PAW double counting = 61364.46952306 -59743.87129698
entropy T*S EENTRO = -0.00987353
eigenvalues EBANDS = -2549.80916913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.55724021 eV
energy without entropy = -385.54736668 energy(sigma->0) = -385.55394904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) :-0.2323859E+01 (-0.9139462E-01)
number of electron 674.0000009 magnetization 46.5194858
augmentation part 200.4997145 magnetization 31.7581652
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.563438 electrons x Angstroem
Tr[quadrupol] -14399.611517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009288 eV
added-field ion interaction 43.397979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10842E+01 rms(broyden)= 0.10842E+01
rms(prec ) = 0.13042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6742
1.6680 1.6680 0.9028 0.9028 0.6297 0.6297 0.1114 0.4086 0.4086 0.2784
0.2784 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.04098380
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402923.94145578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.84676371
PAW double counting = 61328.67357484 -59707.28844551
entropy T*S EENTRO = -0.01248144
eigenvalues EBANDS = -2523.67048552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.88109872 eV
energy without entropy = -387.86861727 energy(sigma->0) = -387.87693824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10476
total energy-change (2. order) :-0.1750728E+01 (-0.5498507E-01)
number of electron 674.0000009 magnetization 44.5238277
augmentation part 200.3350576 magnetization 30.1743644
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.471495 electrons x Angstroem
Tr[quadrupol] -14400.696380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006504 eV
added-field ion interaction 34.909460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91392E+00 rms(broyden)= 0.91391E+00
rms(prec ) = 0.10940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7051
1.8230 1.8230 1.0380 1.0380 0.6129 0.6129 0.5473 0.5473 0.1114 0.2787
0.2787 0.2494 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.55524897
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402960.91968170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.69569516
PAW double counting = 61299.57904966 -59677.53437367
entropy T*S EENTRO = -0.01462468
eigenvalues EBANDS = -2479.46358812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.63182717 eV
energy without entropy = -389.61720249 energy(sigma->0) = -389.62695228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11194
total energy-change (2. order) :-0.3045618E+01 (-0.7320874E-01)
number of electron 674.0000009 magnetization 42.9915447
augmentation part 200.2157639 magnetization 29.4618895
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.403700 electrons x Angstroem
Tr[quadrupol] -14402.127076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004768 eV
added-field ion interaction 28.685406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71743E+00 rms(broyden)= 0.71741E+00
rms(prec ) = 0.80341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6951
1.9443 1.9443 1.0099 1.0099 0.5916 0.5916 0.6025 0.6025 0.1114 0.3457
0.2775 0.2775 0.2237 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.33293113
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403002.02307705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.37811973
PAW double counting = 61248.55430153 -59626.06717120
entropy T*S EENTRO = -0.01023218
eigenvalues EBANDS = -2433.31276400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.67744485 eV
energy without entropy = -392.66721267 energy(sigma->0) = -392.67403412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10670
total energy-change (2. order) :-0.1813546E+01 (-0.2958898E-01)
number of electron 674.0000009 magnetization 40.3439085
augmentation part 200.2153620 magnetization 27.2306982
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.398931 electrons x Angstroem
Tr[quadrupol] -14402.528264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004656 eV
added-field ion interaction 27.156324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59341E+00 rms(broyden)= 0.59340E+00
rms(prec ) = 0.64230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7340
2.1848 2.1848 1.0547 1.0547 0.7535 0.7535 0.5874 0.5874 0.4681 0.1114
0.2771 0.2771 0.3040 0.2060 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.80396105
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403013.06553046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.91872512
PAW double counting = 61200.18471918 -59577.62787278
entropy T*S EENTRO = -0.01452676
eigenvalues EBANDS = -2421.16091307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.49099051 eV
energy without entropy = -394.47646375 energy(sigma->0) = -394.48614826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11578
total energy-change (2. order) :-0.2623547E+01 (-0.5376223E-01)
number of electron 674.0000009 magnetization 36.3123094
augmentation part 200.2470177 magnetization 24.0802568
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.369478 electrons x Angstroem
Tr[quadrupol] -14402.761466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003994 eV
added-field ion interaction 22.946571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58336E+00 rms(broyden)= 0.58335E+00
rms(prec ) = 0.62275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7894
2.5486 2.5486 1.2677 1.2677 0.7602 0.7602 0.6004 0.6004 0.4711 0.4711
0.1114 0.2768 0.2768 0.2638 0.2058 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.59486954
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403021.87279598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.92892224
PAW double counting = 61110.91105293 -59488.16571218
entropy T*S EENTRO = -0.01357662
eigenvalues EBANDS = -2408.96774476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.11453762 eV
energy without entropy = -397.10096100 energy(sigma->0) = -397.11001208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12382
total energy-change (2. order) :-0.3674840E+01 (-0.1048329E+00)
number of electron 674.0000009 magnetization 33.4472868
augmentation part 200.1491127 magnetization 22.1938859
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.284663 electrons x Angstroem
Tr[quadrupol] -14403.371530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002371 eV
added-field ion interaction 16.829752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60011E+00 rms(broyden)= 0.59997E+00
rms(prec ) = 0.64994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8049
2.9693 2.5357 1.3929 1.3929 0.7625 0.7625 0.6053 0.6053 0.5198 0.5198
0.1114 0.2791 0.2791 0.2976 0.2469 0.2036 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.47967398
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403038.52192048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.22222534
PAW double counting = 61000.95361924 -59377.78120603
entropy T*S EENTRO = -0.01354653
eigenvalues EBANDS = -2387.59867019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.78937746 eV
energy without entropy = -400.77583093 energy(sigma->0) = -400.78486195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11887
total energy-change (2. order) :-0.2794132E+01 (-0.7076481E-01)
number of electron 674.0000009 magnetization 29.0529015
augmentation part 200.1694246 magnetization 19.0545185
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.255723 electrons x Angstroem
Tr[quadrupol] -14403.845796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001913 eV
added-field ion interaction 13.592818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55100E+00 rms(broyden)= 0.55090E+00
rms(prec ) = 0.59223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8620
4.2905 2.2586 1.5102 1.5102 0.8123 0.8123 0.5976 0.5976 0.5438 0.5438
0.4161 0.1114 0.3103 0.2763 0.2763 0.2451 0.2038 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.24319734
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403046.51094369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.26649448
PAW double counting = 60953.73574813 -59330.21147342
entropy T*S EENTRO = -0.01099786
eigenvalues EBANDS = -2377.56598210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.58350993 eV
energy without entropy = -403.57251206 energy(sigma->0) = -403.57984397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12838
total energy-change (2. order) :-0.3788228E+01 (-0.1126439E+00)
number of electron 674.0000009 magnetization 25.1226526
augmentation part 199.9830128 magnetization 16.7056597
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.078625 electrons x Angstroem
Tr[quadrupol] -14405.645100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction 3.710079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55681E+00 rms(broyden)= 0.55678E+00
rms(prec ) = 0.60142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8691
4.8129 2.2242 1.5838 1.5838 0.8264 0.8264 0.5941 0.5941 0.5892 0.5892
0.4397 0.1114 0.3317 0.2758 0.2758 0.2518 0.2051 0.1992 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.36219073
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403081.01578654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.33617349
PAW double counting = 60912.56662293 -59288.72257283
entropy T*S EENTRO = -0.02464558
eigenvalues EBANDS = -2334.34416773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.37173832 eV
energy without entropy = -407.34709274 energy(sigma->0) = -407.36352313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12278
total energy-change (2. order) :-0.2133178E+01 (-0.7035527E-01)
number of electron 674.0000009 magnetization 22.7066246
augmentation part 199.6995773 magnetization 15.3913215
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.099461 electrons x Angstroem
Tr[quadrupol] -14407.316015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000289 eV
added-field ion interaction -4.099778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62967E+00 rms(broyden)= 0.62889E+00
rms(prec ) = 0.69646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8544
4.9911 2.2523 1.6442 1.6442 0.8488 0.8488 0.5943 0.5943 0.6210 0.6210
0.4451 0.1114 0.3411 0.2759 0.2759 0.2512 0.2063 0.1941 0.1941 0.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.55222523
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403106.15229367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64815068
PAW double counting = 60885.87565787 -59262.00193150
entropy T*S EENTRO = -0.03446504
eigenvalues EBANDS = -2301.86270683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.50491606 eV
energy without entropy = -409.47045102 energy(sigma->0) = -409.49342771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11549
total energy-change (2. order) :-0.8840769E+00 (-0.3315814E-01)
number of electron 674.0000009 magnetization 22.7785106
augmentation part 199.9727815 magnetization 17.3848735
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.163336 electrons x Angstroem
Tr[quadrupol] -14407.955062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000780 eV
added-field ion interaction -6.245344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57696E+00 rms(broyden)= 0.57615E+00
rms(prec ) = 0.62565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8280
4.9473 2.2275 1.6351 1.6351 0.8627 0.8627 0.5955 0.5955 0.6356 0.6356
0.4641 0.2887 0.1114 0.3368 0.2768 0.2768 0.2546 0.2060 0.1968 0.1968
0.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.40616811
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403104.49546287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03844630
PAW double counting = 60863.82901540 -59239.96883022
entropy T*S EENTRO = -0.02584731
eigenvalues EBANDS = -2301.64292957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.38899296 eV
energy without entropy = -410.36314565 energy(sigma->0) = -410.38037719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10474
total energy-change (2. order) :-0.1974277E+00 (-0.1916566E-02)
number of electron 674.0000009 magnetization 23.2450174
augmentation part 199.9733863 magnetization 17.8172981
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.160583 electrons x Angstroem
Tr[quadrupol] -14407.920253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000754 eV
added-field ion interaction -5.660983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57546E+00 rms(broyden)= 0.57543E+00
rms(prec ) = 0.62613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8150
4.9852 2.2046 1.6430 1.6430 0.8639 0.8639 0.5537 0.5951 0.5951 0.6574
0.6574 0.4584 0.3458 0.1114 0.2761 0.2761 0.2541 0.2184 0.2013 0.2013
0.1628 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.99055517
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403103.77967677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84335582
PAW double counting = 60864.85349231 -59241.00274531
entropy T*S EENTRO = -0.02604360
eigenvalues EBANDS = -2302.93580549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58642068 eV
energy without entropy = -410.56037707 energy(sigma->0) = -410.57773947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) : 0.1508387E+00 (-0.1413338E-02)
number of electron 674.0000009 magnetization 23.5582469
augmentation part 199.9941991 magnetization 17.8920159
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.111291 electrons x Angstroem
Tr[quadrupol] -14407.437381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000362 eV
added-field ion interaction -3.923315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58492E+00 rms(broyden)= 0.58492E+00
rms(prec ) = 0.63206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8239
4.9205 2.2221 1.6482 1.6482 1.1510 0.8804 0.8804 0.5952 0.5952 0.6607
0.6607 0.4452 0.1114 0.3119 0.3119 0.3412 0.2766 0.2766 0.2536 0.2046
0.1988 0.1777 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.72861472
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403094.00848932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92999642
PAW double counting = 60874.69337687 -59250.96102951
entropy T*S EENTRO = -0.02845995
eigenvalues EBANDS = -2314.26003837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.43558193 eV
energy without entropy = -410.40712199 energy(sigma->0) = -410.42609529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10233
total energy-change (2. order) : 0.2937361E-01 (-0.4570612E-03)
number of electron 674.0000009 magnetization 24.3702944
augmentation part 200.0022207 magnetization 18.5553974
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.086284 electrons x Angstroem
Tr[quadrupol] -14407.188242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction -3.041755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58752E+00 rms(broyden)= 0.58752E+00
rms(prec ) = 0.63365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8402
4.8500 1.8521 2.2307 1.6553 1.6553 0.8993 0.8993 0.5950 0.5950 0.6576
0.6576 0.4386 0.4386 0.4566 0.1114 0.3490 0.2766 0.2766 0.2652 0.2514
0.2032 0.2002 0.1754 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.61031947
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403089.20428825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94716602
PAW double counting = 60877.20594991 -59253.48449507
entropy T*S EENTRO = -0.02878268
eigenvalues EBANDS = -2319.92252492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.40620833 eV
energy without entropy = -410.37742564 energy(sigma->0) = -410.39661410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11446
total energy-change (2. order) : 0.1365302E+00 (-0.1147909E-02)
number of electron 674.0000009 magnetization 27.7409972
augmentation part 200.0192609 magnetization 21.5057946
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.036411 electrons x Angstroem
Tr[quadrupol] -14406.611514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction -1.283597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59365E+00 rms(broyden)= 0.59365E+00
rms(prec ) = 0.64260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9349
5.0802 3.8740 2.1664 1.6526 1.6526 0.9731 0.9731 0.7128 0.7128 0.5939
0.5939 0.6681 0.6681 0.4869 0.1114 0.3720 0.2777 0.2777 0.2969 0.2555
0.2176 0.2028 0.1998 0.1763 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.36865689
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403078.95925113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09152150
PAW double counting = 60886.50690713 -59262.82181804
entropy T*S EENTRO = -0.02880451
eigenvalues EBANDS = -2331.89733719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.26967815 eV
energy without entropy = -410.24087364 energy(sigma->0) = -410.26007665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15989
total energy-change (2. order) : 0.4021402E+00 (-0.1365375E-01)
number of electron 674.0000009 magnetization 32.1617878
augmentation part 200.0638179 magnetization 24.1199462
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.117373 electrons x Angstroem
Tr[quadrupol] -14404.465994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction 4.487914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64680E+00 rms(broyden)= 0.64679E+00
rms(prec ) = 0.71327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0218
6.2094 5.4380 1.9606 1.6445 1.6445 1.0853 1.0853 0.7703 0.7703 0.5944
0.5944 0.7068 0.7068 0.4906 0.4249 0.1114 0.3218 0.2779 0.2779 0.2661
0.2481 0.2039 0.1997 0.1770 0.1770 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.13980312
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403042.60390978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84628788
PAW double counting = 60930.23222405 -59306.64899379
entropy T*S EENTRO = -0.01982551
eigenvalues EBANDS = -2374.28357117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.86753800 eV
energy without entropy = -409.84771250 energy(sigma->0) = -409.86092950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16792
total energy-change (2. order) : 0.4369821E+00 (-0.2580811E-01)
number of electron 674.0000009 magnetization 33.6021229
augmentation part 200.0957865 magnetization 23.9092070
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.282923 electrons x Angstroem
Tr[quadrupol] -14402.203424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002342 eV
added-field ion interaction 11.662079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74439E+00 rms(broyden)= 0.74437E+00
rms(prec ) = 0.79750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9923
6.4419 5.3834 1.9471 1.6492 1.6492 1.0881 1.0881 0.7753 0.7753 0.5945
0.5945 0.7088 0.7088 0.4871 0.4274 0.1114 0.3220 0.2779 0.2779 0.2661
0.2480 0.2039 0.1997 0.1771 0.1771 0.1784 0.0329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.31202926
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403001.48985083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.99461413
PAW double counting = 60990.93167496 -59367.42161282
entropy T*S EENTRO = -0.00942078
eigenvalues EBANDS = -2423.21843701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.43055588 eV
energy without entropy = -409.42113510 energy(sigma->0) = -409.42741562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11736
total energy-change (2. order) : 0.7694833E-01 (-0.1397312E-02)
number of electron 674.0000009 magnetization 23.6109953
augmentation part 200.0998764 magnetization 13.6137966
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.349263 electrons x Angstroem
Tr[quadrupol] -14401.528759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003569 eV
added-field ion interaction 14.396605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79433E+00 rms(broyden)= 0.79433E+00
rms(prec ) = 0.83707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9662
7.7000 2.0334 2.0334 1.9651 1.6444 1.6444 1.0907 1.0907 0.8512 0.7131
0.7131 0.5932 0.5932 0.5595 0.5595 0.5127 0.1114 0.3503 0.2780 0.2780
0.2951 0.2584 0.2497 0.2035 0.1997 0.1762 0.1762 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.04532851
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402989.07843083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.22011681
PAW double counting = 61004.77646809 -59381.25464514
entropy T*S EENTRO = -0.00760595
eigenvalues EBANDS = -2438.52528624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35360755 eV
energy without entropy = -409.34600160 energy(sigma->0) = -409.35107224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17442
total energy-change (2. order) :-0.2005834E+01 (-0.6567653E-01)
number of electron 674.0000009 magnetization 17.6372030
augmentation part 200.0159251 magnetization 10.9891464
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.146194 electrons x Angstroem
Tr[quadrupol] -14407.132330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000625 eV
added-field ion interaction -5.589919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60603E+00 rms(broyden)= 0.60600E+00
rms(prec ) = 0.65797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0661
10.0400 2.4357 2.4357 2.0141 1.7547 1.7547 1.1006 1.1006 0.7064 0.7064
0.5943 0.5943 0.6867 0.6867 0.5644 0.5644 0.4380 0.1114 0.3456 0.2777
0.2777 0.2944 0.2535 0.2427 0.2034 0.1998 0.1762 0.1762 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.06174800
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403084.05533563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64118606
PAW double counting = 60936.24073470 -59312.71256128
entropy T*S EENTRO = -0.02439056
eigenvalues EBANDS = -2322.98126962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.35944114 eV
energy without entropy = -411.33505058 energy(sigma->0) = -411.35131095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16978
total energy-change (2. order) :-0.1140434E+01 (-0.3654154E-01)
number of electron 674.0000009 magnetization 10.9679336
augmentation part 199.5245638 magnetization 6.3490868
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.455211 electrons x Angstroem
Tr[quadrupol] -14411.494667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006062 eV
added-field ion interaction -11.972838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77046E+00 rms(broyden)= 0.76874E+00
rms(prec ) = 0.82308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1610
13.1576 2.4906 2.4906 2.0900 1.8828 1.8828 1.1213 1.1213 0.7788 0.7788
0.5982 0.5982 0.5792 0.5792 0.6081 0.6081 0.4755 0.1114 0.3516 0.2777
0.2777 0.2906 0.2568 0.2568 0.2308 0.2033 0.1998 0.1765 0.1765 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.67339242
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403149.91455627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.46702891
PAW double counting = 60900.69850101 -59277.06451266
entropy T*S EENTRO = -0.02341734
eigenvalues EBANDS = -2250.80675799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49987472 eV
energy without entropy = -412.47645738 energy(sigma->0) = -412.49206894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16666
total energy-change (2. order) :-0.1477503E+01 (-0.3146517E-01)
number of electron 674.0000009 magnetization 9.2417129
augmentation part 199.1133409 magnetization 7.9187973
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.638175 electrons x Angstroem
Tr[quadrupol] -14413.890815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011915 eV
added-field ion interaction -37.730012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93587E+00 rms(broyden)= 0.93444E+00
rms(prec ) = 0.10663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1388
13.5583 2.4656 2.4656 2.1100 1.9116 1.9116 1.1229 1.1229 0.7810 0.7810
0.5985 0.5985 0.6071 0.6071 0.5746 0.5746 0.4777 0.1114 0.3501 0.2776
0.2776 0.2911 0.2558 0.2558 0.2312 0.2033 0.1998 0.1766 0.1766 0.1781
0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.91036522
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403189.94429632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21667751
PAW double counting = 60860.46865182 -59236.91896099
entropy T*S EENTRO = 0.00522956
eigenvalues EBANDS = -2185.18549212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97737811 eV
energy without entropy = -413.98260767 energy(sigma->0) = -413.97912130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12736
total energy-change (2. order) : 0.3974286E+00 (-0.2885522E-02)
number of electron 674.0000009 magnetization 8.9663852
augmentation part 199.2124555 magnetization 7.8402948
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.638175 electrons x Angstroem
Tr[quadrupol] -14413.775129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011915 eV
added-field ion interaction -47.250463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80561E+00 rms(broyden)= 0.80561E+00
rms(prec ) = 0.92172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1216
13.8479 2.4653 2.4653 2.0872 1.9169 1.9169 1.1264 1.1264 0.7908 0.7908
0.5988 0.5988 0.6033 0.6033 0.5692 0.5692 0.4778 0.3503 0.1114 0.2778
0.2778 0.2925 0.2511 0.2511 0.2127 0.2031 0.1999 0.1766 0.1766 0.1778
0.1887 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.38991462
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403189.91692106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41161404
PAW double counting = 60849.99276190 -59226.50947845
entropy T*S EENTRO = 0.00613992
eigenvalues EBANDS = -2175.42442764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.57994946 eV
energy without entropy = -413.58608938 energy(sigma->0) = -413.58199610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10496
total energy-change (2. order) : 0.1063171E+00 (-0.2714326E-03)
number of electron 674.0000009 magnetization 6.9354716
augmentation part 199.4100567 magnetization 5.3955229
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.624573 electrons x Angstroem
Tr[quadrupol] -14413.493645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011412 eV
added-field ion interaction -51.833860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67967E+00 rms(broyden)= 0.67919E+00
rms(prec ) = 0.75317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1270
14.7458 2.4854 2.4854 2.0817 1.9053 1.9053 1.1479 1.1479 0.8209 0.8209
0.5998 0.5998 0.6127 0.6127 0.5365 0.5365 0.4814 0.2368 0.2368 0.1114
0.3509 0.2774 0.2774 0.2868 0.2868 0.2581 0.2410 0.2034 0.1998 0.1767
0.1767 0.1777 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.80702052
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403185.67888194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43758438
PAW double counting = 60852.68253739 -59229.25606480
entropy T*S EENTRO = 0.00904909
eigenvalues EBANDS = -2174.94532422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.47363238 eV
energy without entropy = -413.48268147 energy(sigma->0) = -413.47664875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14561
total energy-change (2. order) :-0.6443198E+00 (-0.4089949E-02)
number of electron 674.0000009 magnetization 3.8745197
augmentation part 199.1459709 magnetization 3.3949640
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.693531 electrons x Angstroem
Tr[quadrupol] -14414.030082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014072 eV
added-field ion interaction -59.625987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83282E+00 rms(broyden)= 0.83224E+00
rms(prec ) = 0.97003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
17.1301 2.4316 2.4316 2.0247 1.9242 1.9242 1.1965 1.1965 0.8030 0.8030
0.6822 0.6822 0.6767 0.5947 0.5947 0.5296 0.5296 0.4407 0.4407 0.1114
0.3265 0.3005 0.2766 0.2766 0.2642 0.2642 0.2493 0.2437 0.2034 0.1998
0.1762 0.1762 0.1794 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.01223440
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403196.26942030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99645614
PAW double counting = 60846.46084599 -59223.14421085
entropy T*S EENTRO = 0.02205112
eigenvalues EBANDS = -2156.66635584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.11795213 eV
energy without entropy = -414.14000325 energy(sigma->0) = -414.12530251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15728
total energy-change (2. order) :-0.4697024E+00 (-0.1135898E-01)
number of electron 674.0000009 magnetization 3.7417659
augmentation part 199.1754100 magnetization 3.5284613
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.781447 electrons x Angstroem
Tr[quadrupol] -14414.863180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017865 eV
added-field ion interaction -64.852904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81532E+00 rms(broyden)= 0.81530E+00
rms(prec ) = 0.95719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2226
18.3286 2.4053 2.4053 2.0058 2.0058 2.0093 1.1511 1.1511 0.9931 0.9931
0.7095 0.7095 0.7085 0.5931 0.5931 0.6406 0.6406 0.5244 0.5244 0.3612
0.1114 0.2947 0.2947 0.2769 0.2769 0.2434 0.2434 0.2526 0.2414 0.2034
0.1998 0.1764 0.1764 0.1787 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.78152363
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403201.91090118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68120340
PAW double counting = 60850.32739738 -59227.42235680
entropy T*S EENTRO = 0.03918165
eigenvalues EBANDS = -2145.55414987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58765458 eV
energy without entropy = -414.62683624 energy(sigma->0) = -414.60071513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14038
total energy-change (2. order) : 0.9167024E-01 (-0.4182027E-02)
number of electron 674.0000009 magnetization 4.9328577
augmentation part 199.3217568 magnetization 4.4833005
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.743656 electrons x Angstroem
Tr[quadrupol] -14414.338522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016179 eV
added-field ion interaction -61.716597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70172E+00 rms(broyden)= 0.70158E+00
rms(prec ) = 0.82131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
19.0088 2.6307 2.6307 2.0589 2.0589 1.8477 1.4985 1.4985 1.0099 1.0099
0.7972 0.7972 0.6871 0.6871 0.5925 0.5925 0.5922 0.5922 0.4798 0.3795
0.1114 0.2598 0.2598 0.3265 0.2778 0.2778 0.2830 0.2830 0.2484 0.2400
0.2033 0.1998 0.1763 0.1763 0.1788 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.91951680
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403181.12150099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45582332
PAW double counting = 60870.50568117 -59247.93139678
entropy T*S EENTRO = 0.02533866
eigenvalues EBANDS = -2168.81989372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.49598434 eV
energy without entropy = -414.52132299 energy(sigma->0) = -414.50443056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15669
total energy-change (2. order) : 0.5073393E-01 (-0.8151319E-02)
number of electron 674.0000009 magnetization 4.9017752
augmentation part 199.6464375 magnetization 3.6263494
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.618931 electrons x Angstroem
Tr[quadrupol] -14412.779726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011207 eV
added-field ion interaction -49.518968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43642E+00 rms(broyden)= 0.43471E+00
rms(prec ) = 0.49854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
19.6530 2.6033 2.6033 2.1647 2.1647 1.6676 1.5919 1.5919 1.0065 1.0065
0.8367 0.8367 0.6913 0.6913 0.5926 0.5926 0.5757 0.5757 0.4701 0.4701
0.1114 0.2574 0.2574 0.3575 0.3145 0.2778 0.2778 0.2989 0.2565 0.2432
0.2379 0.2033 0.1998 0.1764 0.1764 0.1788 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.12211704
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403133.54710698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12998897
PAW double counting = 60899.68053834 -59277.44245482
entropy T*S EENTRO = 0.01760251
eigenvalues EBANDS = -2227.87638267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.44525040 eV
energy without entropy = -414.46285291 energy(sigma->0) = -414.45111791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13269
total energy-change (2. order) :-0.6643750E-01 (-0.2011865E-02)
number of electron 674.0000009 magnetization 4.5747781
augmentation part 199.6722438 magnetization 3.3031686
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.564359 electrons x Angstroem
Tr[quadrupol] -14412.119601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009318 eV
added-field ion interaction -43.468905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42120E+00 rms(broyden)= 0.42113E+00
rms(prec ) = 0.48528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
20.1754 2.4788 2.4788 2.2380 2.2380 1.6412 1.6412 1.6072 0.9987 0.9987
0.8709 0.8709 0.6945 0.6945 0.5920 0.5920 0.5944 0.5944 0.4910 0.4910
0.3776 0.3776 0.1114 0.2567 0.2567 0.2775 0.2775 0.2889 0.2889 0.2540
0.2418 0.2287 0.2033 0.1998 0.1763 0.1763 0.1788 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.17406927
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403109.63510954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88557503
PAW double counting = 60909.84568308 -59287.75580904
entropy T*S EENTRO = 0.01735755
eigenvalues EBANDS = -2257.51390145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51168790 eV
energy without entropy = -414.52904545 energy(sigma->0) = -414.51747375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) : 0.1037103E-01 (-0.4429031E-03)
number of electron 674.0000009 magnetization 4.0913514
augmentation part 199.6844805 magnetization 2.8476451
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.540032 electrons x Angstroem
Tr[quadrupol] -14411.874351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008532 eV
added-field ion interaction -39.983958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40583E+00 rms(broyden)= 0.40582E+00
rms(prec ) = 0.47082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2504
20.8472 2.4442 2.4442 2.3031 2.3031 1.6564 1.6240 1.6240 0.9445 0.9445
0.9705 0.9705 0.6903 0.6903 0.6858 0.6858 0.5915 0.5915 0.5444 0.5444
0.4646 0.3699 0.1114 0.2575 0.2575 0.2999 0.2999 0.2777 0.2777 0.2639
0.2471 0.2394 0.1764 0.1764 0.2033 0.1998 0.1788 0.1959 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.65980226
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403097.37906841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79087562
PAW double counting = 60911.05502241 -59289.01643803
entropy T*S EENTRO = 0.01618948
eigenvalues EBANDS = -2273.09814741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.50131687 eV
energy without entropy = -414.51750635 energy(sigma->0) = -414.50671336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11536
total energy-change (2. order) : 0.1671691E-01 (-0.5288803E-03)
number of electron 674.0000009 magnetization 3.7409414
augmentation part 199.6994041 magnetization 2.5341916
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.506355 electrons x Angstroem
Tr[quadrupol] -14411.568033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007501 eV
added-field ion interaction -35.979714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38386E+00 rms(broyden)= 0.38386E+00
rms(prec ) = 0.44783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
21.2402 2.7937 2.7937 2.2821 2.2821 1.7458 1.5637 1.5637 0.9560 0.9560
0.9954 0.9954 0.8156 0.8156 0.6833 0.6833 0.5922 0.5922 0.5761 0.5761
0.4647 0.4027 0.1114 0.3563 0.2578 0.2578 0.2981 0.2981 0.2775 0.2775
0.2556 0.2425 0.2369 0.2033 0.1998 0.1763 0.1763 0.1788 0.1674 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.66507784
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403082.00927546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67769737
PAW double counting = 60909.29779529 -59287.28595342
entropy T*S EENTRO = 0.01448026
eigenvalues EBANDS = -2292.31486904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48459996 eV
energy without entropy = -414.49908022 energy(sigma->0) = -414.48942672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13013
total energy-change (2. order) : 0.8570800E-01 (-0.1455431E-02)
number of electron 674.0000009 magnetization 3.8854633
augmentation part 199.7223599 magnetization 2.6943938
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.424635 electrons x Angstroem
Tr[quadrupol] -14410.829363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005275 eV
added-field ion interaction -27.639088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35457E+00 rms(broyden)= 0.35456E+00
rms(prec ) = 0.41493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
21.1050 3.1185 3.1185 2.2898 2.2898 1.6044 1.6044 1.5549 1.0859 1.0859
1.0350 1.0350 0.8928 0.8928 0.6812 0.6812 0.5922 0.5922 0.5905 0.5905
0.4978 0.4978 0.1114 0.2576 0.2576 0.3701 0.3348 0.2775 0.2775 0.2928
0.2928 0.2557 0.2420 0.2371 0.2033 0.1998 0.1763 0.1763 0.1788 0.1674
0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.00792936
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403052.15520978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53551195
PAW double counting = 60908.15738136 -59286.14906948
entropy T*S EENTRO = 0.01340902
eigenvalues EBANDS = -2330.27929159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.39889196 eV
energy without entropy = -414.41230098 energy(sigma->0) = -414.40336164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13979
total energy-change (2. order) : 0.1694838E+00 (-0.2417069E-02)
number of electron 674.0000009 magnetization 3.4149819
augmentation part 200.0023566 magnetization 2.6723075
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.289027 electrons x Angstroem
Tr[quadrupol] -14409.303207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002444 eV
added-field ion interaction -17.950113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32255E+00 rms(broyden)= 0.32068E+00
rms(prec ) = 0.32585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
21.3792 3.1962 3.1962 2.3295 2.3295 1.6445 1.6445 1.4732 1.1594 1.1594
1.0078 1.0078 0.8715 0.8715 0.6877 0.6877 0.5921 0.5921 0.6122 0.6122
0.5018 0.5018 0.1114 0.2576 0.2576 0.3573 0.3573 0.3030 0.2779 0.2779
0.2788 0.2788 0.2533 0.2376 0.2376 0.2033 0.1998 0.1763 0.1763 0.1789
0.1674 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.69973528
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403007.63945921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40488401
PAW double counting = 60917.68896813 -59295.76019898
entropy T*S EENTRO = -0.00042733
eigenvalues EBANDS = -2384.09335730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.22940819 eV
energy without entropy = -414.22898086 energy(sigma->0) = -414.22926575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12399
total energy-change (2. order) :-0.2182405E+00 (-0.1300783E-02)
number of electron 674.0000009 magnetization 2.9904094
augmentation part 200.1384266 magnetization 2.5667228
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.272586 electrons x Angstroem
Tr[quadrupol] -14408.995310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002174 eV
added-field ion interaction -16.115760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40358E+00 rms(broyden)= 0.40280E+00
rms(prec ) = 0.40891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2404
21.5422 3.0995 3.0995 2.3480 2.3480 1.6694 1.6694 1.5284 1.1514 1.1514
0.9904 0.9904 0.8340 0.8340 0.6996 0.6996 0.5919 0.5919 0.6230 0.6230
0.4867 0.4867 0.4059 0.4059 0.1114 0.2577 0.2577 0.3649 0.3242 0.2774
0.2774 0.2929 0.2929 0.2553 0.2421 0.2360 0.2033 0.1998 0.1763 0.1763
0.1788 0.1674 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.53435913
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402997.09947334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21184430
PAW double counting = 60917.95623871 -59296.03760694
entropy T*S EENTRO = 0.00137043
eigenvalues EBANDS = -2396.48482820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.44764870 eV
energy without entropy = -414.44901913 energy(sigma->0) = -414.44810551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11973
total energy-change (2. order) :-0.1059822E-01 (-0.1451878E-02)
number of electron 674.0000009 magnetization 2.8425698
augmentation part 200.1301679 magnetization 2.4812611
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.321098 electrons x Angstroem
Tr[quadrupol] -14409.406768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003016 eV
added-field ion interaction -18.983874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35691E+00 rms(broyden)= 0.35687E+00
rms(prec ) = 0.36252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2299
21.4969 2.8937 2.8937 2.3183 2.3183 1.7302 1.7302 1.4784 1.1541 1.1541
1.0819 1.0819 0.9303 0.9303 0.6606 0.6606 0.6988 0.6988 0.5918 0.5918
0.6177 0.6177 0.5099 0.5099 0.1114 0.2577 0.2577 0.3744 0.3406 0.2776
0.2776 0.2956 0.2956 0.2700 0.2541 0.2393 0.2379 0.2033 0.1998 0.1763
0.1763 0.1788 0.1674 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.66540180
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403007.87250775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21418049
PAW double counting = 60913.58369058 -59291.63744556
entropy T*S EENTRO = 0.00253539
eigenvalues EBANDS = -2382.88454907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.45824692 eV
energy without entropy = -414.46078232 energy(sigma->0) = -414.45909205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12813
total energy-change (2. order) :-0.9998800E-01 (-0.1467859E-02)
number of electron 674.0000009 magnetization 3.2265849
augmentation part 199.8779297 magnetization 2.3485889
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.360954 electrons x Angstroem
Tr[quadrupol] -14409.618318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003812 eV
added-field ion interaction -21.340205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21312E+00 rms(broyden)= 0.21062E+00
rms(prec ) = 0.24432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
21.0444 2.5532 2.4599 2.4599 1.7849 1.7849 1.6499 1.6499 0.8566 0.8566
0.8674 0.8674 0.8181 0.8181 0.6677 0.6677 0.6438 0.4936 0.4936 0.1782
0.1782 0.4948 0.3217 0.3217 0.3639 0.3291 0.3220 0.2954 0.2954 0.2240
0.2240 0.2563 0.2563 0.2531 0.1660 0.2034 0.2000 0.1768 0.1782 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.30827600
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -403014.83663949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13297045
PAW double counting = 60913.42955817 -59291.49109346
entropy T*S EENTRO = 0.00125884
eigenvalues EBANDS = -2373.57301265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55823493 eV
energy without entropy = -414.55949377 energy(sigma->0) = -414.55865454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13810
total energy-change (2. order) :-0.1135288E+00 (-0.1833598E-02)
number of electron 674.0000009 magnetization 2.7108926
augmentation part 200.1533888 magnetization 2.2706553
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.233914 electrons x Angstroem
Tr[quadrupol] -14407.797652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001601 eV
added-field ion interaction -13.829431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30753E+00 rms(broyden)= 0.30635E+00
rms(prec ) = 0.31271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
21.4592 2.7488 2.6122 2.6122 1.9633 1.9633 1.6398 1.6398 0.9805 0.9805
0.8185 0.8185 0.7948 0.7948 0.6586 0.6586 0.5492 0.5492 0.6227 0.5585
0.1765 0.1765 0.3084 0.3084 0.3586 0.3586 0.3270 0.2264 0.2264 0.3018
0.3018 0.1661 0.1778 0.1778 0.1805 0.2034 0.1998 0.2861 0.2495 0.2495
0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.82126069
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402968.99339780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.93712227
PAW double counting = 60926.00653872 -59304.22183131
entropy T*S EENTRO = 0.00185589
eigenvalues EBANDS = -2426.69375944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.67176377 eV
energy without entropy = -414.67361966 energy(sigma->0) = -414.67238240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12604
total energy-change (2. order) :-0.9708516E-01 (-0.1087217E-02)
number of electron 674.0000009 magnetization 2.2452680
augmentation part 200.1657447 magnetization 1.8920120
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.223041 electrons x Angstroem
Tr[quadrupol] -14407.217016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001455 eV
added-field ion interaction -13.186551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27160E+00 rms(broyden)= 0.27155E+00
rms(prec ) = 0.27542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2258
21.6187 2.8133 2.5672 2.5672 2.0540 2.0540 1.6852 1.6852 0.9953 0.9953
0.8235 0.8235 0.7755 0.7755 0.5915 0.5915 0.6580 0.6479 0.6479 0.1800
0.1800 0.4434 0.4434 0.3055 0.3055 0.3688 0.3688 0.3230 0.3230 0.2919
0.2919 0.2575 0.2559 0.2502 0.2214 0.1664 0.1777 0.1777 0.1898 0.1898
0.2032 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.46428620
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402955.04347076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.80510437
PAW double counting = 60924.51623786 -59302.76484223
entropy T*S EENTRO = 0.00073107
eigenvalues EBANDS = -2441.21734265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76884893 eV
energy without entropy = -414.76958000 energy(sigma->0) = -414.76909262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11807
total energy-change (2. order) :-0.6731352E-01 (-0.5842197E-03)
number of electron 674.0000009 magnetization 1.4775729
augmentation part 200.1709311 magnetization 1.2083792
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.209087 electrons x Angstroem
Tr[quadrupol] -14406.803603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001279 eV
added-field ion interaction -11.737723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24482E+00 rms(broyden)= 0.24482E+00
rms(prec ) = 0.24871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2292
21.8871 2.8955 2.5308 2.5308 2.1692 2.1692 1.7045 1.7045 1.0408 1.0408
0.8264 0.8264 0.6974 0.6974 0.7818 0.7818 0.6807 0.6631 0.6631 0.4773
0.4773 0.1778 0.1778 0.3247 0.3247 0.4104 0.3652 0.3312 0.3312 0.2190
0.2190 0.1664 0.1777 0.1777 0.1803 0.1998 0.2034 0.2950 0.2950 0.2522
0.2522 0.2519 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.91329030
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402943.69827503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.72815878
PAW double counting = 60922.65385234 -59300.89805150
entropy T*S EENTRO = -0.00022098
eigenvalues EBANDS = -2454.00536355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.83616245 eV
energy without entropy = -414.83594146 energy(sigma->0) = -414.83608879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13071
total energy-change (2. order) :-0.9197630E-01 (-0.1405014E-02)
number of electron 674.0000009 magnetization 0.6865220
augmentation part 200.1778886 magnetization 0.5615907
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.177402 electrons x Angstroem
Tr[quadrupol] -14406.093502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000921 eV
added-field ion interaction -9.959014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20488E+00 rms(broyden)= 0.20488E+00
rms(prec ) = 0.21059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
22.5163 2.8929 2.6766 2.6766 2.1759 2.1759 1.7216 1.7216 1.2113 1.2113
0.8555 0.8555 0.7389 0.7389 0.7889 0.7889 0.7332 0.7332 0.6814 0.5379
0.5379 0.5382 0.1775 0.1775 0.2707 0.2707 0.3705 0.3705 0.2690 0.2690
0.3319 0.2940 0.2940 0.2945 0.1665 0.1773 0.1773 0.1789 0.2034 0.1998
0.2528 0.2528 0.2489 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.69235807
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402925.47689864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.63646675
PAW double counting = 60920.45735368 -59298.67542331
entropy T*S EENTRO = -0.00098457
eigenvalues EBANDS = -2474.03145793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92813875 eV
energy without entropy = -414.92715418 energy(sigma->0) = -414.92781056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13278
total energy-change (2. order) :-0.7945493E-01 (-0.1769351E-02)
number of electron 674.0000009 magnetization 0.2861990
augmentation part 200.1791426 magnetization 0.3016444
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.165468 electrons x Angstroem
Tr[quadrupol] -14405.610777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000801 eV
added-field ion interaction -8.795381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15731E+00 rms(broyden)= 0.15731E+00
rms(prec ) = 0.16476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9677
10.4511 2.9765 2.4072 2.4072 2.0297 2.0297 1.7256 1.7256 0.8280 0.8280
0.9379 0.9379 0.6794 0.6794 0.5889 0.5889 0.5888 0.5888 0.2766 0.2766
0.1926 0.1926 0.4062 0.4062 0.3476 0.3284 0.3028 0.3028 0.1666 0.1758
0.1778 0.1778 0.1998 0.2902 0.2526 0.2526 0.2291 0.2390 0.2644 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.85611029
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402913.43001912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.56172426
PAW double counting = 60918.70917165 -59296.89548212
entropy T*S EENTRO = -0.00115092
eigenvalues EBANDS = -2487.27839492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.00759368 eV
energy without entropy = -415.00644276 energy(sigma->0) = -415.00721004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12903
total energy-change (2. order) :-0.1110011E+00 (-0.1519352E-02)
number of electron 674.0000009 magnetization -0.3032245
augmentation part 200.1775908 magnetization -0.2378387
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.138662 electrons x Angstroem
Tr[quadrupol] -14404.976840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000563 eV
added-field ion interaction -7.370505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11575E+00 rms(broyden)= 0.11574E+00
rms(prec ) = 0.12579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0351
12.2129 3.2240 3.2240 2.3346 2.3346 2.5506 1.4931 1.4931 0.8518 0.8518
0.8921 0.6857 0.6857 0.7746 0.7746 0.6992 0.6040 0.5733 0.5733 0.2763
0.2763 0.1985 0.1985 0.3968 0.3845 0.3372 0.3287 0.1668 0.1781 0.1781
0.1767 0.3057 0.2925 0.2000 0.2323 0.2323 0.2739 0.2294 0.2448 0.2448
0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.28122540
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402899.80790883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.46241947
PAW double counting = 60919.75376643 -59297.89634679
entropy T*S EENTRO = -0.00133536
eigenvalues EBANDS = -2502.38086234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.11859482 eV
energy without entropy = -415.11725946 energy(sigma->0) = -415.11814970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12054
total energy-change (2. order) :-0.1022704E+00 (-0.7664956E-03)
number of electron 674.0000009 magnetization -0.4370759
augmentation part 200.1783261 magnetization -0.2710244
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.148291 electrons x Angstroem
Tr[quadrupol] -14404.791821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000643 eV
added-field ion interaction -7.882305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92970E-01 rms(broyden)= 0.92969E-01
rms(prec ) = 0.10363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0760
13.7130 3.4338 3.4338 2.6702 2.2941 2.2941 1.4797 1.4797 1.1287 0.8692
0.8692 0.8657 0.8657 0.6877 0.6877 0.6271 0.6271 0.5792 0.5792 0.2752
0.2752 0.1963 0.1963 0.4202 0.4202 0.3672 0.3305 0.3186 0.3091 0.1664
0.1770 0.1770 0.1776 0.2908 0.2000 0.2376 0.2376 0.2659 0.2315 0.2497
0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.76934421
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402896.86795849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.33335206
PAW double counting = 60917.81522199 -59295.95529409
entropy T*S EENTRO = -0.00083388
eigenvalues EBANDS = -2504.78514427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22086527 eV
energy without entropy = -415.22003139 energy(sigma->0) = -415.22058731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10818
total energy-change (2. order) :-0.4927684E-01 (-0.1406894E-03)
number of electron 674.0000009 magnetization -0.3746472
augmentation part 200.1763454 magnetization -0.1924068
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.151000 electrons x Angstroem
Tr[quadrupol] -14404.702530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000667 eV
added-field ion interaction -8.026311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84914E-01 rms(broyden)= 0.84914E-01
rms(prec ) = 0.96203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1021
14.4177 3.7687 3.7687 2.7567 2.2979 2.2979 1.4876 1.4876 1.2965 0.8601
0.8601 0.9108 0.9108 0.6845 0.6845 0.6446 0.6446 0.5843 0.5843 0.5210
0.1982 0.1982 0.2698 0.2698 0.3899 0.3899 0.3334 0.3334 0.3260 0.1663
0.1767 0.1767 0.1780 0.3089 0.2942 0.2000 0.2301 0.2301 0.2666 0.2535
0.2389 0.2453 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.62531494
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402896.26747809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.27332756
PAW double counting = 60919.07525082 -59297.22398997
entropy T*S EENTRO = -0.00073676
eigenvalues EBANDS = -2505.22227782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27014211 eV
energy without entropy = -415.26940535 energy(sigma->0) = -415.26989653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10562
total energy-change (2. order) :-0.2789298E-01 (-0.8264719E-04)
number of electron 674.0000009 magnetization -0.3707283
augmentation part 200.1699497 magnetization -0.2102736
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.158677 electrons x Angstroem
Tr[quadrupol] -14404.737846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000737 eV
added-field ion interaction -7.960944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77849E-01 rms(broyden)= 0.77849E-01
rms(prec ) = 0.89519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1119
14.7997 3.9957 3.9957 2.7100 2.2962 2.2962 1.5132 1.5132 1.3749 0.8645
0.8645 0.9311 0.9311 0.7073 0.7073 0.6680 0.6680 0.5776 0.5776 0.5065
0.5065 0.2047 0.2047 0.2619 0.2619 0.4399 0.3706 0.3401 0.3294 0.1660
0.1765 0.1765 0.1786 0.3096 0.3005 0.2948 0.1999 0.2255 0.2255 0.2617
0.2576 0.2390 0.2472 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.69061172
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402898.66142437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.24468837
PAW double counting = 60921.54672917 -59299.70176887
entropy T*S EENTRO = -0.00091380
eigenvalues EBANDS = -2502.88640453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.29803509 eV
energy without entropy = -415.29712129 energy(sigma->0) = -415.29773049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.1776898E-01 (-0.6974252E-04)
number of electron 674.0000009 magnetization -0.2702334
augmentation part 200.1649195 magnetization -0.1162701
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.172765 electrons x Angstroem
Tr[quadrupol] -14404.850704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000873 eV
added-field ion interaction -8.152308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72742E-01 rms(broyden)= 0.72742E-01
rms(prec ) = 0.83735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1215
13.6392 3.5838 3.5838 2.4808 2.4808 2.4515 1.4629 1.4629 1.5561 0.8659
0.8659 0.8248 0.8248 0.7032 0.5870 0.5870 0.5439 0.5439 0.5191 0.2169
0.2169 0.2627 0.2627 0.3939 0.3499 0.3281 0.3281 0.2046 0.2046 0.1648
0.1776 0.1776 0.1770 0.2966 0.2316 0.2814 0.2716 0.2530 0.2452 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.49911090
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402902.27857477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.22390991
PAW double counting = 60921.90751933 -59300.06597415
entropy T*S EENTRO = -0.00096056
eigenvalues EBANDS = -2499.07128192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31580407 eV
energy without entropy = -415.31484350 energy(sigma->0) = -415.31548388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11282
total energy-change (2. order) :-0.1435944E-01 (-0.6097513E-04)
number of electron 674.0000009 magnetization -0.3059630
augmentation part 200.1608158 magnetization -0.1794618
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.183786 electrons x Angstroem
Tr[quadrupol] -14404.917924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000988 eV
added-field ion interaction -8.124005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66747E-01 rms(broyden)= 0.66747E-01
rms(prec ) = 0.77104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
13.6733 3.7214 3.7214 2.6593 2.6593 2.4723 1.7381 1.5121 1.5121 0.9574
0.8445 0.8445 0.6709 0.6709 0.6111 0.6111 0.6073 0.6073 0.2221 0.2221
0.5195 0.2664 0.2664 0.4099 0.3498 0.3328 0.3328 0.2199 0.2199 0.1647
0.1773 0.1773 0.1767 0.3022 0.2906 0.2702 0.2265 0.2497 0.2453 0.2453
0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.52729952
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402905.38262677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.20603922
PAW double counting = 60921.66255393 -59299.82150818
entropy T*S EENTRO = -0.00110534
eigenvalues EBANDS = -2495.99126308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.33016350 eV
energy without entropy = -415.32905816 energy(sigma->0) = -415.32979506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11038
total energy-change (2. order) :-0.2999784E-01 (-0.4329579E-04)
number of electron 674.0000009 magnetization -0.2487390
augmentation part 200.1588506 magnetization -0.1232754
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.199028 electrons x Angstroem
Tr[quadrupol] -14405.066225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001159 eV
added-field ion interaction -8.203935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64020E-01 rms(broyden)= 0.64019E-01
rms(prec ) = 0.74049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1608
13.9494 4.4315 4.4315 2.5631 2.5631 2.5837 1.8946 1.4966 1.4966 1.1156
0.8485 0.8485 0.8467 0.6945 0.6945 0.5932 0.5932 0.2431 0.2431 0.5431
0.5431 0.4903 0.2604 0.2604 0.3508 0.3508 0.3511 0.3059 0.3059 0.1645
0.1737 0.1737 0.1765 0.1848 0.2788 0.2362 0.2362 0.2258 0.2668 0.2480
0.2480 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.44719896
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402908.93558231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.17088143
PAW double counting = 60920.26325252 -59298.42561990
entropy T*S EENTRO = -0.00109904
eigenvalues EBANDS = -2492.34964021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36016135 eV
energy without entropy = -415.35906231 energy(sigma->0) = -415.35979500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12702
total energy-change (2. order) :-0.3949940E-01 (-0.1027486E-03)
number of electron 674.0000009 magnetization -0.2462920
augmentation part 200.1523911 magnetization -0.1451273
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.226011 electrons x Angstroem
Tr[quadrupol] -14404.947587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001494 eV
added-field ion interaction -16.059506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57708E-01 rms(broyden)= 0.57708E-01
rms(prec ) = 0.66688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1817
14.2732 4.8246 4.8246 2.6240 2.6240 2.5888 1.9339 1.5403 1.5403 1.2663
0.9470 0.8634 0.8634 0.6845 0.6845 0.2445 0.2445 0.5888 0.5888 0.5877
0.5454 0.4452 0.4452 0.2612 0.2612 0.3535 0.3535 0.3548 0.3078 0.3078
0.1633 0.1751 0.1751 0.1853 0.1769 0.2215 0.2215 0.2254 0.2762 0.2677
0.2545 0.2545 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.59129240
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402915.39060986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.12516802
PAW double counting = 60919.52677198 -59297.69195388
entropy T*S EENTRO = -0.00117969
eigenvalues EBANDS = -2478.02959693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39966075 eV
energy without entropy = -415.39848106 energy(sigma->0) = -415.39926752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11372
total energy-change (2. order) :-0.1614611E-01 (-0.4946502E-04)
number of electron 674.0000009 magnetization -0.2197745
augmentation part 200.1488624 magnetization -0.1296882
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.244651 electrons x Angstroem
Tr[quadrupol] -14404.976706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001751 eV
added-field ion interaction -19.573835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52898E-01 rms(broyden)= 0.52897E-01
rms(prec ) = 0.61350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
14.5739 5.0265 5.0265 2.6602 2.6602 2.5452 1.9667 1.6265 1.6265 1.4757
1.0115 0.8707 0.8707 0.6728 0.6728 0.7016 0.5833 0.5833 0.2638 0.2638
0.5256 0.5256 0.5073 0.2631 0.2631 0.3684 0.3684 0.3505 0.2158 0.2158
0.1632 0.1741 0.1741 0.1771 0.1886 0.3108 0.2964 0.2964 0.2715 0.2595
0.2311 0.2383 0.2501 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.07670687
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402919.98838441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.10307956
PAW double counting = 60918.30434508 -59296.46804876
entropy T*S EENTRO = -0.00122581
eigenvalues EBANDS = -2469.91272660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41580686 eV
energy without entropy = -415.41458105 energy(sigma->0) = -415.41539826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11701
total energy-change (2. order) :-0.5407791E-02 (-0.5556860E-04)
number of electron 674.0000009 magnetization -0.1875388
augmentation part 200.1449083 magnetization -0.1125143
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.261017 electrons x Angstroem
Tr[quadrupol] -14405.150500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001993 eV
added-field ion interaction -20.104491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47619E-01 rms(broyden)= 0.47618E-01
rms(prec ) = 0.55985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0868
12.0710 5.1696 2.9088 2.9088 2.1177 1.5488 1.5488 1.4218 1.4218 1.2035
0.8800 0.8800 0.7534 0.7534 0.4938 0.4938 0.5620 0.4942 0.4942 0.0961
0.4031 0.3193 0.3193 0.3024 0.3024 0.3481 0.3284 0.1626 0.1626 0.1751
0.1771 0.1932 0.1932 0.2930 0.2930 0.2725 0.2725 0.2286 0.2564 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.54580805
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402924.58897984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.09032528
PAW double counting = 60917.44961591 -59295.61119203
entropy T*S EENTRO = -0.00127492
eigenvalues EBANDS = -2464.77596430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42121465 eV
energy without entropy = -415.41993973 energy(sigma->0) = -415.42078968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12454
total energy-change (2. order) : 0.1669273E-02 (-0.6022173E-04)
number of electron 674.0000009 magnetization -0.1601453
augmentation part 200.1406951 magnetization -0.0997231
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.280529 electrons x Angstroem
Tr[quadrupol] -14405.418796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002302 eV
added-field ion interaction -19.933327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42538E-01 rms(broyden)= 0.42537E-01
rms(prec ) = 0.50382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1106
11.9466 6.7200 2.9558 2.9558 2.1864 1.5959 1.5959 1.3572 1.3572 1.2255
0.8918 0.8918 0.7626 0.7626 0.5397 0.5397 0.5420 0.5420 0.5748 0.0851
0.3993 0.3230 0.3230 0.3040 0.3040 0.3582 0.3386 0.1599 0.1599 0.1909
0.1909 0.1752 0.1805 0.1952 0.3025 0.2823 0.2823 0.2735 0.2735 0.2450
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.71666370
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402930.59852085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.08381559
PAW double counting = 60916.12275445 -59294.28268701
entropy T*S EENTRO = -0.00130886
eigenvalues EBANDS = -2458.93070959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41954538 eV
energy without entropy = -415.41823651 energy(sigma->0) = -415.41910909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11186
total energy-change (2. order) : 0.2056872E-02 (-0.3256417E-04)
number of electron 674.0000009 magnetization -0.1020272
augmentation part 200.1368524 magnetization -0.0510809
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.294476 electrons x Angstroem
Tr[quadrupol] -14405.634149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002537 eV
added-field ion interaction -19.167178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39022E-01 rms(broyden)= 0.39022E-01
rms(prec ) = 0.45999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1575
10.5990 10.5990 2.8060 2.8060 1.7080 1.7080 2.0838 1.4149 1.3344 1.3344
0.8958 0.8958 0.8032 0.8032 0.5722 0.5722 0.5668 0.5668 0.5780 0.1235
0.1235 0.4057 0.3490 0.3490 0.3130 0.3130 0.3759 0.3285 0.3285 0.2481
0.2481 0.1616 0.1767 0.1805 0.1894 0.1894 0.3016 0.2764 0.2666 0.2314
0.2434 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.48257736
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402934.85593799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.07994409
PAW double counting = 60915.53923903 -59293.69988684
entropy T*S EENTRO = -0.00135162
eigenvalues EBANDS = -2455.43251974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41748850 eV
energy without entropy = -415.41613689 energy(sigma->0) = -415.41703797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11610
total energy-change (2. order) : 0.2500403E-02 (-0.3521313E-04)
number of electron 674.0000009 magnetization -0.0647230
augmentation part 200.1321852 magnetization -0.0294184
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.307753 electrons x Angstroem
Tr[quadrupol] -14405.804607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002771 eV
added-field ion interaction -19.113141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34901E-01 rms(broyden)= 0.34901E-01
rms(prec ) = 0.41007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1839
11.3646 11.3646 2.9024 2.7431 1.7935 1.7935 1.9878 1.4718 1.3682 1.3682
0.8914 0.8914 0.8673 0.8673 0.5642 0.5642 0.5976 0.5976 0.5672 0.1902
0.1902 0.3267 0.3267 0.3826 0.3826 0.3789 0.3488 0.3488 0.3282 0.3282
0.1765 0.1765 0.1583 0.1755 0.1804 0.1911 0.1911 0.2989 0.2331 0.2455
0.2455 0.2713 0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.53638033
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402939.02726843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.07654070
PAW double counting = 60915.44592958 -59293.60635900
entropy T*S EENTRO = -0.00141076
eigenvalues EBANDS = -2451.30924772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41498810 eV
energy without entropy = -415.41357734 energy(sigma->0) = -415.41451785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11708
total energy-change (2. order) : 0.2182952E-02 (-0.3778348E-04)
number of electron 674.0000009 magnetization -0.0673760
augmentation part 200.1273590 magnetization -0.0437076
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.322523 electrons x Angstroem
Tr[quadrupol] -14405.938248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003043 eV
added-field ion interaction -20.030417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30212E-01 rms(broyden)= 0.30211E-01
rms(prec ) = 0.35364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1708
11.2924 11.2924 3.1133 2.5802 1.7319 1.7319 1.9873 1.4913 1.2260 1.2260
1.2773 0.8984 0.8862 0.8862 0.2876 0.2876 0.6515 0.6515 0.5439 0.5439
0.5662 0.4236 0.4236 0.3232 0.3232 0.3967 0.3569 0.3569 0.1404 0.3235
0.3235 0.3120 0.1696 0.1782 0.1782 0.1847 0.1847 0.1970 0.2895 0.2766
0.2632 0.2409 0.2460 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.61883223
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402943.27341634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.07081366
PAW double counting = 60915.12496421 -59293.28362697
entropy T*S EENTRO = -0.00146023
eigenvalues EBANDS = -2446.13935891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41280515 eV
energy without entropy = -415.41134492 energy(sigma->0) = -415.41231841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10295
total energy-change (2. order) : 0.1498087E-02 (-0.1847527E-04)
number of electron 674.0000009 magnetization -0.0479909
augmentation part 200.1245058 magnetization -0.0252530
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.332956 electrons x Angstroem
Tr[quadrupol] -14406.040507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003243 eV
added-field ion interaction -20.678385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27197E-01 rms(broyden)= 0.27196E-01
rms(prec ) = 0.31788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
10.6636 10.6636 2.8329 2.8329 1.9252 1.4910 1.2828 1.0314 1.0314 0.9535
0.6996 0.6996 0.3558 0.3558 0.7794 0.7203 0.7203 0.5870 0.4791 0.4791
0.3772 0.3772 0.4050 0.4050 0.1301 0.1660 0.1774 0.1774 0.1841 0.1931
0.2074 0.3307 0.3118 0.2984 0.2984 0.2820 0.2820 0.2627 0.2399 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.97066445
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402946.20852613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.06616680
PAW double counting = 60914.64083049 -59292.79813865
entropy T*S EENTRO = -0.00145960
eigenvalues EBANDS = -2442.55129162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41130706 eV
energy without entropy = -415.40984747 energy(sigma->0) = -415.41082053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10603
total energy-change (2. order) : 0.1532421E-02 (-0.2103183E-04)
number of electron 674.0000009 magnetization -0.0206290
augmentation part 200.1209428 magnetization -0.0022633
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.343619 electrons x Angstroem
Tr[quadrupol] -14406.141283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003454 eV
added-field ion interaction -21.340596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23831E-01 rms(broyden)= 0.23830E-01
rms(prec ) = 0.27698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1456
10.7362 10.7362 2.9547 2.9547 1.9114 1.5559 1.2834 1.0458 1.0458 0.9847
0.3976 0.3976 0.6965 0.6965 0.7851 0.7233 0.7233 0.5955 0.5464 0.5464
0.3788 0.3788 0.4065 0.4065 0.1304 0.3459 0.1632 0.1695 0.1768 0.1892
0.1852 0.2067 0.3315 0.3075 0.2947 0.2947 0.2325 0.2804 0.2717 0.2458
0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.30824182
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402949.30858284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.06195853
PAW double counting = 60914.54468044 -59292.70096142
entropy T*S EENTRO = -0.00138159
eigenvalues EBANDS = -2438.78417678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40977464 eV
energy without entropy = -415.40839305 energy(sigma->0) = -415.40931411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10239
total energy-change (2. order) : 0.1032251E-02 (-0.1808705E-04)
number of electron 674.0000009 magnetization -0.0358393
augmentation part 200.1192442 magnetization -0.0206013
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.353488 electrons x Angstroem
Tr[quadrupol] -14406.231391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003656 eV
added-field ion interaction -21.953502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22614E-01 rms(broyden)= 0.22613E-01
rms(prec ) = 0.26116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1460
10.7656 10.7656 2.8701 2.8701 1.9939 1.6922 1.2809 1.2809 1.2417 1.1107
0.8420 0.7122 0.7122 0.7116 0.7116 0.3364 0.3364 0.6201 0.6201 0.6083
0.4054 0.4054 0.4336 0.3997 0.1279 0.3557 0.1665 0.1768 0.1846 0.1846
0.1961 0.1961 0.3314 0.3200 0.2972 0.2972 0.2998 0.2803 0.2648 0.2333
0.2464 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.69513464
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402952.15924891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05811983
PAW double counting = 60914.50889495 -59292.66386778
entropy T*S EENTRO = -0.00070968
eigenvalues EBANDS = -2435.31751264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40874239 eV
energy without entropy = -415.40803271 energy(sigma->0) = -415.40850583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10729
total energy-change (2. order) : 0.1402083E-02 (-0.2522367E-04)
number of electron 674.0000009 magnetization -0.0441849
augmentation part 200.1252838 magnetization -0.0213264
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.365543 electrons x Angstroem
Tr[quadrupol] -14406.346699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003909 eV
added-field ion interaction -22.702212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28052E-01 rms(broyden)= 0.28037E-01
rms(prec ) = 0.32710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1251
10.7300 10.7300 2.5830 2.5830 2.0370 1.6782 1.4902 1.4902 1.2422 1.1256
0.8214 0.8214 0.8433 0.7049 0.7049 0.6384 0.6384 0.2557 0.2557 0.5916
0.4291 0.4291 0.4973 0.1283 0.3947 0.1674 0.1674 0.1782 0.1896 0.1896
0.2355 0.2355 0.3507 0.2975 0.2975 0.3318 0.3187 0.3014 0.2746 0.2394
0.2643 0.2496 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.94617108
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402955.51671527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05271318
PAW double counting = 60914.17052488 -59292.32352778
entropy T*S EENTRO = 0.00198641
eigenvalues EBANDS = -2431.20894000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40734031 eV
energy without entropy = -415.40932672 energy(sigma->0) = -415.40800244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7729
total energy-change (2. order) : 0.1142784E-02 (-0.4423358E-05)
number of electron 674.0000009 magnetization -0.0413201
augmentation part 200.1264243 magnetization -0.0261285
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.369949 electrons x Angstroem
Tr[quadrupol] -14406.389949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004004 eV
added-field ion interaction -22.975842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27883E-01 rms(broyden)= 0.27879E-01
rms(prec ) = 0.33009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1197
10.8481 10.8481 2.5718 2.5718 2.1021 1.7025 0.7581 1.3575 1.3575 1.2589
1.1094 0.8110 0.8110 0.8536 0.7168 0.7168 0.7141 0.7141 0.5855 0.4859
0.4859 0.1271 0.1271 0.4902 0.4037 0.1778 0.1778 0.1647 0.1776 0.1831
0.1918 0.2025 0.3507 0.3366 0.3318 0.2980 0.2980 0.3115 0.2234 0.2771
0.2771 0.2666 0.2451 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.67244614
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402956.77130462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05165638
PAW double counting = 60914.02334435 -59292.17552377
entropy T*S EENTRO = 0.00289754
eigenvalues EBANDS = -2429.68016074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40619752 eV
energy without entropy = -415.40909506 energy(sigma->0) = -415.40716337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6301
total energy-change (2. order) :-0.5002236E-03 (-0.1076409E-05)
number of electron 674.0000009 magnetization -0.0160260
augmentation part 200.1264224 magnetization 0.0046989
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.367278 electrons x Angstroem
Tr[quadrupol] -14406.360152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003946 eV
added-field ion interaction -22.809970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28445E-01 rms(broyden)= 0.28444E-01
rms(prec ) = 0.33413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8727
6.6375 4.6021 2.1842 1.5404 1.5404 1.8315 1.5767 1.3383 1.3383 0.3215
0.3215 0.9078 0.7008 0.7008 0.7789 0.7789 0.6982 0.6982 0.0244 0.5578
0.4824 0.4985 0.4985 0.1514 0.1743 0.1743 0.1855 0.2003 0.3578 0.3472
0.3251 0.3251 0.2209 0.3082 0.2387 0.2465 0.2760 0.2760 0.2656 0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.83837602
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402955.96218432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05248244
PAW double counting = 60914.09261190 -59292.24520277
entropy T*S EENTRO = 0.00243864
eigenvalues EBANDS = -2430.65566685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40669775 eV
energy without entropy = -415.40913639 energy(sigma->0) = -415.40751063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6507
total energy-change (2. order) : 0.5958475E-04 (-0.4455609E-06)
number of electron 674.0000009 magnetization -0.0148183
augmentation part 200.1260934 magnetization 0.0010061
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.366878 electrons x Angstroem
Tr[quadrupol] -14406.358562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003938 eV
added-field ion interaction -22.785115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28411E-01 rms(broyden)= 0.28411E-01
rms(prec ) = 0.33298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8607
6.6280 4.6223 2.2737 1.5354 1.5354 1.8508 1.6014 1.3486 1.3486 0.3238
0.3238 0.9067 0.7227 0.7227 0.7767 0.7767 0.6987 0.6987 0.0283 0.5629
0.5010 0.5010 0.4448 0.1692 0.1692 0.1817 0.1817 0.1851 0.1851 0.3553
0.3454 0.3322 0.3198 0.2242 0.3017 0.2463 0.2789 0.2789 0.2631 0.2631
0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.86323958
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402955.98253926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05300815
PAW double counting = 60914.21673199 -59292.36932787
entropy T*S EENTRO = 0.00236972
eigenvalues EBANDS = -2430.66056767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40663816 eV
energy without entropy = -415.40900789 energy(sigma->0) = -415.40742807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3469
total energy-change (2. order) :-0.5588190E-04 (-0.5723833E-07)
number of electron 674.0000009 magnetization -0.0142211
augmentation part 200.1259188 magnetization 0.0016986
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.366545 electrons x Angstroem
Tr[quadrupol] -14406.355754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003931 eV
added-field ion interaction -22.764446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28290E-01 rms(broyden)= 0.28290E-01
rms(prec ) = 0.33148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8604
6.5821 4.8399 2.2674 1.5512 1.5512 1.8592 1.6004 1.3501 1.3501 0.5171
0.9184 0.7756 0.7756 0.8062 0.7586 0.6948 0.6948 0.6002 0.3884 0.3884
0.5020 0.5020 0.0500 0.0959 0.3865 0.3465 0.3379 0.3379 0.1570 0.1736
0.1736 0.1856 0.1974 0.3171 0.2297 0.2297 0.2459 0.2941 0.2883 0.2653
0.2753 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.88391583
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402955.90327605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05323316
PAW double counting = 60914.25027825 -59292.40322683
entropy T*S EENTRO = 0.00227944
eigenvalues EBANDS = -2430.76034505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40669404 eV
energy without entropy = -415.40897349 energy(sigma->0) = -415.40745386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4783
total energy-change (2. order) :-0.3077445E-03 (-0.3268070E-06)
number of electron 674.0000009 magnetization -0.0154833
augmentation part 200.1250573 magnetization 0.0009854
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.365097 electrons x Angstroem
Tr[quadrupol] -14406.340513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003900 eV
added-field ion interaction -22.674496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27508E-01 rms(broyden)= 0.27507E-01
rms(prec ) = 0.32170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8989
6.2718 5.4471 2.5831 1.5305 1.5998 1.5998 1.8259 1.5577 1.4526 1.2040
0.9575 0.9575 0.9470 0.8006 0.8006 0.6840 0.6840 0.5281 0.5281 0.5629
0.4998 0.4998 0.0776 0.1034 0.3905 0.1632 0.1743 0.1743 0.1845 0.1752
0.2041 0.3393 0.3393 0.3174 0.3174 0.3246 0.2925 0.2925 0.2701 0.2658
0.2402 0.2402 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.97389706
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402955.47612372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05363204
PAW double counting = 60914.29693245 -59292.45017413
entropy T*S EENTRO = 0.00190216
eigenvalues EBANDS = -2431.27751485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40700179 eV
energy without entropy = -415.40890395 energy(sigma->0) = -415.40763584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7437
total energy-change (2. order) :-0.8396812E-03 (-0.3665015E-05)
number of electron 674.0000009 magnetization -0.0094249
augmentation part 200.1224089 magnetization 0.0030381
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.361549 electrons x Angstroem
Tr[quadrupol] -14406.300370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003824 eV
added-field ion interaction -22.454122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23800E-01 rms(broyden)= 0.23797E-01
rms(prec ) = 0.27944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8965
5.9706 5.8728 2.5896 1.6650 1.8413 1.1627 1.1627 1.5540 1.4435 1.2662
1.2662 1.1016 0.9356 0.8369 0.8369 0.7217 0.7217 0.7093 0.7093 0.5520
0.5067 0.5067 0.1240 0.1240 0.4003 0.2967 0.2967 0.1558 0.1726 0.1726
0.1796 0.1829 0.1956 0.3659 0.3379 0.3379 0.3232 0.2971 0.2870 0.2334
0.2466 0.2515 0.2640 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.19434652
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402954.36266693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05386176
PAW double counting = 60914.42196421 -59292.57588032
entropy T*S EENTRO = 0.00084985
eigenvalues EBANDS = -2432.61076376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40784147 eV
energy without entropy = -415.40869133 energy(sigma->0) = -415.40812476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8571
total energy-change (2. order) :-0.1276350E-02 (-0.8422940E-05)
number of electron 674.0000009 magnetization 0.0049398
augmentation part 200.1192683 magnetization 0.0107898
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.354193 electrons x Angstroem
Tr[quadrupol] -14406.229369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003670 eV
added-field ion interaction -21.997311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19953E-01 rms(broyden)= 0.19943E-01
rms(prec ) = 0.23551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8601
5.0885 3.5963 3.0086 1.3914 1.9989 1.9989 1.6793 1.3491 0.7899 0.7899
1.0869 1.0869 0.9262 0.8647 0.7210 0.7210 0.6402 0.6402 0.0997 0.0997
0.4843 0.4829 0.3779 0.3779 0.1718 0.1761 0.1790 0.1959 0.3404 0.3404
0.2198 0.3126 0.3015 0.2709 0.2709 0.2866 0.2461 0.2461 0.2740 0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.65131111
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402952.31396112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05572291
PAW double counting = 60914.75456692 -59292.91025488
entropy T*S EENTRO = -0.00077305
eigenvalues EBANDS = -2435.11617692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40911782 eV
energy without entropy = -415.40834477 energy(sigma->0) = -415.40886014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9719
total energy-change (2. order) :-0.1772412E-02 (-0.1685307E-04)
number of electron 674.0000009 magnetization 0.0061777
augmentation part 200.1210278 magnetization 0.0069875
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.343556 electrons x Angstroem
Tr[quadrupol] -14406.133606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003453 eV
added-field ion interaction -21.336647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21684E-01 rms(broyden)= 0.21683E-01
rms(prec ) = 0.25729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8978
4.7394 4.7394 2.5955 2.9586 1.9992 1.9992 1.6761 1.4056 1.0888 1.0888
0.8239 0.8239 0.9292 0.8720 0.7361 0.7361 0.6715 0.6715 0.5385 0.0856
0.0856 0.4624 0.3715 0.3715 0.1709 0.1839 0.1839 0.1771 0.3548 0.3435
0.2146 0.3180 0.2276 0.2769 0.2769 0.2419 0.2468 0.2948 0.2852 0.2735
0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.31219274
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402949.50654031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05951507
PAW double counting = 60915.09800848 -59293.25544355
entropy T*S EENTRO = -0.00142141
eigenvalues EBANDS = -2438.58764845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41089023 eV
energy without entropy = -415.40946883 energy(sigma->0) = -415.41041643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10512
total energy-change (2. order) :-0.2212972E-02 (-0.2429834E-04)
number of electron 674.0000009 magnetization 0.0056052
augmentation part 200.1253611 magnetization 0.0062719
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.330457 electrons x Angstroem
Tr[quadrupol] -14406.007523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003195 eV
added-field ion interaction -20.523175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25597E-01 rms(broyden)= 0.25596E-01
rms(prec ) = 0.30441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8878
5.1942 5.1942 2.9608 2.0427 2.0427 0.9412 1.6838 1.1397 1.1397 1.4147
1.0787 1.0787 0.2532 0.9465 0.8719 0.7340 0.7340 0.6685 0.6685 0.5497
0.0998 0.0998 0.4681 0.4074 0.4074 0.1726 0.1759 0.1799 0.1799 0.3556
0.3556 0.3257 0.3257 0.3089 0.2380 0.2380 0.2470 0.2545 0.2889 0.2767
0.2767 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.12592256
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402945.83049862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.06256114
PAW double counting = 60915.52350147 -59293.68290782
entropy T*S EENTRO = -0.00146911
eigenvalues EBANDS = -2443.08066002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41310321 eV
energy without entropy = -415.41163409 energy(sigma->0) = -415.41261350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9277
total energy-change (2. order) : 0.2073552E-02 (-0.1851344E-04)
number of electron 674.0000009 magnetization 0.0064960
augmentation part 200.1212359 magnetization 0.0071306
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.343236 electrons x Angstroem
Tr[quadrupol] -14406.130159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003447 eV
added-field ion interaction -21.316817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21725E-01 rms(broyden)= 0.21725E-01
rms(prec ) = 0.25796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9821
6.7201 5.0247 3.3090 2.9367 2.4216 2.4216 1.7169 1.7169 1.3679 1.0803
1.0803 0.9078 0.8708 0.8708 0.4505 0.4505 0.7312 0.6579 0.6579 0.5909
0.0867 0.0867 0.4675 0.4432 0.4259 0.1724 0.1820 0.1771 0.1750 0.3563
0.3563 0.3337 0.3242 0.3085 0.3085 0.2342 0.2342 0.2883 0.2686 0.2686
0.2493 0.2493 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.33202893
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402949.40691476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05919973
PAW double counting = 60915.14137080 -59293.29888365
entropy T*S EENTRO = -0.00142876
eigenvalues EBANDS = -2438.70684916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41102965 eV
energy without entropy = -415.40960090 energy(sigma->0) = -415.41055340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12303
total energy-change (2. order) : 0.2950135E-02 (-0.5726083E-04)
number of electron 674.0000009 magnetization 0.0055710
augmentation part 200.1242740 magnetization 0.0094846
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.364014 electrons x Angstroem
Tr[quadrupol] -14406.330492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003877 eV
added-field ion interaction -22.607232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25133E-01 rms(broyden)= 0.25119E-01
rms(prec ) = 0.29803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0573
9.3398 6.1035 3.2800 2.8902 2.6549 2.6549 1.6808 1.6808 1.3396 1.0755
1.0755 0.9477 0.9477 0.8813 0.7310 0.6577 0.6577 0.4591 0.4591 0.5837
0.0685 0.0685 0.4625 0.4405 0.4184 0.3458 0.3458 0.3500 0.3500 0.1773
0.1773 0.1736 0.1748 0.2065 0.2065 0.3099 0.3018 0.3018 0.2751 0.2697
0.2478 0.2478 0.2543 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.04118432
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402955.24412963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05420007
PAW double counting = 60914.62738969 -59292.78207198
entropy T*S EENTRO = 0.00150110
eigenvalues EBANDS = -2431.57660028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40807952 eV
energy without entropy = -415.40958062 energy(sigma->0) = -415.40857988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10750
total energy-change (2. order) : 0.2591036E-02 (-0.2537380E-04)
number of electron 674.0000009 magnetization 0.0044671
augmentation part 200.1105107 magnetization -0.0140118
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.377287 electrons x Angstroem
Tr[quadrupol] -14406.458386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004164 eV
added-field ion interaction -23.431553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12740E-01 rms(broyden)= 0.12684E-01
rms(prec ) = 0.14637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9840
6.2458 4.9361 3.4857 3.4857 2.4978 2.4978 1.4880 1.4880 1.1063 0.9798
0.9798 0.9104 0.7947 0.6872 0.6872 0.3697 0.3697 0.0517 0.4742 0.4742
0.4126 0.4126 0.1207 0.1207 0.4011 0.1692 0.1826 0.1760 0.2110 0.2110
0.3439 0.3304 0.3304 0.2457 0.2569 0.2569 0.2685 0.2870 0.3106 0.3039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.21657543
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402958.97026363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05128039
PAW double counting = 60914.25887909 -59292.41191038
entropy T*S EENTRO = 0.00217260
eigenvalues EBANDS = -2427.02266918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40548848 eV
energy without entropy = -415.40766108 energy(sigma->0) = -415.40621268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8683
total energy-change (2. order) :-0.1144426E-02 (-0.7921059E-05)
number of electron 674.0000009 magnetization 0.0065800
augmentation part 200.0418953 magnetization -0.0389322
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.384022 electrons x Angstroem
Tr[quadrupol] -14406.524023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004314 eV
added-field ion interaction -23.849819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61032E-01 rms(broyden)= 0.60677E-01
rms(prec ) = 0.71100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0096
5.7291 5.7291 4.1169 4.1169 2.4464 2.4464 1.5021 1.5021 1.1155 1.0118
1.0118 0.8879 0.7958 0.6026 0.6026 0.6568 0.6568 0.0614 0.0614 0.0492
0.5518 0.4833 0.1419 0.3956 0.3956 0.3494 0.3494 0.1812 0.1771 0.1771
0.3566 0.2044 0.2363 0.2493 0.2659 0.2659 0.2692 0.2915 0.3224 0.3163
0.3107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.79815950
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402960.84244975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.04933427
PAW double counting = 60914.07294611 -59292.22478042
entropy T*S EENTRO = -0.00227113
eigenvalues EBANDS = -2424.72801871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40663291 eV
energy without entropy = -415.40436178 energy(sigma->0) = -415.40587587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12385
total energy-change (2. order) :-0.1605758E-02 (-0.7856347E-04)
number of electron 674.0000009 magnetization 0.0088924
augmentation part 200.1205812 magnetization 0.0113379
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.359169 electrons x Angstroem
Tr[quadrupol] -14406.288982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003774 eV
added-field ion interaction -22.306320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21737E-01 rms(broyden)= 0.20972E-01
rms(prec ) = 0.24872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0314
5.5757 5.5757 4.9621 4.9621 2.3259 2.3259 1.5095 1.5095 1.1028 1.1028
1.0751 0.9000 0.7667 0.7667 0.7996 0.6345 0.6345 0.0596 0.0596 0.0586
0.4886 0.4886 0.4167 0.4167 0.3469 0.3469 0.1639 0.1749 0.1842 0.1842
0.1804 0.3746 0.3530 0.2358 0.3077 0.3077 0.3003 0.2925 0.2491 0.2648
0.2648 0.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.34219807
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402953.90376012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05519787
PAW double counting = 60914.89698743 -59293.05230769
entropy T*S EENTRO = 0.00008048
eigenvalues EBANDS = -2433.21708191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40823867 eV
energy without entropy = -415.40831915 energy(sigma->0) = -415.40826550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8083
total energy-change (2. order) : 0.1573566E-03 (-0.1153698E-04)
number of electron 674.0000009 magnetization 0.0074813
augmentation part 200.1258562 magnetization 0.0082881
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.366269 electrons x Angstroem
Tr[quadrupol] -14406.296012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003925 eV
added-field ion interaction -23.840067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26483E-01 rms(broyden)= 0.26422E-01
rms(prec ) = 0.31322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0424
5.4645 5.4645 5.4141 5.4141 2.2431 2.2431 1.6194 1.6194 1.1089 1.1089
1.0785 0.9555 0.8659 0.8659 0.8033 0.7129 0.6776 0.4684 0.4684 0.4971
0.0562 0.0562 0.0608 0.4026 0.4026 0.3469 0.3469 0.1666 0.1748 0.1803
0.1803 0.1929 0.3537 0.3152 0.3152 0.3166 0.2371 0.2867 0.2856 0.2492
0.2653 0.2653 0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.80830076
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402955.86936943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05329596
PAW double counting = 60914.79029288 -59292.94482732
entropy T*S EENTRO = 0.00200295
eigenvalues EBANDS = -2429.71822431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40808131 eV
energy without entropy = -415.41008426 energy(sigma->0) = -415.40874896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9299
total energy-change (2. order) : 0.2338614E-02 (-0.1498520E-04)
number of electron 674.0000009 magnetization 0.0070408
augmentation part 200.1175281 magnetization -0.0023903
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.376853 electrons x Angstroem
Tr[quadrupol] -14406.397403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004155 eV
added-field ion interaction -24.529001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18229E-01 rms(broyden)= 0.18224E-01
rms(prec ) = 0.21570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0407
5.7748 5.7748 5.2563 5.2563 2.2568 2.2568 1.6608 1.6608 1.1253 1.1253
1.1067 1.0021 0.8553 0.8553 0.7943 0.7943 0.6290 0.5314 0.5314 0.0219
0.5153 0.0633 0.1412 0.1412 0.4167 0.4167 0.3250 0.3250 0.1716 0.1772
0.1792 0.1840 0.3531 0.3320 0.3320 0.3226 0.2300 0.2925 0.2925 0.2688
0.2688 0.2498 0.2606 0.2606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.11913631
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402958.83072356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05077961
PAW double counting = 60914.47191068 -59292.62480725
entropy T*S EENTRO = 0.00270543
eigenvalues EBANDS = -2426.06519111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40574270 eV
energy without entropy = -415.40844813 energy(sigma->0) = -415.40664451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6399
total energy-change (2. order) : 0.1015803E-03 (-0.1194671E-05)
number of electron 674.0000009 magnetization 0.0066807
augmentation part 200.1054647 magnetization -0.0092281
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.378939 electrons x Angstroem
Tr[quadrupol] -14406.417152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004201 eV
added-field ion interaction -24.664743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79901E-02 rms(broyden)= 0.79045E-02
rms(prec ) = 0.87744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0113
6.5212 5.3279 5.3279 3.0734 2.1304 2.1304 1.5052 1.3105 1.0836 1.0579
0.9738 0.6365 0.6365 0.7475 0.6998 0.6998 0.6667 0.0213 0.0794 0.0794
0.4591 0.3950 0.3950 0.3857 0.3857 0.2726 0.2726 0.1826 0.1774 0.1736
0.1720 0.3245 0.3140 0.2394 0.2418 0.2861 0.2562 0.2657 0.2715 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.98334823
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402959.40827464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05022711
PAW double counting = 60914.41490313 -59292.56725523
entropy T*S EENTRO = 0.00176031
eigenvalues EBANDS = -2425.35079723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40564112 eV
energy without entropy = -415.40740142 energy(sigma->0) = -415.40622789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6797
total energy-change (2. order) :-0.9509081E-03 (-0.3301844E-05)
number of electron 674.0000009 magnetization 0.0069961
augmentation part 200.1272643 magnetization 0.0045268
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.373669 electrons x Angstroem
Tr[quadrupol] -14406.367993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004085 eV
added-field ion interaction -24.321763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27864E-01 rms(broyden)= 0.27809E-01
rms(prec ) = 0.33032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9720
6.9152 4.2167 4.2167 3.0406 2.2357 1.8283 1.8283 1.4174 1.0880 1.0682
0.9142 0.9142 0.9641 0.7074 0.7074 0.7428 0.6803 0.6116 0.0488 0.0488
0.0454 0.4768 0.3946 0.3843 0.3843 0.2878 0.2878 0.1693 0.1731 0.1804
0.1856 0.1925 0.3231 0.3231 0.2345 0.2550 0.2550 0.2862 0.2666 0.2766
0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.32644492
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402957.93712370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05152135
PAW double counting = 60914.58522975 -59292.73799702
entropy T*S EENTRO = 0.00337163
eigenvalues EBANDS = -2427.16848615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40659202 eV
energy without entropy = -415.40996365 energy(sigma->0) = -415.40771590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8553
total energy-change (2. order) : 0.6023138E-03 (-0.1076513E-04)
number of electron 674.0000009 magnetization 0.0092352
augmentation part 200.0622671 magnetization -0.0238116
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.383760 electrons x Angstroem
Tr[quadrupol] -14406.404476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004309 eV
added-field ion interaction -26.123528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40010E-01 rms(broyden)= 0.39610E-01
rms(prec ) = 0.46424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9753
7.0407 4.2143 4.2143 3.1583 2.5761 1.7695 1.6880 1.6028 1.1025 1.0725
0.9611 0.9611 0.9559 0.7420 0.7420 0.7409 0.6799 0.6138 0.0489 0.0489
0.0409 0.4775 0.3851 0.3851 0.3777 0.3704 0.2989 0.2989 0.1680 0.1690
0.1814 0.1814 0.1957 0.3379 0.3219 0.2355 0.2559 0.2559 0.2868 0.2762
0.2762 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.52445627
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402960.67028963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.04921429
PAW double counting = 60914.29641712 -59292.44761756
entropy T*S EENTRO = -0.00118487
eigenvalues EBANDS = -2422.62743253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40598971 eV
energy without entropy = -415.40480485 energy(sigma->0) = -415.40559476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9696
total energy-change (2. order) :-0.1055818E-02 (-0.2531230E-04)
number of electron 674.0000009 magnetization 0.0085096
augmentation part 200.1287047 magnetization 0.0092373
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.370601 electrons x Angstroem
Tr[quadrupol] -14406.284383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004018 eV
added-field ion interaction -25.227763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29603E-01 rms(broyden)= 0.29190E-01
rms(prec ) = 0.34640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0038
6.8545 4.6838 4.6838 3.6704 2.6871 1.9391 1.7124 1.7124 1.3253 1.0763
1.0148 0.9875 0.8684 0.7398 0.7398 0.7016 0.6591 0.6496 0.0469 0.0469
0.0403 0.4661 0.3990 0.3990 0.3781 0.3781 0.3198 0.3198 0.3396 0.1673
0.1688 0.1813 0.1813 0.1888 0.3243 0.2932 0.2775 0.2775 0.2388 0.2497
0.2497 0.2544 0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.42051181
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402957.06430983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05236087
PAW double counting = 60914.73486480 -59292.88762449
entropy T*S EENTRO = 0.00301358
eigenvalues EBANDS = -2427.13630946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40704553 eV
energy without entropy = -415.41005911 energy(sigma->0) = -415.40805005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7933
total energy-change (2. order) : 0.1204879E-02 (-0.1135654E-04)
number of electron 674.0000009 magnetization 0.0086950
augmentation part 200.1130727 magnetization -0.0040448
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.378450 electrons x Angstroem
Tr[quadrupol] -14406.357322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004190 eV
added-field ion interaction -25.762116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14060E-01 rms(broyden)= 0.14053E-01
rms(prec ) = 0.16501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9867
6.8607 4.4609 4.4609 3.6745 2.7167 2.1252 1.6623 1.3982 1.3982 1.1172
1.0151 0.9796 0.9796 0.7205 0.7205 0.0653 0.0653 0.7407 0.6673 0.6673
0.6518 0.0304 0.5084 0.4766 0.3752 0.3752 0.3588 0.1659 0.1672 0.1817
0.1817 0.3245 0.3199 0.2824 0.2824 0.2052 0.2052 0.2833 0.2833 0.2313
0.2683 0.2559 0.2559 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.88598682
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402959.24194506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05031436
PAW double counting = 60914.49716577 -59292.64887775
entropy T*S EENTRO = 0.00234598
eigenvalues EBANDS = -2424.42127798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40584065 eV
energy without entropy = -415.40818663 energy(sigma->0) = -415.40662264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5864
total energy-change (2. order) :-0.3846543E-03 (-0.6763120E-06)
number of electron 674.0000009 magnetization 0.0103082
augmentation part 200.1234241 magnetization 0.0030331
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.376176 electrons x Angstroem
Tr[quadrupol] -14406.336863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004140 eV
added-field ion interaction -25.607332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23954E-01 rms(broyden)= 0.23938E-01
rms(prec ) = 0.28415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9005
4.0910 4.0910 4.5464 3.6035 2.2379 1.4544 1.3134 1.3134 1.2722 1.0441
0.9428 0.9428 0.7194 0.7194 0.5806 0.5806 0.5622 0.3501 0.3501 0.0036
0.1381 0.1381 0.4659 0.3901 0.3901 0.3552 0.3552 0.1661 0.1703 0.1861
0.1861 0.1833 0.3177 0.2441 0.2829 0.2736 0.2736 0.2661 0.2620 0.2585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.04082070
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402958.60154486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05099440
PAW double counting = 60914.55855624 -59292.71025904
entropy T*S EENTRO = 0.00314174
eigenvalues EBANDS = -2425.21838169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40622530 eV
energy without entropy = -415.40936705 energy(sigma->0) = -415.40727255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5610
total energy-change (2. order) : 0.1850629E-03 (-0.3689818E-06)
number of electron 674.0000009 magnetization 0.0109551
augmentation part 200.1241136 magnetization 0.0033438
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.376026 electrons x Angstroem
Tr[quadrupol] -14406.336668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004137 eV
added-field ion interaction -25.597106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24628E-01 rms(broyden)= 0.24626E-01
rms(prec ) = 0.29240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8812
4.5510 4.0184 4.0184 3.6084 2.2519 1.5622 1.2343 1.2343 1.2726 1.0444
0.9591 0.9591 0.7179 0.7179 0.2330 0.2330 0.6078 0.6078 0.0047 0.5746
0.4606 0.3120 0.3120 0.1116 0.4070 0.3677 0.1661 0.1717 0.1871 0.1871
0.1858 0.3356 0.3356 0.3165 0.2464 0.2464 0.2876 0.2748 0.2748 0.2659
0.2659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.05105028
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402958.56383100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05134673
PAW double counting = 60914.55127025 -59292.70284762
entropy T*S EENTRO = 0.00317599
eigenvalues EBANDS = -2425.26665208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40604024 eV
energy without entropy = -415.40921623 energy(sigma->0) = -415.40709890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3537
total energy-change (2. order) : 0.8916603E-04 (-0.7144633E-07)
number of electron 674.0000009 magnetization 0.0121099
augmentation part 200.1234723 magnetization 0.0030018
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.376301 electrons x Angstroem
Tr[quadrupol] -14406.339306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004143 eV
added-field ion interaction -25.615785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23997E-01 rms(broyden)= 0.23997E-01
rms(prec ) = 0.28487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8749
4.5503 3.8599 3.8599 3.6232 2.3083 1.5643 0.6796 1.2688 1.2688 1.2542
1.0312 0.9594 0.9594 0.7222 0.7222 0.6585 0.6585 0.0964 0.0964 0.0018
0.5616 0.4040 0.4040 0.4561 0.4117 0.3677 0.1659 0.1703 0.1854 0.1854
0.1824 0.3376 0.3376 0.2127 0.3200 0.2490 0.2751 0.2751 0.2890 0.2837
0.2644 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.03236535
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402958.63083766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05135994
PAW double counting = 60914.54597528 -59292.69746564
entropy T*S EENTRO = 0.00312463
eigenvalues EBANDS = -2425.18092017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40595108 eV
energy without entropy = -415.40907570 energy(sigma->0) = -415.40699262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4453
total energy-change (2. order) : 0.1673166E-03 (-0.3229711E-06)
number of electron 674.0000009 magnetization 0.0144885
augmentation part 200.1190857 magnetization -0.0019663
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.377634 electrons x Angstroem
Tr[quadrupol] -14406.352140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004172 eV
added-field ion interaction -25.706517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19926E-01 rms(broyden)= 0.19920E-01
rms(prec ) = 0.23527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8786
3.8349 3.8349 4.5374 3.6079 2.3845 1.5148 1.3873 1.3873 1.2549 0.5404
0.5404 1.1049 1.0252 0.9741 0.7124 0.7124 0.6554 0.6554 0.5333 0.5333
0.5788 0.0083 0.0375 0.4304 0.4304 0.3638 0.3445 0.3445 0.1420 0.2150
0.2150 0.1654 0.1729 0.1814 0.1854 0.3177 0.2909 0.2909 0.2759 0.2759
0.2665 0.2665 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.94160301
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402958.98562221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05117077
PAW double counting = 60914.51155817 -59292.66277417
entropy T*S EENTRO = 0.00279417
eigenvalues EBANDS = -2424.73496070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40578376 eV
energy without entropy = -415.40857793 energy(sigma->0) = -415.40671515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5491
total energy-change (2. order) :-0.4478097E-03 (-0.9798534E-06)
number of electron 674.0000009 magnetization 0.0171223
augmentation part 200.1248347 magnetization 0.0082086
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.375614 electrons x Angstroem
Tr[quadrupol] -14406.333929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004128 eV
added-field ion interaction -25.569043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25324E-01 rms(broyden)= 0.25320E-01
rms(prec ) = 0.30069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9061
4.3396 4.3396 4.1732 4.0438 2.3932 1.4812 1.4812 1.3465 1.3465 1.0951
1.0951 1.0249 1.0085 0.9656 0.7170 0.7170 0.6487 0.6487 0.3656 0.3656
0.0298 0.0298 0.5213 0.4310 0.4310 0.1318 0.1636 0.1895 0.1895 0.1729
0.1789 0.1789 0.3652 0.3405 0.3405 0.3383 0.3383 0.2963 0.2508 0.2838
0.2574 0.2731 0.2731 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.07912223
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402958.39972177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05175245
PAW double counting = 60914.56978978 -59292.72114962
entropy T*S EENTRO = 0.00311676
eigenvalues EBANDS = -2425.45958861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40623157 eV
energy without entropy = -415.40934833 energy(sigma->0) = -415.40727049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5655
total energy-change (2. order) : 0.3256714E-03 (-0.7548918E-06)
number of electron 674.0000009 magnetization 0.0186596
augmentation part 200.1202549 magnetization -0.0005264
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.377249 electrons x Angstroem
Tr[quadrupol] -14406.350925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004164 eV
added-field ion interaction -25.680350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20941E-01 rms(broyden)= 0.20936E-01
rms(prec ) = 0.24809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8904
4.0923 4.0923 3.9059 3.0608 1.8037 1.8037 1.7083 1.4688 0.7340 0.7340
1.0857 0.9979 0.8758 0.8758 0.7974 0.7643 0.6603 0.6118 0.0054 0.1503
0.1503 0.4484 0.4047 0.4047 0.4014 0.1439 0.2123 0.2123 0.1860 0.1860
0.1669 0.1733 0.3329 0.3028 0.3028 0.2829 0.2829 0.2562 0.2632 0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.96777906
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402958.84444812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05167269
PAW double counting = 60914.53074947 -59292.68176751
entropy T*S EENTRO = 0.00278663
eigenvalues EBANDS = -2424.90312531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40590590 eV
energy without entropy = -415.40869252 energy(sigma->0) = -415.40683477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4835
total energy-change (2. order) :-0.7471575E-04 (-0.3343379E-06)
number of electron 674.0000009 magnetization 0.0196849
augmentation part 200.1193253 magnetization -0.0017943
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.377309 electrons x Angstroem
Tr[quadrupol] -14406.352360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004165 eV
added-field ion interaction -25.684427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20067E-01 rms(broyden)= 0.20066E-01
rms(prec ) = 0.23752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8874
4.1738 4.1738 3.8008 3.0381 1.7929 1.7929 1.7414 0.8632 0.8632 1.4667
1.0865 0.9960 0.9293 0.9293 0.8227 0.6829 0.6829 0.6364 0.0044 0.1358
0.1358 0.4490 0.4078 0.4078 0.1617 0.1823 0.1823 0.1739 0.1739 0.1943
0.3748 0.3652 0.3331 0.3145 0.3145 0.2313 0.2880 0.2880 0.2672 0.2672
0.2585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.96370053
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402958.86271840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05152100
PAW double counting = 60914.51941961 -59292.67019238
entropy T*S EENTRO = 0.00268567
eigenvalues EBANDS = -2424.88084385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40598061 eV
energy without entropy = -415.40866629 energy(sigma->0) = -415.40687584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4441
total energy-change (2. order) :-0.2183240E-04 (-0.2641008E-06)
number of electron 674.0000009 magnetization 0.0212215
augmentation part 200.1164176 magnetization -0.0069143
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.377902 electrons x Angstroem
Tr[quadrupol] -14406.357140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004178 eV
added-field ion interaction -25.724808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17772E-01 rms(broyden)= 0.17767E-01
rms(prec ) = 0.20794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8955
4.5792 4.5792 3.6334 2.9792 1.8011 1.8011 1.8215 0.9024 0.9024 1.3944
1.1071 0.9740 0.9740 1.0112 0.8273 0.1454 0.1454 0.7092 0.7092 0.6379
0.0014 0.4585 0.4333 0.1550 0.1741 0.1741 0.1708 0.1904 0.1747 0.3949
0.3589 0.3589 0.3573 0.2985 0.2985 0.3278 0.2526 0.2674 0.2674 0.2898
0.2898 0.2805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.92330634
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402959.00141921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05135627
PAW double counting = 60914.49083613 -59292.64150816
entropy T*S EENTRO = 0.00246092
eigenvalues EBANDS = -2424.70148193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40600245 eV
energy without entropy = -415.40846336 energy(sigma->0) = -415.40682275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5625
total energy-change (2. order) :-0.3569902E-03 (-0.8196846E-06)
number of electron 674.0000009 magnetization 0.0261906
augmentation part 200.1217740 magnetization 0.0125255
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.375832 electrons x Angstroem
Tr[quadrupol] -14406.337774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004132 eV
added-field ion interaction -25.583893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22198E-01 rms(broyden)= 0.22189E-01
rms(prec ) = 0.26363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9329
4.6328 4.6328 3.9019 3.1206 1.2384 1.2384 1.9579 1.9579 1.8193 1.4429
1.3784 1.1555 1.0755 0.9323 0.8258 0.6325 0.6325 0.6456 0.0179 0.0378
0.4863 0.4863 0.4909 0.1890 0.1890 0.3815 0.3815 0.3642 0.3642 0.1799
0.1799 0.1776 0.1686 0.1702 0.3474 0.3217 0.3217 0.2485 0.2845 0.2845
0.2852 0.2674 0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.06426720
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402958.41121516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05178230
PAW double counting = 60914.53796672 -59292.68886174
entropy T*S EENTRO = 0.00267386
eigenvalues EBANDS = -2425.43341981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40635944 eV
energy without entropy = -415.40903329 energy(sigma->0) = -415.40725072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6521
total energy-change (2. order) : 0.1673290E-03 (-0.2525532E-05)
number of electron 674.0000009 magnetization 0.0277588
augmentation part 200.1136821 magnetization -0.0037961
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.377227 electrons x Angstroem
Tr[quadrupol] -14406.407409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004163 eV
added-field ion interaction -24.553348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14733E-01 rms(broyden)= 0.14706E-01
rms(prec ) = 0.17266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9418
4.5809 4.5809 4.2327 2.7279 2.7279 1.4266 1.4266 1.9137 1.5424 1.5424
1.4117 1.1248 1.0897 0.9320 0.8853 0.6675 0.6675 0.6764 0.5894 0.5894
0.0271 0.0271 0.4545 0.1766 0.1766 0.3906 0.3906 0.3712 0.3712 0.1689
0.1702 0.1806 0.1806 0.1802 0.3170 0.3170 0.2966 0.2966 0.2701 0.2701
0.2492 0.2870 0.2656 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.09478189
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402958.79443594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05151296
PAW double counting = 60914.52106537 -59292.67144657
entropy T*S EENTRO = 0.00200103
eigenvalues EBANDS = -2426.08011806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40619211 eV
energy without entropy = -415.40819314 energy(sigma->0) = -415.40685912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6119
total energy-change (2. order) :-0.2778993E-03 (-0.1214766E-05)
number of electron 674.0000009 magnetization 0.0297002
augmentation part 200.1075017 magnetization -0.0153478
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.377815 electrons x Angstroem
Tr[quadrupol] -14406.468815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004176 eV
added-field ion interaction -23.464375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11853E-01 rms(broyden)= 0.11814E-01
rms(prec ) = 0.12842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9462
3.8684 3.9931 3.9931 3.8325 2.6221 2.1406 1.8219 1.4326 1.4326 1.0534
1.0534 1.0932 0.9233 0.2636 0.7277 0.6316 0.6316 0.0236 0.0236 0.4600
0.4600 0.3861 0.3861 0.3950 0.3950 0.2145 0.2145 0.1708 0.1708 0.1913
0.1792 0.3531 0.3430 0.3170 0.3170 0.2400 0.2910 0.2757 0.2628 0.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.18374150
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402958.93872498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05117773
PAW double counting = 60914.50265611 -59292.65294367
entropy T*S EENTRO = 0.00151339
eigenvalues EBANDS = -2427.02433729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40647001 eV
energy without entropy = -415.40798339 energy(sigma->0) = -415.40697447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6661
total energy-change (2. order) :-0.3929698E-03 (-0.2311562E-05)
number of electron 674.0000009 magnetization 0.0312410
augmentation part 200.1169333 magnetization 0.0175921
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.374548 electrons x Angstroem
Tr[quadrupol] -14406.494929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004104 eV
added-field ion interaction -22.143917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18054E-01 rms(broyden)= 0.18008E-01
rms(prec ) = 0.21146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9600
4.2675 3.9080 3.9080 3.8874 2.6258 2.0767 2.0767 1.5990 1.5990 1.3853
1.0816 1.0816 0.2581 0.8596 0.7557 0.6263 0.6263 0.0229 0.0229 0.4779
0.4779 0.3788 0.3788 0.4182 0.4182 0.4264 0.1998 0.1998 0.1678 0.1695
0.1792 0.1932 0.3577 0.3191 0.3191 0.2903 0.2903 0.2393 0.2608 0.2608
0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.50427186
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402958.03092218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05183220
PAW double counting = 60914.59948873 -59292.75022886
entropy T*S EENTRO = 0.00176162
eigenvalues EBANDS = -2429.25351355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40686298 eV
energy without entropy = -415.40862459 energy(sigma->0) = -415.40745018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6923
total energy-change (2. order) : 0.2156676E-03 (-0.3260840E-05)
number of electron 674.0000009 magnetization 0.0348250
augmentation part 200.0988650 magnetization -0.0267383
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.378157 electrons x Angstroem
Tr[quadrupol] -14406.585743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004184 eV
added-field ion interaction -21.229040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13862E-01 rms(broyden)= 0.13679E-01
rms(prec ) = 0.13695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9811
5.6693 3.7475 3.7475 3.8146 3.0214 2.0779 2.0779 1.5843 1.5843 1.4357
1.0727 1.0727 0.8693 0.1784 0.7033 0.7033 0.5245 0.5245 0.5882 0.0232
0.0232 0.4861 0.4861 0.4154 0.4154 0.1834 0.1834 0.1536 0.1719 0.1789
0.1956 0.3411 0.3411 0.3537 0.3185 0.3185 0.2402 0.2906 0.2906 0.2624
0.2624 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.41906873
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402958.97866781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05108357
PAW double counting = 60914.52844205 -59292.67871718
entropy T*S EENTRO = 0.00076174
eigenvalues EBANDS = -2429.21906560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40664731 eV
energy without entropy = -415.40740904 energy(sigma->0) = -415.40690122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7465
total energy-change (2. order) :-0.4000711E-03 (-0.5940895E-05)
number of electron 674.0000009 magnetization 0.0365287
augmentation part 200.1161234 magnetization 0.0289916
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.373189 electrons x Angstroem
Tr[quadrupol] -14406.535628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004074 eV
added-field ion interaction -20.950130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19538E-01 rms(broyden)= 0.19418E-01
rms(prec ) = 0.22062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9895
5.3701 4.1700 4.1700 3.9917 2.7299 2.7299 1.7724 1.5755 1.5755 1.4839
1.0379 1.0379 0.8796 0.7972 0.7972 0.1127 0.5706 0.5706 0.0283 0.0283
0.5589 0.5589 0.4619 0.4619 0.4373 0.1843 0.1843 0.3229 0.3229 0.1629
0.1678 0.1775 0.1934 0.3621 0.3219 0.3219 0.3043 0.3043 0.2451 0.2730
0.2730 0.2577 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.69808766
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402957.55707031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05223985
PAW double counting = 60914.68439103 -59292.83528027
entropy T*S EENTRO = 0.00128226
eigenvalues EBANDS = -2430.92114480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40704738 eV
energy without entropy = -415.40832964 energy(sigma->0) = -415.40747480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6672
total energy-change (2. order) : 0.9018786E-04 (-0.3081025E-05)
number of electron 674.0000009 magnetization 0.0370346
augmentation part 200.1156550 magnetization 0.0296047
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.373159 electrons x Angstroem
Tr[quadrupol] -14406.536109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004074 eV
added-field ion interaction -20.948457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19424E-01 rms(broyden)= 0.19420E-01
rms(prec ) = 0.21939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9748
5.1288 4.1934 4.1934 4.1409 2.7597 2.7597 1.7957 1.5472 1.5472 1.5066
1.1658 0.9567 0.9053 0.6695 0.6695 0.7129 0.7129 0.0736 0.0736 0.0174
0.5460 0.5460 0.4410 0.4410 0.4337 0.1169 0.3821 0.3821 0.1994 0.1994
0.1677 0.1769 0.1769 0.1859 0.3653 0.3253 0.3253 0.3156 0.2871 0.2871
0.2726 0.2622 0.2622 0.2620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.69976157
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402957.54265592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05249552
PAW double counting = 60914.71651121 -59292.86741602
entropy T*S EENTRO = 0.00117313
eigenvalues EBANDS = -2430.93727389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40695719 eV
energy without entropy = -415.40813033 energy(sigma->0) = -415.40734824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5727
total energy-change (2. order) : 0.2704821E-03 (-0.5698794E-06)
number of electron 674.0000009 magnetization 0.0380047
augmentation part 200.1103802 magnetization 0.0168009
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.374512 electrons x Angstroem
Tr[quadrupol] -14406.606327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004103 eV
added-field ion interaction -19.906968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12082E-01 rms(broyden)= 0.12065E-01
rms(prec ) = 0.13838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0314
9.2541 4.0645 3.8773 3.0878 2.0387 2.0387 1.5937 1.5299 1.5299 1.2051
0.9837 0.8717 0.6527 0.6527 0.5377 0.5377 0.6443 0.0530 0.5546 0.0071
0.0451 0.4612 0.4612 0.2835 0.2835 0.3740 0.3740 0.1730 0.1730 0.1796
0.1968 0.3290 0.3290 0.2300 0.2871 0.2871 0.2692 0.2692 0.2642 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.74122122
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402957.89915306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05230998
PAW double counting = 60914.68687115 -59292.83763710
entropy T*S EENTRO = 0.00086150
eigenvalues EBANDS = -2431.62160761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40668671 eV
energy without entropy = -415.40754821 energy(sigma->0) = -415.40697388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5218
total energy-change (2. order) :-0.2267928E-03 (-0.5171006E-06)
number of electron 674.0000009 magnetization 0.0391647
augmentation part 200.1099584 magnetization 0.0180680
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.374363 electrons x Angstroem
Tr[quadrupol] -14406.661080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004100 eV
added-field ion interaction -18.782102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11966E-01 rms(broyden)= 0.11965E-01
rms(prec ) = 0.13626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1137
11.2377 4.9904 3.8967 2.9840 2.2421 2.2421 1.6714 1.6714 1.5488 1.0694
1.0694 1.1162 0.8800 0.0630 0.6557 0.6557 0.5530 0.5530 0.6134 0.0068
0.0463 0.5113 0.4432 0.2555 0.2555 0.3795 0.3795 0.4084 0.1661 0.1728
0.1799 0.1799 0.2201 0.3260 0.3260 0.3199 0.2958 0.2614 0.2651 0.2739
0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.86609010
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402957.84338496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05226710
PAW double counting = 60914.70987584 -59292.86062927
entropy T*S EENTRO = 0.00077233
eigenvalues EBANDS = -2432.80235185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40691350 eV
energy without entropy = -415.40768583 energy(sigma->0) = -415.40717094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5210
total energy-change (2. order) : 0.3340410E-04 (-0.4916795E-06)
number of electron 674.0000009 magnetization 0.0401969
augmentation part 200.1007076 magnetization -0.0042183
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.376071 electrons x Angstroem
Tr[quadrupol] -14406.734122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004138 eV
added-field ion interaction -17.745719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32750E-02 rms(broyden)= 0.30140E-02
rms(prec ) = 0.30636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1154
10.5728 5.3978 4.0869 2.8960 2.8960 2.0531 1.8459 1.8459 1.4378 1.1624
1.1624 0.9690 0.8977 0.7499 0.7499 0.5680 0.5680 0.6127 0.0467 0.5773
0.3057 0.3057 0.0080 0.0462 0.4119 0.4119 0.3903 0.3723 0.3723 0.1670
0.1670 0.1794 0.1794 0.2100 0.2411 0.3124 0.2992 0.2949 0.2845 0.2599
0.2684 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.90243586
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402958.29351612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05195210
PAW double counting = 60914.67598396 -59292.82654032
entropy T*S EENTRO = 0.00023133
eigenvalues EBANDS = -2433.38787411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40688010 eV
energy without entropy = -415.40711143 energy(sigma->0) = -415.40695721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6190
total energy-change (2. order) :-0.2108566E-03 (-0.1433172E-05)
number of electron 674.0000009 magnetization 0.0400326
augmentation part 200.0993268 magnetization -0.0070303
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.376028 electrons x Angstroem
Tr[quadrupol] -14406.847716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004137 eV
added-field ion interaction -15.499848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36904E-02 rms(broyden)= 0.36654E-02
rms(prec ) = 0.36790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1016
9.9680 5.4429 4.0549 3.1175 3.1175 2.0478 1.8643 1.8643 1.4230 1.1779
1.1779 0.9226 0.8605 0.8605 0.8408 0.4319 0.4319 0.5716 0.5716 0.6169
0.5802 0.0338 0.0081 0.0394 0.4323 0.4323 0.3988 0.3659 0.3659 0.1681
0.1681 0.1906 0.1838 0.1802 0.2211 0.3167 0.2988 0.2932 0.2512 0.2799
0.2664 0.2664 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.14830792
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402958.31117898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05185483
PAW double counting = 60914.68274736 -59292.83335337
entropy T*S EENTRO = 0.00011470
eigenvalues EBANDS = -2435.61603061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40709095 eV
energy without entropy = -415.40720565 energy(sigma->0) = -415.40712919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4947
total energy-change (2. order) :-0.2114248E-06 (-0.2108571E-06)
number of electron 674.0000009 magnetization 0.0400326
augmentation part 200.0993268 magnetization -0.0070303
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.376236 electrons x Angstroem
Tr[quadrupol] -14407.479727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004141 eV
added-field ion interaction -3.160356 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.48779548
Ewald energy TEWEN = 352963.51981389
-Hartree energ DENC = -402958.46495536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05165919
PAW double counting = 60914.65975730 -59292.81032734
entropy T*S EENTRO = -0.00002312
eigenvalues EBANDS = -2447.80144453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40709117 eV
energy without entropy = -415.40706805 energy(sigma->0) = -415.40708346
--------------------------------------------------------------------------------------------------------
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 -73.7400 2 -73.7298 3 -73.7354 4 -73.7388 5 -73.7423
6 -73.7408 7 -73.7401 8 -73.7442 9 -73.7445 10 -73.7295
11 -73.7385 12 -73.7265 13 -73.7407 14 -73.7313 15 -73.7456
16 -73.7367 17 -74.2505 18 -74.2637 19 -74.2519 20 -74.2525
21 -74.2462 22 -74.2636 23 -74.2510 24 -74.2746 25 -74.2583
26 -74.2514 27 -74.2530 28 -74.2499 29 -74.2617 30 -74.2563
31 -74.2550 32 -74.2668 33 -74.2862 34 -74.2497 35 -74.2807
36 -74.2588 37 -74.2434 38 -74.2412 39 -74.2502 40 -74.2506
41 -74.2590 42 -74.2544 43 -74.2574 44 -74.2562 45 -74.2412
46 -74.2545 47 -74.2734 48 -74.2435 49 -73.7909 50 -73.7082
51 -73.7689 52 -73.7290 53 -73.7746 54 -73.7191 55 -73.7537
56 -73.7423 57 -73.7321 58 -73.7389 59 -73.7335 60 -73.7412
61 -73.7543 62 -73.7829 63 -73.7300 64 -73.7398 65 -38.6406
66 -38.4047 67 -39.0999 68 -39.6263 69 -75.8104 70 -76.0215
71 -77.0186 72 -77.1948 73 -95.1932
E-fermi : -0.0882 XC(G=0): -5.1428 alpha+bet : -5.3885
Fermi energy: -0.0881992416
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.7719 1.00000
2 -20.9482 1.00000
3 -20.3372 1.00000
4 -19.4240 1.00000
5 -11.5312 1.00000
6 -9.6878 1.00000
7 -8.3791 1.00000
8 -8.3018 1.00000
9 -8.2301 1.00000
10 -7.8503 1.00000
11 -7.8481 1.00000
12 -7.8468 1.00000
13 -7.8435 1.00000
14 -7.8408 1.00000
15 -7.8397 1.00000
16 -7.3300 1.00000
17 -7.1938 1.00000
18 -7.1594 1.00000
19 -6.9180 1.00000
20 -6.9167 1.00000
21 -6.9147 1.00000
22 -6.7850 1.00000
23 -6.7751 1.00000
24 -6.7743 1.00000
25 -6.7718 1.00000
26 -6.7637 1.00000
27 -6.7596 1.00000
28 -6.7542 1.00000
29 -6.7515 1.00000
30 -6.7503 1.00000
31 -6.7269 1.00000
32 -6.3236 1.00000
33 -6.3137 1.00000
34 -6.3117 1.00000
35 -6.2689 1.00000
36 -6.0185 1.00000
37 -6.0174 1.00000
38 -6.0137 1.00000
39 -6.0122 1.00000
40 -6.0076 1.00000
41 -6.0039 1.00000
42 -6.0029 1.00000
43 -6.0008 1.00000
44 -5.9996 1.00000
45 -5.9968 1.00000
46 -5.9958 1.00000
47 -5.9945 1.00000
48 -5.9924 1.00000
49 -5.9892 1.00000
50 -5.9884 1.00000
51 -5.9110 1.00000
52 -5.9053 1.00000
53 -5.9016 1.00000
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spin component 2
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335 -0.2489 1.00003
336 -0.2475 1.00003
337 -0.2409 1.00007
338 -0.2352 1.00013
339 -0.2243 1.00041
340 -0.2164 1.00087
341 -0.2120 1.00129
342 -0.1936 1.00554
343 -0.1427 1.03217
344 0.0029 -0.01357
345 0.0235 -0.00350
346 0.0284 -0.00237
347 0.0320 -0.00176
348 0.0356 -0.00128
349 0.0400 -0.00087
350 0.0491 -0.00036
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380 2.7273 0.00000
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384 2.9757 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.643 0.000 0.000 -0.012 -0.000 -6.742 0.000 0.000
0.000 -6.525 -0.001 0.000 -0.011 0.000 -6.626 -0.001
0.000 -0.001 -6.517 0.001 0.000 0.000 -0.001 -6.619
-0.012 0.000 0.001 -6.526 0.000 -0.012 0.000 0.001
-0.000 -0.011 0.000 0.000 -6.643 -0.000 -0.011 0.000
-6.742 0.000 0.000 -0.012 -0.000 -6.824 0.000 0.000
0.000 -6.626 -0.001 0.000 -0.011 0.000 -6.712 -0.001
0.000 -0.001 -6.619 0.001 0.000 0.000 -0.001 -6.705
-0.012 0.000 0.001 -6.628 0.000 -0.012 0.000 0.001
-0.000 -0.011 0.000 0.000 -6.742 -0.000 -0.010 0.000
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036
-0.000 0.001 -0.054 -0.000 0.000 -0.000 0.001 -0.053
-0.000 -0.002 0.000 -0.000 0.001 -0.000 -0.001 0.000
-0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000
-0.000 -0.000 -0.005 -0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 0.000 -0.000 -0.000 0.001 -0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.643 0.000 0.000 -0.012 -0.000 -6.742 0.000 0.000
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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) -37.70122
E6 (eV) : -19.9346
E8 (eV) : -17.7666
% E8 : 47.12
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 388603.38243387807.84453************ -531.78393 -167.22562 42.09604
Hartree398896.00662398264.98216************ -334.66699 -133.13271 68.23330
E(xc) -2989.06901 -2989.74437 -3008.14764 -0.90306 -0.20473 -0.14139
Local ************************805468.24669 846.68030 304.53517 -115.46491
n-local 308.51601 309.92307 244.24305 0.44271 0.22201 -0.15378
augment 3334.99593 3334.92918 3451.42718 0.78553 -0.64602 0.16437
Kinetic 9842.11769 9838.16278 10183.50549 22.45910 -6.79756 8.55560
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66934 -39.60464 -26.68081 0.02251 0.01548 -0.01664
-------------------------------------------------------------------------------------
Total -74.41642 -71.96565 2.08349 3.03617 -3.23399 3.27259
in kB -38.55195 -37.28231 1.07937 1.57291 -1.67539 1.69539
external pressure = -24.92 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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-.321E+02 -.295E+02 -.262E+04 0.322E+02 0.295E+02 0.261E+04 -.385E-01 -.454E-01 0.916E+00 0.732E-02 0.644E-02 -.823E-01
-.403E+02 0.655E+02 -.267E+03 0.417E+02 -.670E+02 0.267E+03 -.271E+01 0.460E+01 0.265E+00 0.516E-03 0.395E-03 -.255E-01
-.398E+02 -.559E+02 -.271E+03 0.409E+02 0.576E+02 0.269E+03 -.217E+01 -.325E+01 0.297E+01 0.100E-02 0.395E-02 -.165E-01
-.363E+02 0.279E+02 -.306E+03 0.423E+02 -.302E+02 0.308E+03 -.671E+01 0.279E+01 -.172E+01 -.707E-02 0.208E-02 -.182E-01
0.165E+02 -.925E+02 -.320E+03 -.165E+02 0.991E+02 0.322E+03 -.656E-01 -.751E+01 -.154E+01 -.407E-02 0.278E-02 -.117E-01
-.203E+02 -.749E+02 -.170E+04 -.267E+01 0.813E+02 0.172E+04 0.245E+02 -.653E+01 -.240E+02 -.252E-02 0.300E-01 -.139E+00
0.169E+03 0.341E+01 -.182E+04 -.202E+03 -.273E+02 0.181E+04 0.339E+02 0.242E+02 0.125E+02 -.299E-01 0.997E-02 -.794E-01
-.261E+03 0.155E+03 -.160E+04 0.291E+03 -.168E+03 0.158E+04 -.321E+02 0.130E+02 0.190E+02 0.805E-01 -.363E-01 -.911E-01
0.201E+03 -.124E+03 -.161E+04 -.234E+03 0.147E+03 0.160E+04 0.359E+02 -.244E+02 0.653E+01 -.865E-01 0.587E-01 -.467E-01
-.396E+02 0.846E+02 -.169E+04 0.401E+02 -.876E+02 0.170E+04 0.272E+00 0.296E+01 -.139E+02 0.485E-02 -.548E-02 -.107E-02
-----------------------------------------------------------------------------------------------
-.509E+02 -.648E+01 0.832E+00 -.227E-12 0.568E-13 0.184E-10 0.510E+02 0.642E+01 0.769E+00 -.425E-01 0.649E-01 -.160E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00269 6.36686 0.01941 0.004461 -0.002125 -0.006276
9.61909 8.76687 0.01430 0.002772 -0.003668 0.005442
8.23347 6.36732 0.01895 -0.001828 -0.003858 -0.022980
6.84521 8.76776 0.02383 -0.000985 -0.002463 -0.011459
12.38786 3.96497 0.02092 0.006484 -0.003541 -0.009350
11.00491 1.56274 0.02952 -0.000291 -0.001783 -0.004574
9.61903 3.96478 0.02196 -0.000482 -0.004263 -0.016590
2.69051 1.56576 0.02242 -0.000961 0.006039 0.004524
15.16011 8.76682 0.02768 0.003379 -0.002352 -0.004253
13.77216 6.36774 0.01581 0.002431 -0.000691 -0.005063
12.38791 8.76580 0.02089 0.003057 -0.003583 0.003771
5.45902 6.36719 0.01449 0.000946 -0.004628 -0.011110
8.23152 1.56191 0.02570 0.001061 -0.000159 -0.003341
6.84754 3.96343 0.01860 -0.002006 -0.000299 -0.011250
5.46044 1.56363 0.02710 0.001184 -0.001522 -0.000851
4.07383 3.96374 0.01886 0.002275 0.000022 -0.014315
12.38885 7.16206 2.31757 0.003042 -0.003388 -0.000621
11.00609 4.75881 2.31619 0.002704 0.001212 -0.022381
9.62043 7.16501 2.31304 -0.000471 -0.000362 -0.008055
13.77501 4.76104 2.30846 0.010077 0.003251 0.004550
11.00523 9.56129 2.32226 0.000774 -0.000850 0.001510
4.08156 2.36395 2.32566 0.003070 0.007472 -0.009299
8.23687 9.56769 2.31305 -0.002269 0.002431 -0.010565
12.39640 2.35951 2.32232 0.000735 0.011230 0.005354
8.23430 4.76008 2.30873 -0.004902 0.005872 -0.017579
6.84474 7.16276 2.30836 0.005079 -0.000318 -0.002144
5.46079 4.75912 2.30577 -0.001723 0.010661 -0.002890
15.16031 7.16045 2.31314 0.003388 -0.002932 -0.003124
9.62044 2.35656 2.31935 -0.003463 0.007252 -0.005059
13.77376 9.56162 2.32521 0.006082 -0.000122 -0.005187
6.84695 2.36039 2.32221 0.003472 0.003853 -0.009923
16.54835 9.55882 2.33021 0.003418 0.000304 -0.005455
5.46541 3.15695 4.58117 -0.007103 0.002526 -0.026358
4.07028 5.55507 4.55296 0.009586 0.008055 -0.000230
2.68880 3.15502 4.57898 0.024826 0.010072 0.017734
12.38635 5.55242 4.57024 0.003288 0.005968 -0.012919
6.84602 0.75701 4.58725 0.005752 0.006752 -0.008708
11.00366 7.95894 4.58134 0.002872 0.009359 -0.018423
4.07556 0.76135 4.58405 -0.000517 -0.001478 -0.011099
13.77593 7.96444 4.57528 -0.000877 -0.004148 -0.006011
9.62611 5.55570 4.56182 -0.001542 0.003575 -0.027268
8.24316 3.15168 4.56568 -0.025642 0.016237 -0.001834
6.85016 5.56060 4.54769 0.002932 -0.014135 -0.011677
11.01180 3.14491 4.57482 -0.010117 0.020359 -0.011600
8.23199 7.97797 4.55713 0.005818 0.001416 -0.017129
1.30406 0.75909 4.58694 0.003723 -0.000024 -0.020202
5.46099 7.95978 4.58000 0.002797 -0.002078 -0.022084
9.62111 0.75479 4.58876 -0.006406 0.008622 -0.012617
6.84648 3.94589 6.83322 0.013518 0.061451 0.090414
5.45526 1.54406 6.88915 0.018496 0.021655 -0.012317
4.05064 3.95190 6.85436 0.053358 0.033383 0.023383
8.23352 1.54853 6.88385 0.004093 0.025980 -0.003903
5.46031 6.36361 6.83035 -0.000882 0.008235 -0.030272
15.15671 8.75761 6.89040 0.007892 0.000715 -0.013509
13.75856 6.36382 6.84344 0.002112 0.010320 0.003038
12.38731 8.75707 6.88766 0.002346 0.011327 -0.012468
2.68257 1.54953 6.88940 0.006990 0.001986 -0.015872
12.38328 3.95286 6.87998 -0.003381 0.008827 -0.022875
11.00283 1.55039 6.89347 -0.003871 0.012508 -0.028442
9.63727 3.95132 6.85459 -0.023923 0.003175 -0.047614
9.62022 8.76331 6.88236 -0.006964 -0.008012 -0.029473
8.25362 6.38465 6.81197 -0.027414 -0.078428 0.121116
6.84908 8.76282 6.88420 0.003647 -0.009988 -0.031968
11.00632 6.35889 6.88060 0.000024 -0.000025 -0.042366
8.24458 3.80877 9.35133 -1.364872 3.027952 -0.130119
8.14951 5.42730 8.72926 -1.048092 -1.570249 1.368259
5.57110 4.82339 9.52742 -0.669187 0.555528 -0.193737
4.69520 6.14772 9.49564 -0.016402 -0.832444 -0.111823
7.67461 4.73746 9.42550 1.506166 -0.071840 -4.121911
4.65854 5.17446 9.29124 0.668128 0.335896 0.329088
8.78746 3.56079 10.89499 -2.279110 0.074302 3.136913
6.37209 4.88937 11.47444 2.417138 -1.667651 0.433449
7.60516 4.06063 11.78278 0.680288 -0.042374 -0.268023
-----------------------------------------------------------------------------------
total drift: -0.000758 0.000017 -0.000370
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.1083159274 eV
energy without entropy= -453.1082928091 energy(sigma->0) = -453.10830822
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.791
8 0.376 0.214 7.202 7.791
9 0.375 0.214 7.201 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.197 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.274 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.366 0.273 7.196 7.834
33 0.366 0.275 7.192 7.833
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.193 7.835
36 0.365 0.273 7.197 7.836
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.366 0.274 7.198 7.838
42 0.366 0.274 7.197 7.838
43 0.367 0.275 7.198 7.840
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.202 7.841
46 0.366 0.274 7.197 7.837
47 0.366 0.274 7.194 7.834
48 0.365 0.273 7.198 7.836
49 0.365 0.216 7.211 7.792
50 0.374 0.213 7.207 7.794
51 0.364 0.212 7.208 7.784
52 0.375 0.214 7.204 7.794
53 0.368 0.215 7.213 7.796
54 0.375 0.214 7.205 7.793
55 0.376 0.216 7.208 7.800
56 0.376 0.215 7.201 7.792
57 0.375 0.214 7.203 7.792
58 0.376 0.215 7.203 7.794
59 0.375 0.214 7.202 7.792
60 0.376 0.216 7.212 7.804
61 0.376 0.216 7.200 7.793
62 0.383 0.227 7.217 7.828
63 0.375 0.214 7.204 7.793
64 0.375 0.215 7.203 7.794
65 1.032 0.555 0.293 1.880
66 1.060 0.546 0.263 1.869
67 1.125 0.615 0.328 2.068
68 1.153 0.597 0.333 2.082
69 0.152 0.625 0.000 0.777
70 0.148 0.635 0.000 0.783
71 0.157 0.612 0.000 0.770
72 0.157 0.613 0.000 0.770
73 0.535 0.666 0.083 1.284
--------------------------------------------------
tot 29.21 21.08 462.14 512.43
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 -0.001 -0.001
50 -0.000 -0.000 0.000 0.000
51 -0.000 -0.000 -0.001 -0.001
52 -0.000 -0.000 -0.000 -0.001
53 -0.000 0.000 -0.001 -0.001
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 0.002 0.000 0.002
72 0.000 0.003 0.000 0.003
73 0.000 0.008 0.000 0.008
--------------------------------------------------
tot 0.00 0.01 -0.00 0.01
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): 9530.505
User time (sec): 7688.235
System time (sec): 1842.271
Elapsed time (sec): 9535.365
Maximum memory used (kb): 212916.
Average memory used (kb): N/A
Minor page faults: 710456
Major page faults: 7
Voluntary context switches: 4461