iterations/neb1_max2_image01_iter34_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 2024.09.30 06:32:27
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- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 18 2.80
17 2.80
2 0.411 0.913 0.000- 15 2.77 11 2.77 1 2.77 3 2.77 8 2.77 4 2.77 19 2.80 23 2.80
21 2.81
3 0.411 0.663 0.000- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 10 2.77 1 2.77 18 2.79 20 2.80
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 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 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 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 17 2.80 21 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 0.000- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.78 25 2.79 27 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 28 2.77 21 2.77 30 2.77 18 2.77
20 2.77 11 2.80 1 2.80 10 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 29 2.77 44 2.77 25 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.079- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.77 25 2.78
18 2.78 1 2.79 2 2.80 3 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 22 2.77 27 2.77 17 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 37 2.77 31 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.247 0.080- 27 2.76 31 2.76 35 2.76 39 2.77 33 2.77 20 2.77 24 2.77 23 2.77
21 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.77 39 2.78 46 2.78
26 2.78 8 2.79 2 2.80 4 2.80
24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 18 2.77 22 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 42 2.77 27 2.77 18 2.77 29 2.77 26 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.245 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 25 2.77 19 2.77
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 47 2.77 17 2.77 40 2.77 26 2.77 27 2.77 30 2.77
32 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 31 2.77 18 2.77 25 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 48 2.77 17 2.77 31 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 25 2.77 33 2.77 30 2.77 21 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 2.75 48 2.77 46 2.77 26 2.77 29 2.77 28 2.77 30 2.77 23 2.77
24 2.78 6 2.80 9 2.80 4 2.80
33 0.329 0.329 0.158- 49 2.76 42 2.77 43 2.77 22 2.77 37 2.77 31 2.77 34 2.77 39 2.77
35 2.78 27 2.79 51 2.80 50 2.81
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 53 2.78
47 2.78 43 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 22 2.76 39 2.76 34 2.77 24 2.77 44 2.77 46 2.77 36 2.77 33 2.78
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 44 2.77 35 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 38 2.77 30 2.77 39 2.77 42 2.77 21 2.77 48 2.77
31 2.78 52 2.80 56 2.80 50 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 41 2.77 40 2.77 45 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 35 2.76 22 2.77 37 2.77 21 2.77 46 2.77 38 2.77 33 2.77
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 62 2.76 19 2.76 36 2.76 25 2.76 38 2.77 43 2.77 42 2.78
44 2.78 60 2.79 45 2.79 64 2.82
42 0.579 0.329 0.157- 29 2.75 31 2.75 48 2.77 33 2.77 37 2.77 25 2.77 44 2.77 41 2.78
43 2.78 49 2.79 60 2.79 52 2.82
43 0.329 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 42 2.78 47 2.78 34 2.78
45 2.78 53 2.79 62 2.79 49 2.80
44 0.829 0.328 0.157- 24 2.75 46 2.76 29 2.76 48 2.77 60 2.77 35 2.77 36 2.77 18 2.77
42 2.77 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.76 19 2.76 39 2.76 26 2.76 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 24 2.77 35 2.77 39 2.77 47 2.77 48 2.77
23 2.78 63 2.80 57 2.80 59 2.80
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.77 28 2.77 45 2.77 46 2.77 40 2.77 26 2.77
43 2.78 34 2.78 63 2.81 54 2.82
48 0.828 0.079 0.158- 44 2.77 42 2.77 32 2.77 47 2.77 40 2.77 30 2.77 46 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.412 0.235- 66 2.72 33 2.76 52 2.78 50 2.78 42 2.79 53 2.79 51 2.79 60 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.160 0.413 0.236- 58 2.76 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80
34 2.81
52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.80 37 2.80
42 2.82
53 0.161 0.664 0.235- 47 2.75 54 2.76 63 2.76 34 2.78 43 2.79 49 2.79 55 2.79 51 2.79
62 2.80
54 0.911 0.912 0.237- 53 2.76 52 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.77 59 2.77 50 2.77 51 2.77 58 2.78 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 57 2.78 55 2.78 35 2.80 44 2.80
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.79 41 2.79 42 2.79 49 2.80
62 2.81
61 0.411 0.913 0.237- 62 2.73 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.21 61 2.73 64 2.75 45 2.75 63 2.76 41 2.76 43 2.79 53 2.80
60 2.81 49 2.82
63 0.162 0.913 0.237- 62 2.76 57 2.76 53 2.76 59 2.77 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.82
65 0.536 0.411 0.320- 69 0.99 66 1.54
66 0.452 0.561 0.302- 69 1.01 65 1.54 62 2.21 49 2.72
67 0.250 0.505 0.327- 70 0.98 68 1.54
68 0.104 0.635 0.326- 70 0.98 67 1.54
69 0.438 0.483 0.313- 65 0.99 66 1.01
70 0.152 0.534 0.322- 68 0.98 67 0.98
71 0.597 0.379 0.385-
72 0.340 0.509 0.398-
73 0.478 0.406 0.412-
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
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660974830 0.663057600 0.000585530
0.411126330 0.913025450 0.000466200
0.411058750 0.663109180 0.000427770
0.160860610 0.913135320 0.000654530
0.911083660 0.412855190 0.000618700
0.911322290 0.162690130 0.000938940
0.661228460 0.412826890 0.000573430
0.161157680 0.163152640 0.000777990
0.910967950 0.913017090 0.000822760
0.910698120 0.663145330 0.000486660
0.661018150 0.912852620 0.000719390
0.160863900 0.663090560 0.000364060
0.661205930 0.162612770 0.000813480
0.411212020 0.412763960 0.000482200
0.411144870 0.162806600 0.000941970
0.161084220 0.412828650 0.000582840
0.744596210 0.745915360 0.079738350
0.745002250 0.495718240 0.079508560
0.494648120 0.746310290 0.079459010
0.994742770 0.495938470 0.079491730
0.494754180 0.995935520 0.079900580
0.245111820 0.246525750 0.080131000
0.244631420 0.996701880 0.079522340
0.995321810 0.246044760 0.079929100
0.494791660 0.495866100 0.079249180
0.244511100 0.746068080 0.079271040
0.244764460 0.495845340 0.079318230
0.994569950 0.745805200 0.079508860
0.744901610 0.245669660 0.079718630
0.744511950 0.995916820 0.079957660
0.494626190 0.246069840 0.079860820
0.994813040 0.995806860 0.080043660
0.328805930 0.329397590 0.157936040
0.077938110 0.578835600 0.156741980
0.078654940 0.329000980 0.157779750
0.828176580 0.578506830 0.157207030
0.578066370 0.079102900 0.157829860
0.578013000 0.829297620 0.157533300
0.327991080 0.079550600 0.157718790
0.827899410 0.829607200 0.157403400
0.578867360 0.578942880 0.156733230
0.578817000 0.328639490 0.157020680
0.328540100 0.579215320 0.156353760
0.829469360 0.327902750 0.157193390
0.327052950 0.831103050 0.156610260
0.078130100 0.079409710 0.157739610
0.077941720 0.829522130 0.157246830
0.828283290 0.079052280 0.157776260
0.411573500 0.412000640 0.235444740
0.411702150 0.161188030 0.237086790
0.159638830 0.412771170 0.236304330
0.662046990 0.161723020 0.236794470
0.160732590 0.664087570 0.234564230
0.911120090 0.912475750 0.236982730
0.909700000 0.663229500 0.235616610
0.661255150 0.912496850 0.236951020
0.161412110 0.161816910 0.237036240
0.911155260 0.412149920 0.236629560
0.911681000 0.161895070 0.237014310
0.664095470 0.411857700 0.235240940
0.411362350 0.912904980 0.236672260
0.411903530 0.666273290 0.234030390
0.161505030 0.912867640 0.236669880
0.661588480 0.662558290 0.236538320
0.536387540 0.410777810 0.319504990
0.452052830 0.561067110 0.301702870
0.250408100 0.505431170 0.327092420
0.103830110 0.635408110 0.325973780
0.438247240 0.483064910 0.313437700
0.151894650 0.534134210 0.322033990
0.597232620 0.378990290 0.384684230
0.339610480 0.509227620 0.397712110
0.478074420 0.405726800 0.412373120
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
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66097483 0.66305760 0.00058553
0.41112633 0.91302545 0.00046620
0.41105875 0.66310918 0.00042777
0.16086061 0.91313532 0.00065453
0.91108366 0.41285519 0.00061870
0.91132229 0.16269013 0.00093894
0.66122846 0.41282689 0.00057343
0.16115768 0.16315264 0.00077799
0.91096795 0.91301709 0.00082276
0.91069812 0.66314533 0.00048666
0.66101815 0.91285262 0.00071939
0.16086390 0.66309056 0.00036406
0.66120593 0.16261277 0.00081348
0.41121202 0.41276396 0.00048220
0.41114487 0.16280660 0.00094197
0.16108422 0.41282865 0.00058284
0.74459621 0.74591536 0.07973835
0.74500225 0.49571824 0.07950856
0.49464812 0.74631029 0.07945901
0.99474277 0.49593847 0.07949173
0.49475418 0.99593552 0.07990058
0.24511182 0.24652575 0.08013100
0.24463142 0.99670188 0.07952234
0.99532181 0.24604476 0.07992910
0.49479166 0.49586610 0.07924918
0.24451110 0.74606808 0.07927104
0.24476446 0.49584534 0.07931823
0.99456995 0.74580520 0.07950886
0.74490161 0.24566966 0.07971863
0.74451195 0.99591682 0.07995766
0.49462619 0.24606984 0.07986082
0.99481304 0.99580686 0.08004366
0.32880593 0.32939759 0.15793604
0.07793811 0.57883560 0.15674198
0.07865494 0.32900098 0.15777975
0.82817658 0.57850683 0.15720703
0.57806637 0.07910290 0.15782986
0.57801300 0.82929762 0.15753330
0.32799108 0.07955060 0.15771879
0.82789941 0.82960720 0.15740340
0.57886736 0.57894288 0.15673323
0.57881700 0.32863949 0.15702068
0.32854010 0.57921532 0.15635376
0.82946936 0.32790275 0.15719339
0.32705295 0.83110305 0.15661026
0.07813010 0.07940971 0.15773961
0.07794172 0.82952213 0.15724683
0.82828329 0.07905228 0.15777626
0.41157350 0.41200064 0.23544474
0.41170215 0.16118803 0.23708679
0.15963883 0.41277117 0.23630433
0.66204699 0.16172302 0.23679447
0.16073259 0.66408757 0.23456423
0.91112009 0.91247575 0.23698273
0.90970000 0.66322950 0.23561661
0.66125515 0.91249685 0.23695102
0.16141211 0.16181691 0.23703624
0.91115526 0.41214992 0.23662956
0.91168100 0.16189507 0.23701431
0.66409547 0.41185770 0.23524094
0.41136235 0.91290498 0.23667226
0.41190353 0.66627329 0.23403039
0.16150503 0.91286764 0.23666988
0.66158848 0.66255829 0.23653832
0.53638754 0.41077781 0.31950499
0.45205283 0.56106711 0.30170287
0.25040810 0.50543117 0.32709242
0.10383011 0.63540811 0.32597378
0.43824724 0.48306491 0.31343770
0.15189465 0.53413421 0.32203399
0.59723262 0.37899029 0.38468423
0.33961048 0.50922762 0.39771211
0.47807442 0.40572680 0.41237312
position of ions in cartesian coordinates (Angst):
11.00378750 6.36637175 0.01701106
9.61942648 8.76644718 0.01354423
8.23327905 6.36686700 0.01242775
6.84536473 8.76750210 0.01901567
12.38973451 3.96404418 0.01797473
11.00560284 1.56207522 0.02727847
9.61945821 3.96377245 0.01665952
2.69116734 1.56651603 0.02260249
15.16107378 8.76636691 0.02390316
13.77293077 6.36721409 0.01413865
12.38899382 8.76478775 0.02090001
5.45929075 6.36668821 0.01057682
8.23215913 1.56133245 0.02363356
6.84720230 3.96316823 0.01400907
5.46083186 1.56319351 0.02736650
4.07441921 3.96378935 0.01693291
12.39020711 7.16193355 2.31659137
11.00775378 4.75965678 2.30991541
9.62124711 7.16572549 2.30847587
13.77782258 4.76177132 2.30942646
11.00620779 9.56251125 2.32130454
4.08413304 2.36702599 2.32799880
8.23737025 9.56986948 2.31031576
12.39896922 2.36240774 2.32213312
8.23451384 4.76107646 2.30237980
6.84666050 7.16339990 2.30301489
5.46237240 4.76087713 2.30438587
15.16103009 7.16087585 2.30992413
9.62050636 2.35880621 2.31601845
13.77514335 9.56233170 2.32296285
6.84794639 2.36264855 2.32014942
16.54959674 9.56127591 2.32546136
5.47143704 3.16272298 4.58842285
4.07283778 5.55771114 4.55373252
2.69583965 3.15891492 4.58388225
12.38883354 5.55455444 4.56724335
6.84746648 0.75950938 4.58533806
11.00554118 7.96253137 4.57672228
4.07738876 0.76380799 4.58211121
13.77772276 7.96550381 4.57294837
9.62718457 5.55874119 4.55347832
8.23908208 3.15544406 4.56182943
6.85334174 5.56135704 4.54245380
11.01395544 3.14837022 4.56684707
8.23318072 7.97986627 4.54990574
1.30642424 0.76245523 4.58271608
5.46254588 7.96468701 4.56839963
9.62131564 0.75902335 4.58378085
6.84697857 3.95583918 6.84023750
5.45803790 1.54765275 6.88794302
4.05807568 3.96323745 6.86521067
8.23655160 1.55278948 6.87945042
5.46336181 6.37626104 6.81465657
15.15975965 8.76116922 6.88491982
13.76233130 6.36802225 6.84523074
12.38964922 8.76137181 6.88399857
2.68658363 1.55369097 6.88647442
12.38661870 3.95727250 6.87465938
11.00517245 1.55444142 6.88583730
9.64587181 3.95446674 6.83431662
9.62137539 8.76529049 6.87589992
8.26018513 6.39724731 6.79914723
6.85102548 8.76493197 6.87583078
11.00782308 6.36157760 6.87200864
8.22400055 3.94409814 9.28239049
8.12211124 5.38710634 8.76519597
5.57808143 4.85291583 9.50282363
4.67350662 6.10089416 9.47032444
7.53664881 4.63816537 9.10612108
4.64498659 5.12850911 9.35586404
8.72237131 3.63888910 11.17600460
6.58810466 4.88936758 11.55449593
7.54948885 3.89560068 11.98043363
--------------------------------------------------------------------------------------------------------
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 4613 (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) : 0.4223830E+04 (-0.2538322E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14410.909447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531171
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -403194.00440386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66558811
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00143219
eigenvalues EBANDS = 2467.16610533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.82997820 eV
energy without entropy = 4223.82854601 energy(sigma->0) = 4223.82950080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4328291E+04 (-0.3924048E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14410.909447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531171
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -403194.00440386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66558811
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00272108
eigenvalues EBANDS = -1861.12637372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.46121196 eV
energy without entropy = -104.46393304 energy(sigma->0) = -104.46211899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3227514E+03 (-0.3014558E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14410.909447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531171
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -403194.00440386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66558811
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01021150
eigenvalues EBANDS = -2183.88529829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.21264612 eV
energy without entropy = -427.22285761 energy(sigma->0) = -427.21604995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10640
total energy-change (2. order) :-0.8433400E+01 (-0.8334358E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14410.909447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531171
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -403194.00440386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66558811
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01218795
eigenvalues EBANDS = -2192.32067522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.64604660 eV
energy without entropy = -435.65823454 energy(sigma->0) = -435.65010924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.3067429E+00 (-0.3059093E+00)
number of electron 674.0000009 magnetization 69.8755331
augmentation part 188.3451484 magnetization 53.5957779
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14410.909447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99753E+01 rms(broyden)= 0.99749E+01
rms(prec ) = 0.10051E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531171
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -403194.00440386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66558811
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01227943
eigenvalues EBANDS = -2192.62750956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.95278945 eV
energy without entropy = -435.96506888 energy(sigma->0) = -435.95688259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9707
total energy-change (2. order) : 0.4689340E+02 (-0.1114189E+02)
number of electron 674.0000009 magnetization 67.1743776
augmentation part 199.3371260 magnetization 50.3851206
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.795744 electrons x Angstroem
Tr[quadrupol] -14398.048720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018524 eV
added-field ion interaction 11.454390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73146E+01 rms(broyden)= 0.73139E+01
rms(prec ) = 0.78432E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9015
0.9015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.08814749
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402359.72290773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03709007
PAW double counting = 52095.32433089 -50387.28899971
entropy T*S EENTRO = 0.01282264
eigenvalues EBANDS = -2906.00389389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05938923 eV
energy without entropy = -389.07221187 energy(sigma->0) = -389.06366345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11333
total energy-change (2. order) :-0.4158767E+03 (-0.4454079E+02)
number of electron 674.0000008 magnetization 65.6461217
augmentation part 181.2837800 magnetization 47.3185679
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.490170 electrons x Angstroem
Tr[quadrupol] -14404.573693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.232282 eV
added-field ion interaction -345.157051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14919E+02 rms(broyden)= 0.14918E+02
rms(prec ) = 0.20176E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6027
1.0578 0.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1007.26294824
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -403169.61141618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.26282901
PAW double counting = 56009.59035252 -54334.20880544
entropy T*S EENTRO = 0.00269613
eigenvalues EBANDS = -2113.72873906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -804.93611377 eV
energy without entropy = -804.93880990 energy(sigma->0) = -804.93701248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10021
total energy-change (2. order) : 0.3066360E+03 (-0.1167917E+02)
number of electron 674.0000009 magnetization 62.8007945
augmentation part 195.8965688 magnetization 50.6970879
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.445395 electrons x Angstroem
Tr[quadrupol] -14412.630523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.174943 eV
added-field ion interaction 108.161460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91510E+01 rms(broyden)= 0.91507E+01
rms(prec ) = 0.10302E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6261
1.3944 0.3242 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1461.63879884
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402886.39751342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.27222418
PAW double counting = 57954.73752056 -56303.85249969
entropy T*S EENTRO = -0.01458394
eigenvalues EBANDS = -2520.17803673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.30006919 eV
energy without entropy = -498.28548525 energy(sigma->0) = -498.29520788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) : 0.8011734E+02 (-0.6663829E+01)
number of electron 674.0000009 magnetization 60.2912623
augmentation part 200.6570049 magnetization 49.2269390
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.233681 electrons x Angstroem
Tr[quadrupol] -14389.602176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001598 eV
added-field ion interaction -8.244244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57241E+01 rms(broyden)= 0.57239E+01
rms(prec ) = 0.75911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
1.6923 0.6522 0.3774 0.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.40644012
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402255.17258661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.86992804
PAW double counting = 60765.35719574 -59144.61313610
entropy T*S EENTRO = -0.02163829
eigenvalues EBANDS = -2929.50295790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.18273398 eV
energy without entropy = -418.16109569 energy(sigma->0) = -418.17552122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10333
total energy-change (2. order) : 0.1748668E+02 (-0.4203586E+01)
number of electron 674.0000009 magnetization 58.5142923
augmentation part 199.5386161 magnetization 44.2262919
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.788645 electrons x Angstroem
Tr[quadrupol] -14420.211282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.227502 eV
added-field ion interaction -98.382960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45722E+01 rms(broyden)= 0.45718E+01
rms(prec ) = 0.67057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6937
1.8095 0.5950 0.5950 0.3447 0.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1255.04181986
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -403011.31372148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.52662096
PAW double counting = 61268.11541670 -59639.97380461
entropy T*S EENTRO = -0.00320062
eigenvalues EBANDS = -2074.58320710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.69605527 eV
energy without entropy = -400.69285466 energy(sigma->0) = -400.69498840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10327
total energy-change (2. order) : 0.1354320E+02 (-0.2542776E+01)
number of electron 674.0000009 magnetization 56.8660056
augmentation part 199.2734768 magnetization 40.1484012
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -1.220047 electrons x Angstroem
Tr[quadrupol] -14434.517579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043546 eV
added-field ion interaction -57.603650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44286E+01 rms(broyden)= 0.44284E+01
rms(prec ) = 0.55008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6691
2.0913 0.6963 0.4440 0.4440 0.1258 0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.00508490
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -403276.93857532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.14185912
PAW double counting = 61720.87183444 -60093.92027245
entropy T*S EENTRO = -0.02099400
eigenvalues EBANDS = -1838.78581302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.15285531 eV
energy without entropy = -387.13186131 energy(sigma->0) = -387.14585731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10012
total energy-change (2. order) : 0.1310329E+02 (-0.8019236E+00)
number of electron 674.0000009 magnetization 55.7718837
augmentation part 200.4060416 magnetization 39.2059859
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.431053 electrons x Angstroem
Tr[quadrupol] -14426.963222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005436 eV
added-field ion interaction -20.351853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30001E+01 rms(broyden)= 0.29995E+01
rms(prec ) = 0.38343E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6381
2.0857 0.5624 0.5624 0.4304 0.4304 0.1251 0.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.29499261
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -403078.94421152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.84055985
PAW double counting = 62396.93179904 -60778.71063100
entropy T*S EENTRO = 0.00243116
eigenvalues EBANDS = -2050.95852551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.04956435 eV
energy without entropy = -374.05199551 energy(sigma->0) = -374.05037474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10158
total energy-change (2. order) : 0.8542597E-02 (-0.3658375E+00)
number of electron 674.0000009 magnetization 55.1102736
augmentation part 200.8341038 magnetization 39.3644768
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.045386 electrons x Angstroem
Tr[quadrupol] -14420.402832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction -1.330379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23397E+01 rms(broyden)= 0.23397E+01
rms(prec ) = 0.29705E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6014
2.0868 0.4930 0.4930 0.5288 0.1252 0.4536 0.4027 0.2278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.32184185
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402928.79543486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.29594835
PAW double counting = 62339.09137341 -60721.44945846
entropy T*S EENTRO = -0.00403840
eigenvalues EBANDS = -2216.99527467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.04102176 eV
energy without entropy = -374.03698336 energy(sigma->0) = -374.03967562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10126
total energy-change (2. order) : 0.1461291E+01 (-0.1352468E+00)
number of electron 674.0000009 magnetization 53.7137499
augmentation part 200.9421318 magnetization 37.9241154
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.039522 electrons x Angstroem
Tr[quadrupol] -14417.245467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction 1.512253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15547E+01 rms(broyden)= 0.15547E+01
rms(prec ) = 0.18569E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6176
2.0971 0.6990 0.6990 0.5064 0.5064 0.4812 0.1252 0.2465 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16448920
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402858.25820466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.08607002
PAW double counting = 62322.91249183 -60705.27955254
entropy T*S EENTRO = -0.01572309
eigenvalues EBANDS = -2287.68332278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.57973100 eV
energy without entropy = -372.56400791 energy(sigma->0) = -372.57448997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10429
total energy-change (2. order) :-0.3435871E+01 (-0.1348062E+00)
number of electron 674.0000009 magnetization 51.9544799
augmentation part 201.0887193 magnetization 36.3469398
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.227534 electrons x Angstroem
Tr[quadrupol] -14411.310505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001515 eV
added-field ion interaction 6.669614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11637E+01 rms(broyden)= 0.11636E+01
rms(prec ) = 0.12068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6284
2.0896 0.9091 0.9091 0.5488 0.5488 0.1252 0.3688 0.3192 0.2580 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.32038119
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402742.13928436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.68158683
PAW double counting = 62334.92491706 -60717.43627817
entropy T*S EENTRO = -0.00991923
eigenvalues EBANDS = -2408.85102653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.01560219 eV
energy without entropy = -376.00568296 energy(sigma->0) = -376.01229578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10391
total energy-change (2. order) :-0.4950806E+01 (-0.1092369E+00)
number of electron 674.0000009 magnetization 48.8458247
augmentation part 201.1297136 magnetization 33.3841546
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.414280 electrons x Angstroem
Tr[quadrupol] -14408.192119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005021 eV
added-field ion interaction 22.032023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11573E+01 rms(broyden)= 0.11573E+01
rms(prec ) = 0.13268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6641
2.0047 1.1684 1.1684 0.6306 0.6306 0.4016 0.4016 0.1252 0.3249 0.2584
0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.67928399
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402677.07721439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.49137712
PAW double counting = 62317.17159837 -60698.85481261
entropy T*S EENTRO = -0.00728353
eigenvalues EBANDS = -2491.86337862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.96640867 eV
energy without entropy = -380.95912514 energy(sigma->0) = -380.96398083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11523
total energy-change (2. order) :-0.6817363E+01 (-0.2398691E+00)
number of electron 674.0000009 magnetization 46.3419896
augmentation part 200.7606242 magnetization 31.8194761
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.584993 electrons x Angstroem
Tr[quadrupol] -14407.505506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010012 eV
added-field ion interaction 39.837790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10471E+01 rms(broyden)= 0.10470E+01
rms(prec ) = 0.11459E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6744
1.8039 1.8039 0.9213 0.6626 0.6626 0.6656 0.3791 0.3791 0.1252 0.2650
0.2355 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.48005994
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402672.41381711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.60132998
PAW double counting = 62246.47344665 -60625.49206452
entropy T*S EENTRO = -0.00072068
eigenvalues EBANDS = -2519.92602674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.78377148 eV
energy without entropy = -387.78305079 energy(sigma->0) = -387.78353125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10810
total energy-change (2. order) :-0.3407150E+01 (-0.1142828E+00)
number of electron 674.0000009 magnetization 44.6753985
augmentation part 200.5750735 magnetization 30.5565693
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.700589 electrons x Angstroem
Tr[quadrupol] -14407.134001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014359 eV
added-field ion interaction 47.709840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71044E+00 rms(broyden)= 0.71042E+00
rms(prec ) = 0.74827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6778
1.9550 1.9550 0.8160 0.8160 0.6593 0.6593 0.4067 0.4067 0.1252 0.3317
0.2460 0.2460 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.34776222
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402674.39701179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.42375679
PAW double counting = 62215.94704637 -60593.69417260
entropy T*S EENTRO = -0.00707526
eigenvalues EBANDS = -2528.30524826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.19092151 eV
energy without entropy = -391.18384625 energy(sigma->0) = -391.18856309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) :-0.2668912E+01 (-0.3723320E-01)
number of electron 674.0000009 magnetization 42.4697644
augmentation part 200.5556079 magnetization 28.8315877
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.707212 electrons x Angstroem
Tr[quadrupol] -14406.544677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014632 eV
added-field ion interaction 48.160838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70576E+00 rms(broyden)= 0.70576E+00
rms(prec ) = 0.78781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6867
2.0784 2.0784 0.7054 0.7054 0.7445 0.7445 0.5216 0.4662 0.4662 0.1252
0.3034 0.2593 0.2276 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.79848776
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402666.60498621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.38940238
PAW double counting = 62223.65550164 -60601.49255565
entropy T*S EENTRO = -0.01042610
eigenvalues EBANDS = -2537.08927835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.85983352 eV
energy without entropy = -393.84940742 energy(sigma->0) = -393.85635815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11172
total energy-change (2. order) :-0.2866828E+01 (-0.5939958E-01)
number of electron 674.0000009 magnetization 38.9102763
augmentation part 200.5244141 magnetization 26.0535937
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.671883 electrons x Angstroem
Tr[quadrupol] -14406.437023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013206 eV
added-field ion interaction 45.754927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75305E+00 rms(broyden)= 0.75305E+00
rms(prec ) = 0.88094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7239
2.2847 2.2847 1.0321 1.0321 0.7241 0.6411 0.6411 0.4099 0.4099 0.1252
0.3528 0.2683 0.1883 0.2433 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.39400227
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402669.82487257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.32800933
PAW double counting = 62216.57238843 -60594.44003213
entropy T*S EENTRO = -0.01226530
eigenvalues EBANDS = -2532.23791252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.72666147 eV
energy without entropy = -396.71439617 energy(sigma->0) = -396.72257304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12108
total energy-change (2. order) :-0.3436709E+01 (-0.1179681E+00)
number of electron 674.0000009 magnetization 34.4838801
augmentation part 200.4528186 magnetization 22.8505367
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.591454 electrons x Angstroem
Tr[quadrupol] -14407.106890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010234 eV
added-field ion interaction 36.748443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69298E+00 rms(broyden)= 0.69297E+00
rms(prec ) = 0.81299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7609
2.5663 2.5663 1.2013 1.2013 0.6361 0.6361 0.6968 0.5380 0.4035 0.4035
0.1252 0.3177 0.2491 0.2413 0.1884 0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.39049079
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402694.49675926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.83769755
PAW double counting = 62168.83503901 -60546.32064945
entropy T*S EENTRO = -0.01787267
eigenvalues EBANDS = -2499.88533736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.16337038 eV
energy without entropy = -400.14549771 energy(sigma->0) = -400.15741282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12554
total energy-change (2. order) :-0.3510042E+01 (-0.1528599E+00)
number of electron 674.0000009 magnetization 28.2595515
augmentation part 200.2751666 magnetization 18.1860636
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.419322 electrons x Angstroem
Tr[quadrupol] -14408.802765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005144 eV
added-field ion interaction 18.546883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53030E+00 rms(broyden)= 0.53028E+00
rms(prec ) = 0.59914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8648
4.3837 2.3163 1.3584 1.3584 0.6481 0.6481 0.7368 0.7368 0.4130 0.4130
0.3902 0.1252 0.2979 0.2567 0.2329 0.1887 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.19402055
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402743.62511606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.22915323
PAW double counting = 62080.90786281 -60457.59978517
entropy T*S EENTRO = -0.01576938
eigenvalues EBANDS = -2434.25779896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.67341196 eV
energy without entropy = -403.65764258 energy(sigma->0) = -403.66815550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13181
total energy-change (2. order) :-0.4619870E+01 (-0.2272463E+00)
number of electron 674.0000009 magnetization 25.2201244
augmentation part 200.0381444 magnetization 17.5279023
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.060929 electrons x Angstroem
Tr[quadrupol] -14412.158394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction 2.513161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60078E+00 rms(broyden)= 0.60075E+00
rms(prec ) = 0.69590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8834
5.1430 2.3564 1.4075 1.4075 0.6539 0.6539 0.7245 0.7245 0.4122 0.4122
0.4487 0.1252 0.2950 0.2743 0.2368 0.2368 0.1884 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.16533339
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402815.63947813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.68280174
PAW double counting = 61959.38418410 -60335.43031951
entropy T*S EENTRO = -0.02314647
eigenvalues EBANDS = -2347.92667817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.29328204 eV
energy without entropy = -408.27013556 energy(sigma->0) = -408.28556655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11733
total energy-change (2. order) :-0.1661665E+01 (-0.5552909E-01)
number of electron 674.0000009 magnetization 24.0072819
augmentation part 199.9318290 magnetization 17.6774702
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.163625 electrons x Angstroem
Tr[quadrupol] -14414.331157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000783 eV
added-field ion interaction -6.260839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59295E+00 rms(broyden)= 0.59294E+00
rms(prec ) = 0.69773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8468
5.2149 2.3750 1.4175 1.4175 0.6557 0.6557 0.7137 0.7137 0.4550 0.4121
0.4121 0.1252 0.2838 0.2838 0.2342 0.2342 0.1883 0.2014 0.0958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.39065921
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402856.96858272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.35860290
PAW double counting = 61891.06761594 -60266.87274897
entropy T*S EENTRO = -0.02323974
eigenvalues EBANDS = -2298.40127433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.95494670 eV
energy without entropy = -409.93170697 energy(sigma->0) = -409.94720013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.5235157E+00 (-0.1154059E-01)
number of electron 674.0000009 magnetization 23.7646520
augmentation part 199.6472693 magnetization 17.4023503
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.269104 electrons x Angstroem
Tr[quadrupol] -14415.469312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002119 eV
added-field ion interaction -9.493937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69231E+00 rms(broyden)= 0.69181E+00
rms(prec ) = 0.81670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8052
5.2148 2.3788 1.4172 1.4172 0.6558 0.6558 0.7119 0.7119 0.4550 0.4120
0.4120 0.1252 0.2834 0.2834 0.2336 0.2336 0.1883 0.2014 0.0560 0.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.15622623
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402876.05885002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.96762741
PAW double counting = 61859.58253978 -60235.29873530
entropy T*S EENTRO = -0.03058271
eigenvalues EBANDS = -2276.29070882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.47846241 eV
energy without entropy = -410.44787971 energy(sigma->0) = -410.46826818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10597
total energy-change (2. order) : 0.2057378E+00 (-0.3761756E-02)
number of electron 674.0000009 magnetization 20.1309267
augmentation part 199.7853558 magnetization 14.1282829
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.260477 electrons x Angstroem
Tr[quadrupol] -14415.335914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001985 eV
added-field ion interaction -9.189602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60685E+00 rms(broyden)= 0.60681E+00
rms(prec ) = 0.72127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8512
5.6244 2.3726 1.4584 1.4584 0.6854 0.6854 0.7150 0.7150 0.6422 0.6422
0.4109 0.4109 0.3906 0.3041 0.1252 0.2566 0.2309 0.2309 0.1885 0.1985
0.1295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.46069443
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402870.68602790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.21984782
PAW double counting = 61842.51672249 -60218.16826010
entropy T*S EENTRO = -0.03025149
eigenvalues EBANDS = -2282.07947092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.27272465 eV
energy without entropy = -410.24247316 energy(sigma->0) = -410.26264082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13642
total energy-change (2. order) :-0.1716767E+01 (-0.4910738E-01)
number of electron 674.0000009 magnetization 19.0095220
augmentation part 199.5452167 magnetization 14.1862299
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.419291 electrons x Angstroem
Tr[quadrupol] -14417.541754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005143 eV
added-field ion interaction -9.788504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78384E+00 rms(broyden)= 0.78346E+00
rms(prec ) = 0.91579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8449
5.7564 2.3743 1.4762 1.4762 0.8490 0.8490 0.7287 0.7287 0.6447 0.6447
0.4114 0.4114 0.4015 0.3007 0.1252 0.2641 0.2356 0.2356 0.1884 0.1995
0.1437 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.85863400
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402892.63069404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.88530758
PAW double counting = 61776.13880753 -60151.91342655
entropy T*S EENTRO = -0.01570822
eigenvalues EBANDS = -2259.80643313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.98949181 eV
energy without entropy = -411.97378360 energy(sigma->0) = -411.98425574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11155
total energy-change (2. order) :-0.2366959E+00 (-0.6508869E-02)
number of electron 674.0000009 magnetization 18.5027865
augmentation part 199.7215834 magnetization 14.5429975
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.393791 electrons x Angstroem
Tr[quadrupol] -14417.456377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004537 eV
added-field ion interaction -6.843370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64567E+00 rms(broyden)= 0.64556E+00
rms(prec ) = 0.75694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8097
5.7316 2.3674 1.4714 1.4714 0.8224 0.8224 0.7298 0.7298 0.6433 0.6433
0.4116 0.4116 0.3997 0.1148 0.3018 0.1252 0.2645 0.2370 0.2370 0.1995
0.1884 0.1497 0.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.80437532
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402882.09908354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.58831711
PAW double counting = 61762.31607697 -60138.13303562
entropy T*S EENTRO = -0.01935730
eigenvalues EBANDS = -2273.17750168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.22618771 eV
energy without entropy = -412.20683041 energy(sigma->0) = -412.21973527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10421
total energy-change (2. order) :-0.2730873E+00 (-0.1203970E-02)
number of electron 674.0000009 magnetization 19.0518351
augmentation part 199.8789421 magnetization 15.6554248
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.396014 electrons x Angstroem
Tr[quadrupol] -14417.617149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004588 eV
added-field ion interaction -5.700447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59080E+00 rms(broyden)= 0.59051E+00
rms(prec ) = 0.67656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8117
5.6971 2.3538 1.4650 1.4650 0.6630 0.8641 0.8641 0.7378 0.7378 0.6434
0.6434 0.4125 0.4125 0.4118 0.3020 0.1252 0.2706 0.2376 0.2376 0.1884
0.2007 0.2022 0.2022 0.1427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.94724632
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402881.41897697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.32984152
PAW double counting = 61755.51354869 -60131.30095530
entropy T*S EENTRO = -0.01463077
eigenvalues EBANDS = -2275.04936953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49927501 eV
energy without entropy = -412.48464424 energy(sigma->0) = -412.49439808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10504
total energy-change (2. order) :-0.4047166E-01 (-0.7911299E-03)
number of electron 674.0000009 magnetization 18.1987772
augmentation part 199.9523257 magnetization 14.7148829
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.367693 electrons x Angstroem
Tr[quadrupol] -14417.265468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003955 eV
added-field ion interaction -4.195729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61702E+00 rms(broyden)= 0.61693E+00
rms(prec ) = 0.70389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8048
5.8324 2.3360 1.4741 1.4741 0.7535 0.7535 0.7081 0.7081 0.7380 0.7380
0.6393 0.6393 0.4122 0.4122 0.3966 0.3081 0.1252 0.2654 0.2436 0.2389
0.1885 0.2002 0.1946 0.1946 0.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.45259724
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402875.20894691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.28982944
PAW double counting = 61762.31608062 -60138.13413763
entropy T*S EENTRO = -0.01058088
eigenvalues EBANDS = -2282.73860956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.53974667 eV
energy without entropy = -412.52916579 energy(sigma->0) = -412.53621971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10987
total energy-change (2. order) :-0.1462310E+00 (-0.8847025E-03)
number of electron 674.0000009 magnetization 10.6352702
augmentation part 199.8197353 magnetization 7.2428504
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.408317 electrons x Angstroem
Tr[quadrupol] -14417.858063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004877 eV
added-field ion interaction -4.659282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61047E+00 rms(broyden)= 0.61039E+00
rms(prec ) = 0.70693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9591
7.9135 1.9974 1.9974 2.0540 1.5332 1.5332 0.8004 0.8004 0.6569 0.6569
0.6769 0.6769 0.4148 0.4148 0.3869 0.3869 0.1252 0.2751 0.2751 0.2365
0.2365 0.1980 0.1887 0.1914 0.1632 0.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.98812222
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402883.53676828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.15417037
PAW double counting = 61757.67469874 -60133.49675202
entropy T*S EENTRO = -0.01608397
eigenvalues EBANDS = -2273.94738576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.68597768 eV
energy without entropy = -412.66989371 energy(sigma->0) = -412.68061636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16462
total energy-change (2. order) :-0.1059792E+01 (-0.4039426E-01)
number of electron 674.0000009 magnetization 5.5691150
augmentation part 199.4693994 magnetization 3.6647297
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.661244 electrons x Angstroem
Tr[quadrupol] -14421.627843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012791 eV
added-field ion interaction -9.518315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71842E+00 rms(broyden)= 0.71778E+00
rms(prec ) = 0.87232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1019
11.9535 2.1888 2.1888 2.1040 1.4546 1.4546 0.8036 0.7376 0.7376 0.6614
0.6614 0.6147 0.6147 0.4124 0.4124 0.3601 0.3601 0.1252 0.2832 0.2684
0.2354 0.2354 0.1986 0.1884 0.1822 0.1680 0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.12117535
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402929.52273146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29932327
PAW double counting = 61761.57739179 -60137.97475340
entropy T*S EENTRO = 0.01764464
eigenvalues EBANDS = -2222.75784131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74577009 eV
energy without entropy = -413.76341473 energy(sigma->0) = -413.75165164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15663
total energy-change (2. order) :-0.5453433E-01 (-0.1540595E-01)
number of electron 674.0000009 magnetization 5.3470505
augmentation part 199.1997056 magnetization 4.9000291
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.768861 electrons x Angstroem
Tr[quadrupol] -14422.255395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017294 eV
added-field ion interaction -43.183156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85522E+00 rms(broyden)= 0.85450E+00
rms(prec ) = 0.10581E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0675
11.9445 2.2438 2.2438 2.1253 1.4287 1.4287 0.8397 0.7383 0.7383 0.6590
0.6590 0.5758 0.5758 0.4136 0.4136 0.3597 0.3597 0.1252 0.2799 0.2720
0.2360 0.2360 0.1985 0.1884 0.1813 0.1673 0.1466 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.45183199
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402940.11306197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18953383
PAW double counting = 61740.61621403 -60117.33643621
entropy T*S EENTRO = 0.03392608
eigenvalues EBANDS = -2178.13633319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.80030442 eV
energy without entropy = -413.83423050 energy(sigma->0) = -413.81161312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12234
total energy-change (2. order) : 0.6002900E+00 (-0.4053589E-02)
number of electron 674.0000009 magnetization 3.3371856
augmentation part 199.6144973 magnetization 3.7753777
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.706008 electrons x Angstroem
Tr[quadrupol] -14421.228218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014582 eV
added-field ion interaction -54.398179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59147E+00 rms(broyden)= 0.59016E+00
rms(prec ) = 0.69845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1062
13.2158 2.3897 2.3897 2.0750 1.3896 1.3896 0.6523 0.6523 0.7605 0.7605
0.6981 0.6764 0.6764 0.4088 0.4088 0.4112 0.4112 0.3456 0.3456 0.1252
0.2721 0.2721 0.2337 0.2337 0.1989 0.1882 0.1847 0.1679 0.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.23952084
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402928.91109223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63132687
PAW double counting = 61727.73711166 -60104.42218938
entropy T*S EENTRO = 0.01305092
eigenvalues EBANDS = -2177.98176411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.20001442 eV
energy without entropy = -413.21306533 energy(sigma->0) = -413.20436472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13871
total energy-change (2. order) :-0.1724856E+00 (-0.1465639E-01)
number of electron 674.0000009 magnetization 1.5871859
augmentation part 199.6592910 magnetization 2.3350446
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.819584 electrons x Angstroem
Tr[quadrupol] -14422.659029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019651 eV
added-field ion interaction -41.141407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62444E+00 rms(broyden)= 0.62438E+00
rms(prec ) = 0.78635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
15.2130 2.3463 2.3463 1.9960 1.4995 1.4995 0.9637 0.9637 0.7308 0.7308
0.6468 0.6468 0.5750 0.5750 0.5998 0.4109 0.4109 0.3490 0.3490 0.1252
0.2746 0.2731 0.2405 0.2304 0.2304 0.1991 0.1878 0.1861 0.1679 0.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.49122376
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402930.42276917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71712901
PAW double counting = 61736.91666768 -60113.93754002
entropy T*S EENTRO = 0.01368939
eigenvalues EBANDS = -2189.64492172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.37250006 eV
energy without entropy = -413.38618944 energy(sigma->0) = -413.37706319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15552
total energy-change (2. order) : 0.3580381E+00 (-0.3780914E-01)
number of electron 674.0000009 magnetization 2.2470375
augmentation part 199.6956823 magnetization 3.1773450
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.864147 electrons x Angstroem
Tr[quadrupol] -14424.085048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021846 eV
added-field ion interaction -30.486981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56093E+00 rms(broyden)= 0.56092E+00
rms(prec ) = 0.69264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
15.9896 2.3695 2.3695 1.9519 1.7282 1.7282 1.1052 1.1052 0.7149 0.7149
0.6485 0.6485 0.5645 0.5645 0.6323 0.4112 0.4112 0.3472 0.3430 0.3430
0.1252 0.2713 0.2713 0.2336 0.2336 0.1982 0.1982 0.1879 0.1856 0.1681
0.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.14345412
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402936.25628154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01120231
PAW double counting = 61769.59595939 -60147.18644197
entropy T*S EENTRO = 0.01455565
eigenvalues EBANDS = -2193.83093094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.01446197 eV
energy without entropy = -413.02901762 energy(sigma->0) = -413.01931385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15496
total energy-change (2. order) :-0.3615710E+00 (-0.2262418E-01)
number of electron 674.0000009 magnetization 2.4677088
augmentation part 199.6814338 magnetization 3.1986310
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.827795 electrons x Angstroem
Tr[quadrupol] -14423.353641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020047 eV
added-field ion interaction -51.432866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46636E+00 rms(broyden)= 0.46635E+00
rms(prec ) = 0.54219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
16.6413 2.6124 2.6124 1.8902 1.8495 1.8495 1.1931 1.1931 0.7408 0.7408
0.6514 0.6514 0.5324 0.5324 0.6326 0.4543 0.4112 0.4112 0.3512 0.3512
0.1252 0.2881 0.2635 0.2635 0.2329 0.2329 0.1989 0.1458 0.1881 0.1844
0.1681 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.19936844
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402939.04110344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39431901
PAW double counting = 61784.67386993 -60162.44921166
entropy T*S EENTRO = 0.01265650
eigenvalues EBANDS = -2169.65995274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.37603295 eV
energy without entropy = -413.38868945 energy(sigma->0) = -413.38025178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15863
total energy-change (2. order) :-0.2583390E+00 (-0.1145393E+00)
number of electron 674.0000009 magnetization 1.9620437
augmentation part 199.6858336 magnetization 2.6030917
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.830901 electrons x Angstroem
Tr[quadrupol] -14423.310743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020197 eV
added-field ion interaction -61.542157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49423E+00 rms(broyden)= 0.49422E+00
rms(prec ) = 0.54932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
17.0114 2.6517 2.6517 1.9245 1.8450 1.8450 1.2074 1.2074 0.7540 0.7540
0.6513 0.6513 0.5310 0.5310 0.5957 0.4101 0.4101 0.3975 0.3975 0.3431
0.3431 0.1252 0.2691 0.2691 0.2359 0.2359 0.2332 0.1989 0.1881 0.1852
0.1458 0.1680 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.08992698
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402942.70199573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54738906
PAW double counting = 61782.91293092 -60160.84781802
entropy T*S EENTRO = 0.01292660
eigenvalues EBANDS = -2155.14175279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.63437196 eV
energy without entropy = -413.64729856 energy(sigma->0) = -413.63868083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13805
total energy-change (2. order) : 0.3563619E+00 (-0.4529444E-01)
number of electron 674.0000009 magnetization 1.9771925
augmentation part 199.7074202 magnetization 2.6850989
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.828157 electrons x Angstroem
Tr[quadrupol] -14422.994780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020064 eV
added-field ion interaction -66.280774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50471E+00 rms(broyden)= 0.50470E+00
rms(prec ) = 0.55620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
17.0205 2.6499 2.6499 1.9252 1.8445 1.8445 1.2069 1.2069 0.7533 0.7533
0.6513 0.6513 0.5309 0.5309 0.5957 0.4106 0.4106 0.3925 0.3925 0.3422
0.3422 0.0226 0.1252 0.2686 0.2686 0.2362 0.2362 0.2313 0.1989 0.1881
0.1852 0.1458 0.1677 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.35144297
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402935.53163370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41899982
PAW double counting = 61771.66610068 -60149.63073878
entropy T*S EENTRO = 0.01181590
eigenvalues EBANDS = -2157.05801800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.27801009 eV
energy without entropy = -413.28982599 energy(sigma->0) = -413.28194872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10596
total energy-change (2. order) :-0.4550371E-01 (-0.7613833E-03)
number of electron 674.0000009 magnetization 1.9226508
augmentation part 199.7070861 magnetization 2.6299470
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.806650 electrons x Angstroem
Tr[quadrupol] -14422.672582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019036 eV
added-field ion interaction -66.966145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48341E+00 rms(broyden)= 0.48341E+00
rms(prec ) = 0.53592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2173
18.6281 2.5103 2.5103 1.8523 1.8523 1.7859 1.2185 1.2185 0.8743 0.8743
0.7515 0.7515 0.6510 0.6510 0.5426 0.5426 0.6019 0.5022 0.4105 0.4105
0.3592 0.3592 0.3222 0.1252 0.2712 0.2712 0.2330 0.2330 0.2364 0.1989
0.1881 0.1851 0.1458 0.1685 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.66710040
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402930.14267565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38479444
PAW double counting = 61771.78022857 -60149.70980936
entropy T*S EENTRO = 0.01206710
eigenvalues EBANDS = -2161.80924030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.32351380 eV
energy without entropy = -413.33558089 energy(sigma->0) = -413.32753616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14492
total energy-change (2. order) :-0.2738179E+00 (-0.1212081E-01)
number of electron 674.0000009 magnetization 1.5045402
augmentation part 199.7310396 magnetization 2.2099999
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.711870 electrons x Angstroem
Tr[quadrupol] -14421.644055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014825 eV
added-field ion interaction -59.097742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42584E+00 rms(broyden)= 0.42584E+00
rms(prec ) = 0.48209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
19.9722 2.4360 2.4360 1.8978 1.8978 1.7509 1.2805 1.2805 1.0651 1.0651
0.7445 0.7445 0.6511 0.6511 0.5428 0.5428 0.5898 0.4099 0.4099 0.4250
0.4250 0.3576 0.3576 0.1252 0.2810 0.2688 0.2688 0.2327 0.2327 0.2321
0.1989 0.1881 0.1850 0.1458 0.1684 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.53971456
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402899.01445979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07185660
PAW double counting = 61786.09998497 -60164.02671393
entropy T*S EENTRO = 0.01131193
eigenvalues EBANDS = -2200.77304709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.59733173 eV
energy without entropy = -413.60864365 energy(sigma->0) = -413.60110237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15149
total energy-change (2. order) : 0.1617099E+00 (-0.8005658E-02)
number of electron 674.0000009 magnetization 1.1119486
augmentation part 199.8004953 magnetization 1.7952792
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.607621 electrons x Angstroem
Tr[quadrupol] -14420.600928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010801 eV
added-field ion interaction -50.443262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38723E+00 rms(broyden)= 0.38722E+00
rms(prec ) = 0.43506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
20.6006 2.4247 2.4247 1.9553 1.9553 1.8135 1.3871 1.3871 1.0525 1.0525
0.7196 0.7196 0.6519 0.6519 0.5420 0.5420 0.5802 0.4933 0.4933 0.4093
0.4093 0.3592 0.3592 0.3110 0.1252 0.2705 0.2705 0.2426 0.2338 0.2338
0.1458 0.2100 0.1989 0.1881 0.1852 0.1684 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.19821851
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402860.62000858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81999866
PAW double counting = 61790.64969274 -60168.64605309
entropy T*S EENTRO = 0.01028849
eigenvalues EBANDS = -2247.34177954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.43562179 eV
energy without entropy = -413.44591028 energy(sigma->0) = -413.43905129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14666
total energy-change (2. order) :-0.1829469E+00 (-0.4639107E-02)
number of electron 674.0000009 magnetization 1.4185284
augmentation part 200.1891956 magnetization 1.2956384
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.518481 electrons x Angstroem
Tr[quadrupol] -14419.868046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007864 eV
added-field ion interaction -41.496140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61352E+00 rms(broyden)= 0.61216E+00
rms(prec ) = 0.62053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2176
20.7182 2.4106 2.4106 2.0419 2.0419 1.8533 1.3492 1.3492 1.0650 1.0650
0.6991 0.6991 0.6528 0.6528 0.5374 0.5374 0.5257 0.5257 0.4077 0.4077
0.4442 0.3620 0.3620 0.3270 0.1252 0.2884 0.2609 0.2609 0.2323 0.2323
0.2293 0.1989 0.1881 0.1850 0.1684 0.1684 0.1458 0.1411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.14827723
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402828.04979221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57891596
PAW double counting = 61788.28454884 -60166.32215209
entropy T*S EENTRO = 0.00153351
eigenvalues EBANDS = -2288.75392093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.61856868 eV
energy without entropy = -413.62010219 energy(sigma->0) = -413.61907985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14196
total energy-change (2. order) :-0.9890633E+00 (-0.5137211E-01)
number of electron 674.0000009 magnetization 1.4711137
augmentation part 200.1816279 magnetization 1.2887913
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.485657 electrons x Angstroem
Tr[quadrupol] -14419.640312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006900 eV
added-field ion interaction -37.420076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52134E+00 rms(broyden)= 0.52126E+00
rms(prec ) = 0.53006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
20.9314 2.3813 2.3813 1.9826 1.9826 1.8772 1.3193 1.3193 1.0609 1.0609
0.6510 0.6510 0.5792 0.5792 0.5775 0.5775 0.6015 0.6015 0.4121 0.4121
0.4317 0.4317 0.4316 0.3890 0.3182 0.3182 0.1252 0.2701 0.2701 0.2339
0.2339 0.2362 0.1458 0.1989 0.1883 0.1853 0.1853 0.1683 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.22530538
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402819.10347242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09701526
PAW double counting = 61788.58296584 -60166.59139692
entropy T*S EENTRO = 0.00075485
eigenvalues EBANDS = -2302.31282503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.60763202 eV
energy without entropy = -414.60838687 energy(sigma->0) = -414.60788364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13034
total energy-change (2. order) :-0.4050890E+00 (-0.2368179E-01)
number of electron 674.0000009 magnetization 1.0351125
augmentation part 200.1666628 magnetization 0.8580740
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.525233 electrons x Angstroem
Tr[quadrupol] -14419.985589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008071 eV
added-field ion interaction -40.469386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47942E+00 rms(broyden)= 0.47942E+00
rms(prec ) = 0.48747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2076
21.4427 2.2868 2.2868 1.9419 1.9419 1.8222 1.3069 1.3069 0.9375 0.9375
1.0378 1.0378 0.6501 0.6501 0.5587 0.5587 0.6156 0.6156 0.5590 0.5590
0.5530 0.4099 0.4099 0.3611 0.3611 0.3136 0.1252 0.2735 0.2674 0.2502
0.2331 0.2331 0.2316 0.1458 0.1989 0.1881 0.1847 0.1682 0.1682 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.17482470
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402829.38017106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92488511
PAW double counting = 61785.05429020 -60163.07471158
entropy T*S EENTRO = 0.00069430
eigenvalues EBANDS = -2289.20655375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01272106 eV
energy without entropy = -415.01341536 energy(sigma->0) = -415.01295249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13376
total energy-change (2. order) :-0.1961777E+00 (-0.1425815E-01)
number of electron 674.0000009 magnetization 0.7992185
augmentation part 200.1537101 magnetization 0.7293335
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.606572 electrons x Angstroem
Tr[quadrupol] -14420.713998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010764 eV
added-field ion interaction -46.736656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46164E+00 rms(broyden)= 0.46163E+00
rms(prec ) = 0.46928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
21.7250 2.2247 2.2247 2.0478 2.0478 1.7055 1.2260 1.2260 1.3244 1.3244
1.0004 1.0004 0.7206 0.7206 0.6504 0.6504 0.5541 0.5541 0.5692 0.5692
0.5350 0.4098 0.4098 0.3619 0.3619 0.1252 0.3016 0.2925 0.2675 0.2627
0.2627 0.2338 0.2338 0.2330 0.1989 0.1458 0.1881 0.1847 0.1682 0.1682
0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.90486138
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402847.27249253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78710256
PAW double counting = 61782.27107352 -60160.38783223
entropy T*S EENTRO = 0.00101381
eigenvalues EBANDS = -2265.00664629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20889876 eV
energy without entropy = -415.20991257 energy(sigma->0) = -415.20923670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13589
total energy-change (2. order) :-0.3314299E+00 (-0.1928486E-01)
number of electron 674.0000009 magnetization 0.6419949
augmentation part 199.8336584 magnetization 1.3589735
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.671786 electrons x Angstroem
Tr[quadrupol] -14421.310544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013203 eV
added-field ion interaction -51.761406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28729E+00 rms(broyden)= 0.28516E+00
rms(prec ) = 0.33867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
22.1054 2.1759 2.1759 2.2184 2.2184 1.5182 1.5182 1.2917 1.2917 1.4215
0.9853 0.9853 0.7765 0.7765 0.6483 0.6483 0.5544 0.5544 0.5968 0.5968
0.5899 0.4107 0.4107 0.4216 0.3534 0.3534 0.1252 0.2994 0.2994 0.2631
0.2631 0.2508 0.2340 0.2340 0.2329 0.1458 0.1989 0.1881 0.1847 0.1682
0.1682 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.87767316
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402862.04873852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57003996
PAW double counting = 61782.84066370 -60161.04932805
entropy T*S EENTRO = 0.00470432
eigenvalues EBANDS = -2245.22936420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54032862 eV
energy without entropy = -415.54503294 energy(sigma->0) = -415.54189672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12893
total energy-change (2. order) :-0.1713719E+00 (-0.1799778E-02)
number of electron 674.0000009 magnetization 0.5167428
augmentation part 200.1733075 magnetization 0.5070572
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.606152 electrons x Angstroem
Tr[quadrupol] -14420.630547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010749 eV
added-field ion interaction -44.895755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42646E+00 rms(broyden)= 0.42562E+00
rms(prec ) = 0.43909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2237
22.4415 2.5235 2.5235 2.1308 2.1308 1.4885 1.4885 1.5672 1.5672 1.1588
0.9933 0.9933 0.8786 0.8786 0.6473 0.6473 0.5557 0.5557 0.5771 0.5771
0.5563 0.4827 0.4103 0.4103 0.3767 0.3767 0.3530 0.1252 0.3020 0.2699
0.2699 0.2408 0.2327 0.2327 0.2315 0.1458 0.1991 0.1991 0.1881 0.1850
0.1682 0.1682 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.74577747
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402836.12557352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33895372
PAW double counting = 61789.22899012 -60167.54026453
entropy T*S EENTRO = 0.00092678
eigenvalues EBANDS = -2277.85453160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71170055 eV
energy without entropy = -415.71262733 energy(sigma->0) = -415.71200948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13092
total energy-change (2. order) :-0.1979880E+00 (-0.5020560E-02)
number of electron 674.0000009 magnetization 0.6294503
augmentation part 200.1958805 magnetization 0.6270539
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.581315 electrons x Angstroem
Tr[quadrupol] -14420.194946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009886 eV
added-field ion interaction -41.321725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38000E+00 rms(broyden)= 0.37997E+00
rms(prec ) = 0.39081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
22.6802 2.6158 2.6158 2.0831 2.0831 1.6201 1.6201 1.6664 1.6664 1.0445
1.0445 1.0905 0.9010 0.9010 0.6463 0.6463 0.5577 0.5577 0.6107 0.6107
0.5566 0.5566 0.4791 0.4102 0.4102 0.3589 0.3589 0.1252 0.3071 0.2927
0.2749 0.2614 0.2345 0.2345 0.2401 0.2333 0.2188 0.1458 0.1989 0.1881
0.1848 0.1682 0.1682 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.32067049
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402819.77492996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07847658
PAW double counting = 61799.27128665 -60177.76371099
entropy T*S EENTRO = 0.00025164
eigenvalues EBANDS = -2297.53575402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90968859 eV
energy without entropy = -415.90994023 energy(sigma->0) = -415.90977247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13298
total energy-change (2. order) :-0.2644571E+00 (-0.7284269E-02)
number of electron 674.0000009 magnetization 1.7054976
augmentation part 200.2133242 magnetization 1.6614795
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.561405 electrons x Angstroem
Tr[quadrupol] -14419.641233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009220 eV
added-field ion interaction -38.231471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30371E+00 rms(broyden)= 0.30371E+00
rms(prec ) = 0.31022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
21.6906 2.4575 1.6801 1.6801 1.8368 1.8368 1.8728 1.2447 1.2447 0.9783
0.9783 0.5548 0.5548 0.6965 0.6965 0.6640 0.6640 0.4733 0.4733 0.5219
0.4043 0.4043 0.1468 0.1468 0.3457 0.3325 0.3145 0.3029 0.2790 0.1800
0.1800 0.1675 0.1689 0.1713 0.1862 0.1981 0.2315 0.2315 0.2450 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.41158975
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402803.31994906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74719599
PAW double counting = 61804.15006306 -60182.78080563
entropy T*S EENTRO = -0.00012041
eigenvalues EBANDS = -2316.87614043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17414573 eV
energy without entropy = -416.17402532 energy(sigma->0) = -416.17410559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14263
total energy-change (2. order) :-0.1854150E+00 (-0.7186117E-02)
number of electron 674.0000009 magnetization 1.5182156
augmentation part 200.2135830 magnetization 1.2460938
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.495411 electrons x Angstroem
Tr[quadrupol] -14418.749629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007180 eV
added-field ion interaction -32.259194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23041E+00 rms(broyden)= 0.23041E+00
rms(prec ) = 0.23650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
21.9213 2.5275 1.8699 1.8699 1.6505 1.6505 1.9004 1.1845 1.1845 1.0454
1.0454 0.5743 0.5743 0.6637 0.6637 0.6320 0.6320 0.5112 0.5112 0.4851
0.4851 0.4085 0.2248 0.2248 0.1101 0.3361 0.3361 0.3207 0.3022 0.2802
0.2456 0.2420 0.2306 0.2306 0.2234 0.1607 0.1879 0.1688 0.1688 0.1713
0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.38590772
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402785.04416492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52962567
PAW double counting = 61819.49228550 -60198.19729616
entropy T*S EENTRO = 0.00002295
eigenvalues EBANDS = -2341.01996253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35956076 eV
energy without entropy = -416.35958371 energy(sigma->0) = -416.35956841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10942
total energy-change (2. order) :-0.2388100E-01 (-0.3204957E-03)
number of electron 674.0000009 magnetization 1.2462667
augmentation part 200.2212004 magnetization 1.0146164
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.475215 electrons x Angstroem
Tr[quadrupol] -14418.572535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006607 eV
added-field ion interaction -29.526246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20473E+00 rms(broyden)= 0.20473E+00
rms(prec ) = 0.21143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
22.4727 2.5537 2.1503 2.1503 2.1796 1.5014 1.5014 1.2590 1.2590 1.1304
1.1304 0.7933 0.7933 0.5503 0.5503 0.6705 0.6705 0.6305 0.6305 0.5225
0.4374 0.4374 0.4087 0.2006 0.2006 0.1287 0.3370 0.3370 0.2999 0.2999
0.2804 0.1594 0.1688 0.1688 0.1713 0.1981 0.1883 0.2707 0.2308 0.2333
0.2404 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.11942936
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402777.37488728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50725488
PAW double counting = 61820.42900263 -60199.14697426
entropy T*S EENTRO = -0.00020227
eigenvalues EBANDS = -2351.41108583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38344176 eV
energy without entropy = -416.38323948 energy(sigma->0) = -416.38337433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11933
total energy-change (2. order) :-0.8531815E-01 (-0.7341693E-03)
number of electron 674.0000009 magnetization 1.0873932
augmentation part 200.2347737 magnetization 0.9171515
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.433984 electrons x Angstroem
Tr[quadrupol] -14418.111896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005510 eV
added-field ion interaction -25.669588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16514E+00 rms(broyden)= 0.16514E+00
rms(prec ) = 0.17406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
22.6671 2.2857 2.2857 2.5636 2.3404 1.5064 1.5064 1.3986 1.3986 1.1194
1.1194 0.8512 0.8512 0.5658 0.5658 0.6713 0.6713 0.6350 0.6350 0.5677
0.4274 0.4274 0.4453 0.4081 0.1629 0.1629 0.3433 0.3433 0.3017 0.3017
0.2798 0.1671 0.1671 0.1679 0.1690 0.1722 0.1882 0.1981 0.2526 0.2307
0.2324 0.2405 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.97718381
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402762.35904362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42514737
PAW double counting = 61823.17456492 -60201.90167514
entropy T*S EENTRO = -0.00051238
eigenvalues EBANDS = -2370.27844588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46875991 eV
energy without entropy = -416.46824753 energy(sigma->0) = -416.46858912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12359
total energy-change (2. order) :-0.1115661E+00 (-0.9543072E-03)
number of electron 674.0000009 magnetization 0.9990437
augmentation part 200.2447001 magnetization 0.8637767
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.385689 electrons x Angstroem
Tr[quadrupol] -14417.352986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004352 eV
added-field ion interaction -22.813006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12310E+00 rms(broyden)= 0.12310E+00
rms(prec ) = 0.13544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2322
22.7759 2.4222 2.4222 2.5471 2.5471 1.5329 1.5329 1.6336 1.6336 1.1918
1.1918 0.7958 0.7958 0.5758 0.5758 0.7779 0.7779 0.6792 0.6792 0.5902
0.5902 0.4527 0.4527 0.4061 0.3462 0.3462 0.1704 0.1704 0.3044 0.2987
0.2987 0.2791 0.1647 0.1647 0.1681 0.1689 0.1875 0.1980 0.2306 0.2324
0.2400 0.2496 0.2468 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.83492394
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402743.39881129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30950585
PAW double counting = 61825.06861121 -60203.76861184
entropy T*S EENTRO = -0.00031890
eigenvalues EBANDS = -2392.11964597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58032598 eV
energy without entropy = -416.58000708 energy(sigma->0) = -416.58021968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13043
total energy-change (2. order) :-0.1310697E+00 (-0.1117949E-02)
number of electron 674.0000009 magnetization 0.9965499
augmentation part 200.2500440 magnetization 0.8697154
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.334462 electrons x Angstroem
Tr[quadrupol] -14416.380046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003273 eV
added-field ion interaction -18.785119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90073E-01 rms(broyden)= 0.90070E-01
rms(prec ) = 0.10741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0997
15.3271 2.7250 2.7250 2.3522 2.3522 1.8206 1.3901 1.3901 1.1381 1.1381
1.0666 0.6711 0.6711 0.7859 0.7159 0.7159 0.6316 0.5307 0.5307 0.4536
0.4536 0.1296 0.1296 0.3361 0.3361 0.3261 0.1667 0.1725 0.1725 0.1699
0.1969 0.2086 0.2086 0.2988 0.2988 0.2844 0.2570 0.2279 0.2405 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.86388977
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402720.59330208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16937816
PAW double counting = 61827.26180617 -60205.92230672
entropy T*S EENTRO = 0.00005340
eigenvalues EBANDS = -2418.98493543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71139571 eV
energy without entropy = -416.71144911 energy(sigma->0) = -416.71141351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11939
total energy-change (2. order) :-0.7592411E-01 (-0.5418156E-03)
number of electron 674.0000009 magnetization 0.8866705
augmentation part 200.2491296 magnetization 0.7526032
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.303097 electrons x Angstroem
Tr[quadrupol] -14415.676119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002688 eV
added-field ion interaction -16.119156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73551E-01 rms(broyden)= 0.73550E-01
rms(prec ) = 0.89920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1083
15.4739 2.3385 2.3385 2.7329 2.7329 2.4978 1.3811 1.3811 1.1385 1.1385
0.9702 0.9702 0.6855 0.6855 0.7166 0.7166 0.7039 0.5303 0.5303 0.5359
0.4813 0.1239 0.1239 0.3756 0.3292 0.3292 0.3238 0.1665 0.1707 0.1707
0.1700 0.2978 0.2913 0.1980 0.2259 0.2259 0.2763 0.2227 0.2574 0.2406
0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.53043777
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402705.69755453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06798737
PAW double counting = 61831.88208518 -60210.54193192
entropy T*S EENTRO = 0.00016138
eigenvalues EBANDS = -2436.52252608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78731982 eV
energy without entropy = -416.78748120 energy(sigma->0) = -416.78737361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11701
total energy-change (2. order) :-0.6398580E-01 (-0.3248141E-03)
number of electron 674.0000009 magnetization 0.6375320
augmentation part 200.2482347 magnetization 0.5194998
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.286420 electrons x Angstroem
Tr[quadrupol] -14415.153837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002400 eV
added-field ion interaction -14.377685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68030E-01 rms(broyden)= 0.68029E-01
rms(prec ) = 0.79962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
15.7637 3.3732 2.3477 2.3477 2.5797 2.5797 1.3823 1.3823 1.1188 1.1188
1.0665 1.0665 0.6772 0.6772 0.7502 0.7502 0.7474 0.5515 0.5294 0.5294
0.4934 0.4407 0.1205 0.1205 0.3417 0.3417 0.3320 0.3095 0.1658 0.1696
0.1696 0.1701 0.2972 0.1983 0.2892 0.2287 0.2287 0.2729 0.2237 0.2560
0.2403 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.27219683
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402695.08945007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98111886
PAW double counting = 61835.53466639 -60214.20594786
entropy T*S EENTRO = 0.00007980
eigenvalues EBANDS = -2448.83799059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85130562 eV
energy without entropy = -416.85138543 energy(sigma->0) = -416.85133223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11966
total energy-change (2. order) :-0.5363752E-01 (-0.3494477E-03)
number of electron 674.0000009 magnetization 0.3670455
augmentation part 200.2483383 magnetization 0.2947387
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.279510 electrons x Angstroem
Tr[quadrupol] -14414.784612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002286 eV
added-field ion interaction -13.196862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64965E-01 rms(broyden)= 0.64964E-01
rms(prec ) = 0.75438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1386
16.1527 3.6840 2.7702 2.7702 2.3398 2.3398 1.3888 1.3888 1.2824 1.1449
1.1449 1.0033 0.6803 0.6803 0.7867 0.7867 0.7963 0.6010 0.6010 0.5347
0.5347 0.4931 0.1259 0.1259 0.3819 0.3323 0.3323 0.3267 0.3078 0.1657
0.1696 0.1696 0.1701 0.2900 0.2883 0.1980 0.2268 0.2268 0.2187 0.2402
0.2402 0.2558 0.2636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.45313435
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402687.42970754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90794571
PAW double counting = 61837.54204520 -60216.22630584
entropy T*S EENTRO = -0.00005053
eigenvalues EBANDS = -2457.64602551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90494314 eV
energy without entropy = -416.90489261 energy(sigma->0) = -416.90492630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13261
total energy-change (2. order) :-0.6544544E-01 (-0.9655871E-03)
number of electron 674.0000009 magnetization -0.0525358
augmentation part 200.2474081 magnetization -0.0823361
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.268532 electrons x Angstroem
Tr[quadrupol] -14414.321584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002110 eV
added-field ion interaction -11.877334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69268E-01 rms(broyden)= 0.69267E-01
rms(prec ) = 0.79209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
16.9294 4.0370 3.0553 3.0553 2.3574 2.3574 1.3778 1.3778 1.6393 1.1458
1.1458 0.9855 0.9855 0.6754 0.6754 0.7629 0.7629 0.6885 0.6885 0.5225
0.5225 0.5277 0.4986 0.1282 0.1282 0.3688 0.3295 0.3295 0.3190 0.3110
0.1655 0.1699 0.1699 0.1704 0.2900 0.2838 0.1981 0.2221 0.2221 0.2208
0.2407 0.2407 0.2581 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.77283781
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402678.23598725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83704820
PAW double counting = 61837.70471701 -60216.37844416
entropy T*S EENTRO = -0.00017104
eigenvalues EBANDS = -2468.16441017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97038859 eV
energy without entropy = -416.97021754 energy(sigma->0) = -416.97033157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12954
total energy-change (2. order) :-0.4963481E-01 (-0.6164436E-03)
number of electron 674.0000009 magnetization -0.2267271
augmentation part 200.2471102 magnetization -0.1805913
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.279059 electrons x Angstroem
Tr[quadrupol] -14414.164833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002278 eV
added-field ion interaction -10.677756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70983E-01 rms(broyden)= 0.70982E-01
rms(prec ) = 0.79640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0875
12.6532 4.2227 2.0056 2.0056 2.2633 2.2161 2.2161 1.4155 1.4155 1.0183
1.0183 0.6962 0.6962 0.8517 0.8517 0.7971 0.6044 0.6044 0.5143 0.5143
0.4170 0.1306 0.1306 0.3417 0.3417 0.3375 0.3163 0.1658 0.1697 0.1697
0.1704 0.2254 0.2254 0.2168 0.2921 0.2788 0.2406 0.2406 0.2569 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.97224687
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402674.46353685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76324969
PAW double counting = 61834.10375281 -60212.76727814
entropy T*S EENTRO = -0.00020004
eigenvalues EBANDS = -2473.12227875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02002340 eV
energy without entropy = -417.01982336 energy(sigma->0) = -417.01995672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11816
total energy-change (2. order) :-0.2088617E-01 (-0.2556148E-03)
number of electron 674.0000009 magnetization -0.1192109
augmentation part 200.2445921 magnetization -0.0457149
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.307056 electrons x Angstroem
Tr[quadrupol] -14414.384640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002758 eV
added-field ion interaction -10.832871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66070E-01 rms(broyden)= 0.66069E-01
rms(prec ) = 0.73821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1077
12.6328 5.1807 2.7033 1.9971 1.9971 2.1604 2.1604 1.4617 1.4617 1.0270
1.0270 0.6943 0.6943 0.8728 0.8728 0.8067 0.5940 0.5940 0.5825 0.5431
0.4979 0.1315 0.1315 0.3824 0.3458 0.3458 0.3343 0.1655 0.1699 0.1699
0.1705 0.2177 0.2177 0.2178 0.2909 0.3006 0.2430 0.2430 0.2719 0.2499
0.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.81665223
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402679.39074321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72128620
PAW double counting = 61828.81661456 -60207.47409409
entropy T*S EENTRO = -0.00009658
eigenvalues EBANDS = -2468.02454968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04090956 eV
energy without entropy = -417.04081298 energy(sigma->0) = -417.04087737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11515
total energy-change (2. order) :-0.1636550E-01 (-0.1881197E-03)
number of electron 674.0000009 magnetization -0.0537543
augmentation part 200.2382910 magnetization -0.0128752
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.326470 electrons x Angstroem
Tr[quadrupol] -14414.432281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003118 eV
added-field ion interaction -12.491866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58221E-01 rms(broyden)= 0.58220E-01
rms(prec ) = 0.65547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
12.5953 6.1188 2.7675 2.2182 2.2182 1.9928 1.9928 1.4917 1.4917 1.0439
1.0439 0.7056 0.7056 0.9087 0.9087 0.8689 0.6057 0.6057 0.6173 0.5299
0.5299 0.1295 0.1295 0.4290 0.3457 0.3457 0.3567 0.3316 0.1660 0.1701
0.1701 0.1703 0.2984 0.2150 0.2150 0.2179 0.2818 0.2436 0.2436 0.2693
0.2498 0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.15729764
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402683.54985875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69391117
PAW double counting = 61825.95795215 -60204.59304986
entropy T*S EENTRO = -0.00008161
eigenvalues EBANDS = -2462.21746681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05727507 eV
energy without entropy = -417.05719346 energy(sigma->0) = -417.05724787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11453
total energy-change (2. order) :-0.1989863E-01 (-0.1663489E-03)
number of electron 674.0000009 magnetization -0.0218016
augmentation part 200.2340594 magnetization -0.0004965
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.346279 electrons x Angstroem
Tr[quadrupol] -14414.442422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003508 eV
added-field ion interaction -15.316138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50077E-01 rms(broyden)= 0.50076E-01
rms(prec ) = 0.57300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
12.5520 6.9741 2.7390 1.9968 1.9968 2.2322 2.2322 1.4865 1.4865 1.2640
0.9501 0.9501 0.9006 0.9006 0.7211 0.7211 0.6160 0.6160 0.6193 0.6193
0.5427 0.4884 0.1288 0.1288 0.3767 0.3462 0.3462 0.3369 0.1662 0.1699
0.1699 0.1704 0.3057 0.2262 0.2262 0.2149 0.2924 0.2793 0.2384 0.2384
0.2423 0.2551 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.33263528
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402687.69093037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66257106
PAW double counting = 61823.47988195 -60202.10144222
entropy T*S EENTRO = -0.00005519
eigenvalues EBANDS = -2455.25385522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07717370 eV
energy without entropy = -417.07711850 energy(sigma->0) = -417.07715530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10599
total energy-change (2. order) :-0.2533436E-01 (-0.6461016E-04)
number of electron 674.0000009 magnetization -0.0135130
augmentation part 200.2315918 magnetization 0.0002178
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.356915 electrons x Angstroem
Tr[quadrupol] -14414.264377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003727 eV
added-field ion interaction -20.046164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44389E-01 rms(broyden)= 0.44388E-01
rms(prec ) = 0.51795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1446
12.6329 7.7866 2.7371 2.2962 2.2962 1.7422 1.7422 1.6069 1.6069 1.2614
0.7767 0.7767 0.9799 0.9799 0.9741 0.8932 0.7025 0.7025 0.6465 0.5965
0.5965 0.4871 0.4871 0.1253 0.1253 0.3726 0.3236 0.3236 0.3311 0.1664
0.1698 0.1698 0.1702 0.2146 0.2254 0.2254 0.2935 0.2935 0.2344 0.2485
0.2485 0.2794 0.2574 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.60239026
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402689.37631626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63305805
PAW double counting = 61823.32694007 -60201.94797106
entropy T*S EENTRO = -0.00004245
eigenvalues EBANDS = -2448.83458769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10250806 eV
energy without entropy = -417.10246561 energy(sigma->0) = -417.10249391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10162
total energy-change (2. order) :-0.2342433E-01 (-0.4456982E-04)
number of electron 674.0000009 magnetization -0.0256499
augmentation part 200.2309512 magnetization -0.0137230
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.363446 electrons x Angstroem
Tr[quadrupol] -14413.698851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003864 eV
added-field ion interaction -31.256828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41338E-01 rms(broyden)= 0.41338E-01
rms(prec ) = 0.48980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0148
9.2870 3.7946 2.6714 2.6714 2.1870 2.1870 1.3920 1.3920 1.3338 1.3338
0.7484 0.7484 0.9423 0.7793 0.7793 0.7556 0.7556 0.6227 0.5079 0.5079
0.5284 0.1080 0.1080 0.3984 0.3322 0.3322 0.3519 0.1676 0.1701 0.1713
0.1950 0.3007 0.2773 0.2773 0.2293 0.2293 0.2543 0.2543 0.2555 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.39158895
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402689.53944729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60922090
PAW double counting = 61824.54176375 -60203.16736759
entropy T*S EENTRO = -0.00003381
eigenvalues EBANDS = -2437.45567832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12593239 eV
energy without entropy = -417.12589858 energy(sigma->0) = -417.12592112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10443
total energy-change (2. order) :-0.1113999E-01 (-0.2441801E-04)
number of electron 674.0000009 magnetization -0.0313304
augmentation part 200.2299730 magnetization -0.0187888
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.374378 electrons x Angstroem
Tr[quadrupol] -14413.475645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004100 eV
added-field ion interaction -37.781979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39987E-01 rms(broyden)= 0.39987E-01
rms(prec ) = 0.47859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0290
10.2629 3.7934 2.6670 2.6670 2.1650 2.1650 1.3747 1.3747 1.3510 1.3510
0.7660 0.7660 1.0081 0.9257 0.9257 0.6907 0.6907 0.6265 0.4655 0.4655
0.5710 0.5289 0.1078 0.1078 0.3886 0.3583 0.3583 0.1678 0.1699 0.1730
0.1925 0.1925 0.3119 0.2936 0.2253 0.2786 0.2495 0.2495 0.2512 0.2512
0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.86620190
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402691.78025586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59789417
PAW double counting = 61825.42483253 -60204.05575668
entropy T*S EENTRO = -0.00000475
eigenvalues EBANDS = -2428.68400471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13707238 eV
energy without entropy = -417.13706762 energy(sigma->0) = -417.13707079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9646
total energy-change (2. order) :-0.2808123E-02 (-0.1095450E-04)
number of electron 674.0000009 magnetization -0.0312719
augmentation part 200.2289833 magnetization -0.0183433
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.382239 electrons x Angstroem
Tr[quadrupol] -14413.390607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004274 eV
added-field ion interaction -40.856251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39115E-01 rms(broyden)= 0.39115E-01
rms(prec ) = 0.46823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0404
11.0695 3.7556 2.6513 2.6513 2.1159 2.1159 1.3208 1.3208 1.7405 1.1977
1.1977 0.7727 0.7727 0.9996 0.9996 0.6688 0.6688 0.5165 0.5165 0.6684
0.6219 0.5284 0.1108 0.1108 0.3907 0.3610 0.3610 0.1897 0.1897 0.1678
0.1699 0.1772 0.1772 0.3171 0.2976 0.2852 0.2838 0.2327 0.2351 0.2589
0.2589 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.79175579
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402693.35515785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59336848
PAW double counting = 61825.92222507 -60204.55677795
entropy T*S EENTRO = 0.00002490
eigenvalues EBANDS = -2424.02933994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13988050 eV
energy without entropy = -417.13990540 energy(sigma->0) = -417.13988880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10287
total energy-change (2. order) : 0.5598088E-03 (-0.2066280E-04)
number of electron 674.0000009 magnetization -0.0051878
augmentation part 200.2272035 magnetization 0.0064193
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.394586 electrons x Angstroem
Tr[quadrupol] -14413.460357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004555 eV
added-field ion interaction -42.175894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37298E-01 rms(broyden)= 0.37298E-01
rms(prec ) = 0.44699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0414
11.3951 3.8117 2.7019 2.7019 2.0270 2.0270 1.8976 1.2931 1.2931 1.3112
1.3112 0.7823 0.7823 0.9769 0.9769 0.6739 0.6739 0.7129 0.5557 0.5557
0.6233 0.5485 0.1129 0.1129 0.4104 0.3687 0.3687 0.3513 0.3173 0.3005
0.2817 0.2739 0.2644 0.2512 0.2479 0.2303 0.1974 0.1974 0.1787 0.1787
0.1700 0.1663 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.47183241
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402696.39017892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59088927
PAW double counting = 61825.72856104 -60204.36449559
entropy T*S EENTRO = 0.00001868
eigenvalues EBANDS = -2419.66996860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13932069 eV
energy without entropy = -417.13933937 energy(sigma->0) = -417.13932692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9505
total energy-change (2. order) : 0.1343395E-02 (-0.1406666E-04)
number of electron 674.0000009 magnetization -0.0101712
augmentation part 200.2251743 magnetization -0.0044348
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.404398 electrons x Angstroem
Tr[quadrupol] -14413.522490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004784 eV
added-field ion interaction -43.224727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35974E-01 rms(broyden)= 0.35974E-01
rms(prec ) = 0.43027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0451
11.8980 3.8338 2.6678 2.6678 2.0621 2.0621 2.0179 1.2745 1.2745 1.2447
1.2447 0.8143 0.8143 1.0235 1.0235 0.7020 0.7020 0.7524 0.5558 0.5558
0.6349 0.6190 0.5024 0.1068 0.1068 0.3892 0.3670 0.3590 0.3489 0.3101
0.2840 0.2811 0.2678 0.2508 0.2508 0.2374 0.2228 0.2180 0.1894 0.1703
0.1703 0.1659 0.1698 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.42276972
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402699.01815544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59049762
PAW double counting = 61825.59360257 -60204.22838035
entropy T*S EENTRO = 0.00004358
eigenvalues EBANDS = -2415.99237601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13797730 eV
energy without entropy = -417.13802087 energy(sigma->0) = -417.13799182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7843
total energy-change (2. order) : 0.5208136E-03 (-0.4233584E-05)
number of electron 674.0000009 magnetization -0.0505877
augmentation part 200.2243802 magnetization -0.0436356
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.410350 electrons x Angstroem
Tr[quadrupol] -14413.626761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004926 eV
added-field ion interaction -42.636540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35436E-01 rms(broyden)= 0.35436E-01
rms(prec ) = 0.42371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0018
11.3489 3.6224 2.3567 1.9867 1.9867 1.7083 1.7083 1.0839 1.0839 1.2227
1.0325 1.0325 0.8263 0.1277 0.1277 0.6477 0.5829 0.5829 0.5742 0.5742
0.5286 0.5286 0.4878 0.1127 0.3987 0.3787 0.1693 0.1693 0.1693 0.1665
0.3332 0.3332 0.2306 0.2340 0.2849 0.2849 0.2733 0.2502 0.2653 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.01081545
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402700.62838191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58972376
PAW double counting = 61825.28930046 -60203.92353684
entropy T*S EENTRO = 0.00004837
eigenvalues EBANDS = -2414.96944678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13745648 eV
energy without entropy = -417.13750485 energy(sigma->0) = -417.13747260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) :-0.2349331E-02 (-0.2431856E-04)
number of electron 674.0000009 magnetization -0.0629866
augmentation part 200.2271002 magnetization -0.0465810
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.398100 electrons x Angstroem
Tr[quadrupol] -14413.538291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004636 eV
added-field ion interaction -41.363795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37746E-01 rms(broyden)= 0.37746E-01
rms(prec ) = 0.45070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9960
11.4478 3.6942 2.3572 2.0643 2.0643 1.7259 1.7259 1.1059 1.1059 1.2495
1.0392 1.0392 0.8177 0.1571 0.1571 0.6184 0.5715 0.5715 0.5524 0.5524
0.5786 0.5786 0.5207 0.4077 0.1168 0.3755 0.3395 0.3336 0.1843 0.1640
0.1684 0.1684 0.1691 0.2899 0.2899 0.2841 0.2343 0.2640 0.2463 0.2503
0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.28385050
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402697.21623072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59033701
PAW double counting = 61825.50604172 -60204.14187390
entropy T*S EENTRO = 0.00005048
eigenvalues EBANDS = -2419.65600192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13980581 eV
energy without entropy = -417.13985629 energy(sigma->0) = -417.13982264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9201
total energy-change (2. order) : 0.1894389E-02 (-0.1824297E-04)
number of electron 674.0000009 magnetization -0.0658684
augmentation part 200.2246838 magnetization -0.0457923
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.413217 electrons x Angstroem
Tr[quadrupol] -14413.774909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004995 eV
added-field ion interaction -40.468732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35947E-01 rms(broyden)= 0.35947E-01
rms(prec ) = 0.42819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0036
11.8694 3.6958 2.4796 2.0756 2.0756 1.7578 1.7578 1.0709 1.0709 1.2391
1.1341 1.1341 0.8170 0.8170 0.6421 0.6421 0.2522 0.2522 0.6377 0.4750
0.4750 0.5491 0.5118 0.1020 0.4098 0.3768 0.1480 0.3381 0.3328 0.1870
0.1799 0.1647 0.1695 0.1675 0.3088 0.2868 0.2868 0.2354 0.2693 0.2463
0.2546 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.17855420
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402701.34682505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58762993
PAW double counting = 61825.15432721 -60203.79045800
entropy T*S EENTRO = 0.00005455
eigenvalues EBANDS = -2416.41521529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13791142 eV
energy without entropy = -417.13796597 energy(sigma->0) = -417.13792961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10237
total energy-change (2. order) : 0.2288452E-02 (-0.2558638E-04)
number of electron 674.0000009 magnetization -0.0644322
augmentation part 200.2221885 magnetization -0.0434733
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.428535 electrons x Angstroem
Tr[quadrupol] -14414.015001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005372 eV
added-field ion interaction -39.411683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34664E-01 rms(broyden)= 0.34664E-01
rms(prec ) = 0.40880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0107
12.0491 3.6589 2.4791 2.3881 2.3881 1.7153 1.5665 1.5665 0.9759 0.9759
1.3016 1.1006 0.9387 0.4304 0.4304 0.7147 0.6409 0.6409 0.6283 0.6283
0.4620 0.4620 0.4149 0.4004 0.1098 0.3712 0.3474 0.3201 0.3201 0.1662
0.1662 0.1659 0.1695 0.1695 0.1904 0.1799 0.2863 0.2842 0.2701 0.2349
0.2540 0.2484 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.23522565
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402705.40773944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58578598
PAW double counting = 61824.32359691 -60202.95772005
entropy T*S EENTRO = 0.00007424
eigenvalues EBANDS = -2413.40886728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13562297 eV
energy without entropy = -417.13569722 energy(sigma->0) = -417.13564772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10756
total energy-change (2. order) : 0.3482580E-02 (-0.2918154E-04)
number of electron 674.0000009 magnetization -0.0627248
augmentation part 200.2188428 magnetization -0.0413497
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.448679 electrons x Angstroem
Tr[quadrupol] -14414.384762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005889 eV
added-field ion interaction -37.248308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33162E-01 rms(broyden)= 0.33162E-01
rms(prec ) = 0.38562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0288
12.0786 3.3179 3.3179 2.5555 2.0097 2.0097 1.8200 1.8200 1.3107 0.7161
0.7161 1.1342 0.9966 0.6661 0.6661 0.7916 0.6730 0.6730 0.5868 0.5868
0.6203 0.6002 0.0747 0.0747 0.4757 0.4137 0.3717 0.1673 0.1673 0.1696
0.1808 0.1881 0.1966 0.3406 0.3338 0.3094 0.3094 0.2349 0.2866 0.2825
0.2699 0.2457 0.2511 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.39808380
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402710.98278319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58534256
PAW double counting = 61823.37225455 -60202.00464416
entropy T*S EENTRO = 0.00008592
eigenvalues EBANDS = -2409.99450089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13214039 eV
energy without entropy = -417.13222631 energy(sigma->0) = -417.13216903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7530
total energy-change (2. order) : 0.1235139E-02 (-0.3916149E-05)
number of electron 674.0000009 magnetization -0.0573242
augmentation part 200.2178098 magnetization -0.0363896
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.454977 electrons x Angstroem
Tr[quadrupol] -14414.513073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006056 eV
added-field ion interaction -36.413658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32371E-01 rms(broyden)= 0.32371E-01
rms(prec ) = 0.37659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9756
11.0673 2.8923 2.2726 2.2726 1.9385 1.7180 0.7581 0.7581 1.3955 1.3233
1.2110 0.9002 0.7487 0.7487 0.8062 0.6892 0.6892 0.4771 0.4771 0.5588
0.4478 0.4302 0.1112 0.3687 0.1651 0.1683 0.1727 0.1727 0.1860 0.3176
0.3176 0.3324 0.3037 0.2839 0.2839 0.2392 0.2475 0.2555 0.2555 0.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.23256763
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402712.81998698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58520191
PAW double counting = 61823.00373316 -60201.63570747
entropy T*S EENTRO = 0.00009787
eigenvalues EBANDS = -2408.99083239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13090525 eV
energy without entropy = -417.13100312 energy(sigma->0) = -417.13093788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15869
total energy-change (2. order) : 0.3867620E-01 (-0.6851025E-03)
number of electron 674.0000009 magnetization -0.0368035
augmentation part 200.2058897 magnetization -0.0231456
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.514611 electrons x Angstroem
Tr[quadrupol] -14415.480174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007747 eV
added-field ion interaction -33.509387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28699E-01 rms(broyden)= 0.28696E-01
rms(prec ) = 0.31337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9894
11.5008 2.9523 2.2663 2.2663 1.9596 1.8216 0.7253 0.7253 1.4122 1.4122
1.2864 0.9110 0.8893 0.7042 0.7042 0.7490 0.7490 0.5108 0.5108 0.6308
0.5516 0.4789 0.0747 0.4137 0.3686 0.3304 0.3304 0.1738 0.1720 0.1662
0.1680 0.1863 0.3298 0.3132 0.2899 0.2772 0.2653 0.2389 0.2549 0.2470
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.13514757
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402730.12235743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61285376
PAW double counting = 61819.10298605 -60197.73487353
entropy T*S EENTRO = 0.00010565
eigenvalues EBANDS = -2394.58011214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09222905 eV
energy without entropy = -417.09233471 energy(sigma->0) = -417.09226427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13703
total energy-change (2. order) :-0.7193657E-02 (-0.1560235E-03)
number of electron 674.0000009 magnetization -0.0302913
augmentation part 200.1988393 magnetization -0.0221798
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.548814 electrons x Angstroem
Tr[quadrupol] -14416.120735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008811 eV
added-field ion interaction -29.186767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19833E-01 rms(broyden)= 0.19829E-01
rms(prec ) = 0.21561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9978
11.8245 3.0179 2.2486 2.2486 2.0474 1.9690 1.5573 1.5573 0.7360 0.7360
1.2914 0.9741 0.9025 0.7614 0.7614 0.6738 0.6738 0.5212 0.5212 0.6458
0.5960 0.0732 0.4646 0.3947 0.3947 0.3686 0.1662 0.1678 0.1720 0.1740
0.1836 0.3442 0.3254 0.3131 0.2389 0.2455 0.2455 0.2904 0.2615 0.2685
0.2761 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.45670261
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402739.06720915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59366389
PAW double counting = 61817.67225789 -60196.30129263
entropy T*S EENTRO = 0.00019307
eigenvalues EBANDS = -2389.94775940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09942271 eV
energy without entropy = -417.09961578 energy(sigma->0) = -417.09948707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12234
total energy-change (2. order) :-0.5391349E-02 (-0.6626963E-04)
number of electron 674.0000009 magnetization -0.0212223
augmentation part 200.1929230 magnetization -0.0147831
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.575045 electrons x Angstroem
Tr[quadrupol] -14415.611085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009674 eV
added-field ion interaction -46.023152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13205E-01 rms(broyden)= 0.13202E-01
rms(prec ) = 0.14336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9949
11.9087 3.0361 2.2296 2.0566 2.0566 1.9941 1.6618 1.6618 1.3315 0.7046
0.7046 0.9728 0.8995 0.7595 0.7595 0.6522 0.6522 0.5947 0.5947 0.6916
0.6540 0.5965 0.0793 0.4708 0.4181 0.1661 0.1686 0.1719 0.1744 0.1801
0.3681 0.3374 0.3374 0.3281 0.3011 0.3011 0.2359 0.2456 0.2456 0.2769
0.2769 0.2668 0.2572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.61945563
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402746.14174257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58241953
PAW double counting = 61817.03640354 -60195.66507083
entropy T*S EENTRO = 0.00025084
eigenvalues EBANDS = -2366.03055121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10481406 eV
energy without entropy = -417.10506490 energy(sigma->0) = -417.10489767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10247
total energy-change (2. order) :-0.3863208E-02 (-0.2351359E-04)
number of electron 674.0000009 magnetization -0.0121408
augmentation part 200.1889995 magnetization -0.0069137
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.588576 electrons x Angstroem
Tr[quadrupol] -14415.369741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010134 eV
added-field ion interaction -54.130388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78479E-02 rms(broyden)= 0.78451E-02
rms(prec ) = 0.84322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9976
11.9297 3.0418 2.6874 2.0427 1.7456 1.7456 1.8051 1.8051 1.3255 0.6298
0.6298 0.9327 0.9327 1.0158 0.9176 0.7523 0.7523 0.7369 0.5574 0.5574
0.6622 0.6064 0.4999 0.0785 0.4272 0.3889 0.3889 0.3649 0.3649 0.1794
0.1660 0.1683 0.1743 0.1710 0.3292 0.3075 0.2319 0.2447 0.2447 0.2588
0.2588 0.2672 0.2773 0.2908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.51175860
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402749.73699467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57406563
PAW double counting = 61816.73126631 -60195.35682909
entropy T*S EENTRO = 0.00029293
eigenvalues EBANDS = -2354.32625800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10867727 eV
energy without entropy = -417.10897020 energy(sigma->0) = -417.10877491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7908
total energy-change (2. order) :-0.3465448E-02 (-0.5546023E-05)
number of electron 674.0000009 magnetization -0.0061194
augmentation part 200.1887312 magnetization -0.0021931
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.586613 electrons x Angstroem
Tr[quadrupol] -14415.246532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010067 eV
added-field ion interaction -55.700114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54350E-02 rms(broyden)= 0.54344E-02
rms(prec ) = 0.60363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0275
11.1731 3.2624 2.8772 2.2342 2.2342 1.9372 1.5331 0.5389 0.5389 1.2994
1.1877 1.0333 0.8895 0.8895 0.7432 0.7432 0.7942 0.6705 0.5985 0.5379
0.0639 0.4136 0.4136 0.3867 0.1663 0.1690 0.1727 0.1808 0.3625 0.3314
0.3314 0.2360 0.2765 0.2765 0.2475 0.2905 0.2674 0.2674 0.2747 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.94210021
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402748.85588776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56660587
PAW double counting = 61817.19260687 -60195.81446060
entropy T*S EENTRO = 0.00027990
eigenvalues EBANDS = -2353.63740822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11214272 eV
energy without entropy = -417.11242262 energy(sigma->0) = -417.11223602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8171
total energy-change (2. order) :-0.2900045E-02 (-0.5853636E-05)
number of electron 674.0000009 magnetization -0.0032666
augmentation part 200.1885385 magnetization -0.0008837
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.585403 electrons x Angstroem
Tr[quadrupol] -14415.233691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010026 eV
added-field ion interaction -55.585277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42986E-02 rms(broyden)= 0.42982E-02
rms(prec ) = 0.48736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0278
11.2095 3.3256 3.3256 2.1909 2.1909 1.9373 1.5592 1.3021 1.1804 0.5554
0.5554 1.0156 1.0156 0.8728 0.7544 0.7544 0.7634 0.6700 0.5645 0.5645
0.0655 0.5169 0.4040 0.4040 0.3947 0.1663 0.1689 0.1722 0.1804 0.3320
0.3320 0.3106 0.2360 0.2745 0.2745 0.2475 0.2883 0.2684 0.2684 0.2715
0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.05697864
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402748.33783551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55963994
PAW double counting = 61817.58719374 -60196.20574876
entropy T*S EENTRO = 0.00028438
eigenvalues EBANDS = -2354.26957620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11504276 eV
energy without entropy = -417.11532714 energy(sigma->0) = -417.11513755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6822
total energy-change (2. order) :-0.3261131E-03 (-0.1671583E-05)
number of electron 674.0000009 magnetization -0.0013462
augmentation part 200.1875538 magnetization 0.0002897
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.588796 electrons x Angstroem
Tr[quadrupol] -14415.350613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010142 eV
added-field ion interaction -54.150681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32404E-02 rms(broyden)= 0.32398E-02
rms(prec ) = 0.36328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0319
11.3011 3.6234 3.6234 2.1834 2.1834 1.9427 1.5861 1.2969 1.2058 0.5493
0.5493 1.0527 1.0527 0.8766 0.7727 0.7727 0.7362 0.6650 0.6179 0.6179
0.5386 0.0659 0.4154 0.4154 0.3883 0.1686 0.1663 0.1722 0.1797 0.3330
0.3295 0.3295 0.2222 0.2762 0.2762 0.2894 0.2458 0.2491 0.2572 0.2644
0.2741 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.49145875
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402749.23825351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55865706
PAW double counting = 61817.56275331 -60196.18120774
entropy T*S EENTRO = 0.00030069
eigenvalues EBANDS = -2354.80309845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11536887 eV
energy without entropy = -417.11566956 energy(sigma->0) = -417.11546910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6701
total energy-change (2. order) :-0.3575273E-03 (-0.2017619E-05)
number of electron 674.0000009 magnetization 0.0032835
augmentation part 200.1863700 magnetization 0.0043284
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.592686 electrons x Angstroem
Tr[quadrupol] -14415.472664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010277 eV
added-field ion interaction -52.740067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21836E-02 rms(broyden)= 0.21822E-02
rms(prec ) = 0.23847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0389
11.2887 4.4703 3.4228 2.1924 2.1924 2.0298 1.6366 1.2921 1.2401 0.5374
0.5374 1.0044 0.9298 0.9298 0.7903 0.7903 0.8133 0.8133 0.6750 0.5709
0.5709 0.0659 0.4645 0.3948 0.3948 0.3979 0.1662 0.1684 0.1723 0.1749
0.1839 0.3315 0.3315 0.3057 0.2774 0.2774 0.2362 0.2467 0.2886 0.2568
0.2671 0.2671 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.90193827
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402750.25038107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55742272
PAW double counting = 61817.40812731 -60196.02599783
entropy T*S EENTRO = 0.00031114
eigenvalues EBANDS = -2355.20116795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11572640 eV
energy without entropy = -417.11603754 energy(sigma->0) = -417.11583011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6814
total energy-change (2. order) :-0.5436172E-03 (-0.1798674E-05)
number of electron 674.0000009 magnetization 0.0041509
augmentation part 200.1853733 magnetization 0.0043104
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.595217 electrons x Angstroem
Tr[quadrupol] -14415.581984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010364 eV
added-field ion interaction -51.189376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11207E-02 rms(broyden)= 0.11183E-02
rms(prec ) = 0.11732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0401
11.2485 4.8306 3.1718 2.2192 2.2192 2.0719 1.6455 1.3865 1.2789 0.5152
0.5152 1.0669 1.0669 1.0930 0.7814 0.7814 0.8730 0.7755 0.6776 0.5855
0.5855 0.5268 0.0658 0.4213 0.4213 0.3983 0.3606 0.1661 0.1661 0.1702
0.1727 0.1813 0.3312 0.3312 0.2290 0.2799 0.2799 0.2952 0.2864 0.2466
0.2557 0.2557 0.2670 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.45254072
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402750.84353920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55568251
PAW double counting = 61817.29860334 -60195.91519628
entropy T*S EENTRO = 0.00033531
eigenvalues EBANDS = -2356.15871742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11627002 eV
energy without entropy = -417.11660533 energy(sigma->0) = -417.11638179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5886
total energy-change (2. order) :-0.2833513E-03 (-0.7150745E-06)
number of electron 674.0000009 magnetization 0.0040274
augmentation part 200.1860548 magnetization 0.0039385
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.592590 electrons x Angstroem
Tr[quadrupol] -14415.649126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010273 eV
added-field ion interaction -49.195411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13920E-02 rms(broyden)= 0.13914E-02
rms(prec ) = 0.15959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0336
10.5265 4.7402 2.9635 2.2446 1.6882 1.6882 1.5265 1.5265 1.2550 1.2130
0.8857 0.8318 0.7703 0.7703 0.4065 0.4065 0.6463 0.5928 0.5928 0.0695
0.5320 0.4362 0.4362 0.4181 0.1666 0.1733 0.1689 0.1809 0.3716 0.3500
0.3342 0.2936 0.2936 0.2982 0.2347 0.2780 0.2542 0.2542 0.2617 0.2617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.44659722
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402750.07669525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55535237
PAW double counting = 61817.43366322 -60196.05028365
entropy T*S EENTRO = 0.00032241
eigenvalues EBANDS = -2358.91953070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11655337 eV
energy without entropy = -417.11687578 energy(sigma->0) = -417.11666084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4852
total energy-change (2. order) :-0.2329774E-03 (-0.3886895E-06)
number of electron 674.0000009 magnetization 0.0055280
augmentation part 200.1856186 magnetization 0.0054703
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.594005 electrons x Angstroem
Tr[quadrupol] -14415.661151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010322 eV
added-field ion interaction -49.312850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85180E-03 rms(broyden)= 0.85084E-03
rms(prec ) = 0.98640E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0563
10.5258 5.3042 3.2662 2.4038 1.7798 1.7798 1.4055 1.4055 1.4122 1.3229
0.9330 0.9330 0.8225 0.7631 0.6573 0.5981 0.5981 0.5530 0.5530 0.0755
0.3791 0.3791 0.5089 0.4132 0.1666 0.1735 0.1688 0.1808 0.3732 0.3732
0.3502 0.3342 0.2361 0.2765 0.2765 0.2983 0.2859 0.2500 0.2665 0.2651
0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.32910909
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402750.41284396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55466426
PAW double counting = 61817.34243079 -60195.95884497
entropy T*S EENTRO = 0.00032882
eigenvalues EBANDS = -2358.46565139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11678635 eV
energy without entropy = -417.11711517 energy(sigma->0) = -417.11689595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6155
total energy-change (2. order) :-0.2508806E-03 (-0.8033618E-06)
number of electron 674.0000009 magnetization 0.0053826
augmentation part 200.1848906 magnetization 0.0050326
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.596410 electrons x Angstroem
Tr[quadrupol] -14415.771332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010406 eV
added-field ion interaction -47.733088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36163E-03 rms(broyden)= 0.35745E-03
rms(prec ) = 0.39910E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0765
10.5200 6.2285 3.3255 2.3941 2.0484 1.7847 1.4781 1.4781 1.4803 1.2960
0.9695 0.8741 0.8189 0.8189 0.7413 0.6651 0.6211 0.3736 0.3736 0.5842
0.5384 0.0773 0.4562 0.4562 0.4034 0.3717 0.1723 0.1665 0.1683 0.1807
0.3504 0.3341 0.2189 0.2994 0.2926 0.2926 0.2850 0.2470 0.2470 0.2688
0.2567 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.90878697
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402750.98958607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55401054
PAW double counting = 61817.26278206 -60195.87897996
entropy T*S EENTRO = 0.00034297
eigenvalues EBANDS = -2359.46841476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11703723 eV
energy without entropy = -417.11738020 energy(sigma->0) = -417.11715155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4934
total energy-change (2. order) :-0.1906219E-03 (-0.3103635E-06)
number of electron 674.0000009 magnetization 0.0049763
augmentation part 200.1847663 magnetization 0.0045465
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.596747 electrons x Angstroem
Tr[quadrupol] -14415.863565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010418 eV
added-field ion interaction -45.979625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38529E-03 rms(broyden)= 0.38332E-03
rms(prec ) = 0.43918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0746
10.5623 6.5172 3.2724 2.3427 2.1962 1.7475 1.4628 1.4628 1.4927 1.2952
0.9823 0.9823 0.9368 0.7734 0.7438 0.6798 0.6183 0.6033 0.3714 0.3714
0.5498 0.4762 0.4762 0.0781 0.4341 0.3928 0.3727 0.1727 0.1660 0.1682
0.1805 0.3499 0.2080 0.3345 0.3016 0.3016 0.2430 0.2430 0.2876 0.2770
0.2594 0.2594 0.2606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.66223830
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402750.99445986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55339649
PAW double counting = 61817.24085423 -60195.85690150
entropy T*S EENTRO = 0.00034936
eigenvalues EBANDS = -2361.21672589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11722785 eV
energy without entropy = -417.11757721 energy(sigma->0) = -417.11734431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3817
total energy-change (2. order) :-0.6908165E-04 (-0.1051391E-06)
number of electron 674.0000009 magnetization 0.0030921
augmentation part 200.1848537 magnetization 0.0026733
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.596400 electrons x Angstroem
Tr[quadrupol] -14415.949958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010406 eV
added-field ion interaction -44.173464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35060E-03 rms(broyden)= 0.34887E-03
rms(prec ) = 0.38430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0893
10.5647 6.5738 3.5971 2.4905 2.4180 1.6759 1.6759 1.4557 1.4557 1.3685
1.2444 0.9771 0.9546 0.8217 0.7594 0.6762 0.0778 0.3695 0.3695 0.6141
0.6065 0.5178 0.5178 0.5213 0.5213 0.4116 0.1804 0.1714 0.1660 0.1678
0.1957 0.3728 0.3516 0.3412 0.3316 0.2260 0.2994 0.2994 0.2870 0.2767
0.2479 0.2569 0.2569 0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.46841194
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402750.85001687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55321152
PAW double counting = 61817.26290179 -60195.87885963
entropy T*S EENTRO = 0.00034690
eigenvalues EBANDS = -2363.16731360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11729693 eV
energy without entropy = -417.11764383 energy(sigma->0) = -417.11741257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4316
total energy-change (2. order) :-0.8024337E-04 (-0.1374575E-06)
number of electron 674.0000009 magnetization 0.0021976
augmentation part 200.1849376 magnetization 0.0020402
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.596043 electrons x Angstroem
Tr[quadrupol] -14416.037190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010393 eV
added-field ion interaction -42.368606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32017E-03 rms(broyden)= 0.31823E-03
rms(prec ) = 0.33885E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0016
9.0320 4.4618 2.5774 1.9987 1.8287 1.8287 1.6014 1.6014 1.3007 1.1526
0.9435 0.9435 0.8159 0.8159 0.7518 0.6514 0.6514 0.6652 0.5901 0.5373
0.0657 0.4404 0.3916 0.3916 0.3634 0.1667 0.1667 0.1745 0.1796 0.1940
0.3390 0.2190 0.3156 0.3028 0.2937 0.2789 0.2506 0.2574 0.2590 0.2659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.27328217
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402750.70306563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55310562
PAW double counting = 61817.27148252 -60195.88733213
entropy T*S EENTRO = 0.00034519
eigenvalues EBANDS = -2365.11921593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11737718 eV
energy without entropy = -417.11772237 energy(sigma->0) = -417.11749224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3903
total energy-change (2. order) : 0.4307480E-04 (-0.1403206E-06)
number of electron 674.0000009 magnetization 0.0018074
augmentation part 200.1852349 magnetization 0.0018032
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.595017 electrons x Angstroem
Tr[quadrupol] -14416.118917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010358 eV
added-field ion interaction -40.520409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25161E-03 rms(broyden)= 0.24857E-03
rms(prec ) = 0.30264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0095
9.0576 4.4658 3.3765 2.3614 1.8722 1.6165 1.5354 1.5354 1.2908 1.1495
0.9536 0.9536 0.8262 0.8262 0.7464 0.6556 0.6556 0.6680 0.5952 0.5642
0.0614 0.4561 0.3980 0.3980 0.1666 0.1666 0.1741 0.1796 0.1941 0.3730
0.3637 0.3358 0.2185 0.3158 0.2917 0.2843 0.2512 0.2729 0.2570 0.2593
0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.12151470
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402750.43021379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55334419
PAW double counting = 61817.32435100 -60195.94034180
entropy T*S EENTRO = 0.00033657
eigenvalues EBANDS = -2367.24034599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11733410 eV
energy without entropy = -417.11767067 energy(sigma->0) = -417.11744629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) :-0.3215199E-04 (-0.2620328E-07)
number of electron 674.0000009 magnetization 0.0014671
augmentation part 200.1851896 magnetization 0.0014688
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.595127 electrons x Angstroem
Tr[quadrupol] -14416.119656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010361 eV
added-field ion interaction -40.527896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17788E-03 rms(broyden)= 0.17449E-03
rms(prec ) = 0.21679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0384
9.1824 4.4797 4.1070 2.5185 1.9557 1.6206 1.6206 1.6057 1.3255 1.1570
1.1570 1.0510 0.8731 0.8731 0.7930 0.7540 0.6632 0.6032 0.6032 0.5593
0.0652 0.4752 0.4596 0.3977 0.3977 0.1666 0.1662 0.1745 0.1797 0.1924
0.3625 0.2174 0.3422 0.3179 0.3179 0.2913 0.2800 0.2512 0.2563 0.2600
0.2687 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.11402425
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402750.44063022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55319746
PAW double counting = 61817.30738519 -60195.92329499
entropy T*S EENTRO = 0.00033866
eigenvalues EBANDS = -2367.22240763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11736625 eV
energy without entropy = -417.11770491 energy(sigma->0) = -417.11747914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3098
total energy-change (2. order) :-0.1981627E-04 (-0.3331168E-07)
number of electron 674.0000009 magnetization 0.0009043
augmentation part 200.1850765 magnetization 0.0008875
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.595517 electrons x Angstroem
Tr[quadrupol] -14416.213035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010375 eV
added-field ion interaction -38.777643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87796E-04 rms(broyden)= 0.80409E-04
rms(prec ) = 0.88892E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0607
9.1682 5.6065 4.0482 2.7485 2.1304 1.6433 1.3730 1.3730 1.5109 1.2786
1.1954 1.1954 0.9425 0.8356 0.7824 0.7178 0.7178 0.6754 0.0549 0.6043
0.5591 0.5357 0.4643 0.3973 0.3973 0.1665 0.1660 0.1746 0.1774 0.1862
0.3683 0.3654 0.3393 0.2174 0.3160 0.3060 0.2909 0.2800 0.2508 0.2541
0.2601 0.2679 0.2679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.86426312
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402750.52009837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55304496
PAW double counting = 61817.31204676 -60195.92795062
entropy T*S EENTRO = 0.00034092
eigenvalues EBANDS = -2368.89305385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11738607 eV
energy without entropy = -417.11772699 energy(sigma->0) = -417.11749971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3033
total energy-change (2. order) :-0.1490407E-04 (-0.2666445E-07)
number of electron 674.0000009 magnetization 0.0004399
augmentation part 200.1850824 magnetization 0.0004634
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.595529 electrons x Angstroem
Tr[quadrupol] -14416.393080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010375 eV
added-field ion interaction -35.224772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91518E-04 rms(broyden)= 0.84726E-04
rms(prec ) = 0.11206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0820
9.2426 6.5266 4.0322 2.7241 2.1971 1.6781 1.3885 1.3885 1.5110 1.3600
1.2087 1.2087 0.9844 0.8957 0.8006 0.8006 0.6960 0.6960 0.6261 0.6261
0.5622 0.0545 0.4645 0.4425 0.4141 0.4141 0.3907 0.3642 0.1838 0.1790
0.1746 0.1664 0.1657 0.2176 0.3351 0.3153 0.3029 0.2893 0.2805 0.2510
0.2536 0.2606 0.2655 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.41713439
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402750.50240723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55299367
PAW double counting = 61817.33892965 -60195.95482100
entropy T*S EENTRO = 0.00034085
eigenvalues EBANDS = -2372.46359231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11740097 eV
energy without entropy = -417.11774182 energy(sigma->0) = -417.11751459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) :-0.1559652E-04 (-0.3972380E-07)
number of electron 674.0000009 magnetization 0.0003347
augmentation part 200.1850603 magnetization 0.0004004
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.595740 electrons x Angstroem
Tr[quadrupol] -14417.114622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010383 eV
added-field ion interaction -21.017626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16500E-03 rms(broyden)= 0.16133E-03
rms(prec ) = 0.23442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0924
8.8119 6.6040 3.9818 2.4171 2.2079 1.5298 1.5298 1.2910 1.2910 1.2881
0.9306 0.9306 0.9680 0.8535 0.7882 0.7025 0.6437 0.0516 0.5748 0.5427
0.4896 0.4667 0.4108 0.3807 0.1649 0.1670 0.1835 0.1777 0.1783 0.2177
0.3483 0.3346 0.3204 0.2957 0.2957 0.2849 0.2725 0.2645 0.2510 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.62427318
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402750.50893647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55297070
PAW double counting = 61817.34571059 -60195.96157049
entropy T*S EENTRO = 0.00034075
eigenvalues EBANDS = -2386.66422586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11741657 eV
energy without entropy = -417.11775732 energy(sigma->0) = -417.11753015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2841
total energy-change (2. order) :-0.2655921E-05 (-0.1292841E-07)
number of electron 674.0000009 magnetization 0.0003347
augmentation part 200.1850603 magnetization 0.0004004
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.595775 electrons x Angstroem
Tr[quadrupol] -14417.475329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010384 eV
added-field ion interaction -13.908601 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.73329646
Ewald energy TEWEN = 352709.54338770
-Hartree energ DENC = -402750.50939400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55297298
PAW double counting = 61817.34539060 -60195.96124981
entropy T*S EENTRO = 0.00034129
eigenvalues EBANDS = -2393.77279777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11741923 eV
energy without entropy = -417.11776051 energy(sigma->0) = -417.11753299
--------------------------------------------------------------------------------------------------------
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 -73.6185 2 -73.6097 3 -73.6102 4 -73.6118 5 -73.6213
6 -73.6163 7 -73.6161 8 -73.6195 9 -73.6204 10 -73.6088
11 -73.6184 12 -73.6034 13 -73.6157 14 -73.6015 15 -73.6255
16 -73.6156 17 -74.1298 18 -74.1439 19 -74.1339 20 -74.1301
21 -74.1232 22 -74.1351 23 -74.1345 24 -74.1530 25 -74.1367
26 -74.1256 27 -74.1283 28 -74.1278 29 -74.1315 30 -74.1329
31 -74.1306 32 -74.1471 33 -74.1888 34 -74.1278 35 -74.1572
36 -74.1407 37 -74.1191 38 -74.1238 39 -74.1279 40 -74.1237
41 -74.1446 42 -74.1285 43 -74.1318 44 -74.1356 45 -74.1230
46 -74.1328 47 -74.1469 48 -74.1189 49 -73.7795 50 -73.5790
51 -73.6359 52 -73.6000 53 -73.6501 54 -73.6063 55 -73.6316
56 -73.6215 57 -73.6079 58 -73.6275 59 -73.6168 60 -73.6275
61 -73.6464 62 -73.6583 63 -73.6196 64 -73.6283 65 -40.1549
66 -39.8521 67 -39.4194 68 -39.7476 69 -76.8189 70 -75.9765
71 -77.4266 72 -77.3345 73 -95.4983
E-fermi : 0.0346 XC(G=0): -5.1407 alpha+bet : -5.4045
Fermi energy: 0.0345759106
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1969 1.00000
2 -21.7977 1.00000
3 -21.2501 1.00000
4 -20.4912 1.00000
5 -11.2251 1.00000
6 -9.5712 1.00000
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315 -0.2467 1.00000
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317 -0.1655 1.00000
318 -0.1409 1.00000
319 -0.0980 1.00057
320 -0.0962 1.00068
321 -0.0942 1.00082
322 0.0119 0.84349
323 0.0152 0.80257
324 0.0635 0.09023
325 0.0638 0.08723
326 0.0654 0.07293
327 0.0704 0.03472
328 0.0727 0.02013
329 0.0762 0.00213
330 0.0804 -0.01425
331 0.0813 -0.01684
332 0.0838 -0.02353
333 0.0902 -0.03325
334 0.0932 -0.03502
335 0.1040 -0.03217
336 0.1344 -0.00810
337 0.1353 -0.00764
338 0.1362 -0.00718
339 0.1885 -0.00006
340 0.2715 -0.00000
341 0.2881 -0.00000
342 0.2959 -0.00000
343 0.3015 -0.00000
344 0.3104 -0.00000
345 0.3141 -0.00000
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347 0.3307 -0.00000
348 0.3328 -0.00000
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350 0.3394 -0.00000
351 0.3417 -0.00000
352 0.3432 -0.00000
353 0.3795 -0.00000
354 0.4478 -0.00000
355 0.6138 -0.00000
356 0.6150 -0.00000
357 0.6195 -0.00000
358 0.6467 -0.00000
359 0.6474 -0.00000
360 0.6481 -0.00000
361 0.7317 -0.00000
362 0.9789 -0.00000
363 0.9886 -0.00000
364 1.0204 -0.00000
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366 2.1004 0.00000
367 2.1014 0.00000
368 2.1024 0.00000
369 2.1044 0.00000
370 2.1064 0.00000
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380 2.6240 0.00000
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383 2.6415 0.00000
384 2.6669 0.00000
385 2.6933 0.00000
386 2.7679 0.00000
387 2.7761 0.00000
388 2.7869 0.00000
389 3.1105 0.00000
390 3.1183 0.00000
391 3.1257 0.00000
392 3.7070 0.00000
393 3.7328 0.00000
394 3.7454 0.00000
395 3.7537 0.00000
396 3.7867 0.00000
397 3.8367 0.00000
398 4.0398 0.00000
399 4.5062 0.00000
400 4.6053 0.00000
401 4.6071 0.00000
402 4.6526 0.00000
403 4.6999 0.00000
404 4.7204 0.00000
405 4.8365 0.00000
406 5.0785 0.00000
407 5.2291 0.00000
408 5.4511 0.00000
409 5.5550 0.00000
410 5.5876 0.00000
411 5.5947 0.00000
412 5.6158 0.00000
413 5.6519 0.00000
414 5.6819 0.00000
415 5.7155 0.00000
416 5.8010 0.00000
417 5.9521 0.00000
418 6.0119 0.00000
419 6.0440 0.00000
420 6.0863 0.00000
421 6.1332 0.00000
422 6.1475 0.00000
423 6.1628 0.00000
424 6.2101 0.00000
425 6.2415 0.00000
426 6.2889 0.00000
427 6.4703 0.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.69848
E6 (eV) : -19.9310
E8 (eV) : -17.7675
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65228 1353.65228 1353.65228
Ewald 388344.44957387584.23891************ -487.86296 -176.09460 59.43705
Hartree398686.69361398089.65486************ -304.77564 -120.91180 84.62931
E(xc) -2990.68112 -2991.29642 -3010.12974 -0.70237 -0.21023 -0.11980
Local ************************805044.52710 773.56845 298.92508 -141.24152
n-local 306.77548 307.42155 244.85518 -0.86375 -1.06272 -0.77723
augment 3335.99301 3335.84935 3451.81578 0.64067 -0.26156 -0.54446
Kinetic 9846.58648 9849.38857 10190.20151 19.16604 -2.17410 -2.68920
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66943 -39.61860 -26.65035 0.02457 0.02146 -0.01988
-------------------------------------------------------------------------------------
Total -65.99602 -65.75217 3.04556 -0.80498 -1.76846 -1.32573
in kB -34.18970 -34.06337 1.57777 -0.41703 -0.91616 -0.68680
external pressure = -22.23 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.419E+00 -.214E+01 0.287E+04 -.427E+00 0.214E+01 -.287E+04 0.898E-02 0.272E-02 -.105E+01 0.192E-03 0.104E-03 -.229E-02
0.379E+00 -.308E+00 0.287E+04 -.394E+00 0.344E+00 -.287E+04 0.159E-01 -.392E-01 -.101E+01 0.152E-05 -.719E-04 -.233E-02
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0.105E+01 -.753E+00 0.288E+04 -.105E+01 0.792E+00 -.288E+04 0.179E-02 -.379E-01 -.105E+01 0.127E-03 0.141E-03 -.221E-02
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0.813E-01 0.246E+01 0.287E+04 -.770E-01 -.244E+01 -.287E+04 -.477E-02 -.170E-01 -.101E+01 0.473E-04 0.690E-05 -.227E-02
0.251E+00 0.101E+01 0.286E+04 -.244E+00 -.103E+01 -.286E+04 -.893E-02 0.127E-01 -.995E+00 -.184E-03 -.452E-04 -.250E-02
0.119E+01 0.189E+01 0.287E+04 -.119E+01 -.188E+01 -.287E+04 0.117E-02 -.158E-01 -.100E+01 -.180E-03 -.165E-03 -.248E-02
0.173E+00 -.231E+01 0.106E+04 -.180E+00 0.231E+01 -.106E+04 0.848E-02 -.449E-02 -.381E+00 -.128E-03 -.672E-04 -.653E-02
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0.369E+01 0.133E+01 0.107E+04 -.367E+01 -.130E+01 -.107E+04 -.148E-01 -.243E-01 -.357E+00 -.266E-03 0.601E-04 -.689E-02
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0.315E+01 0.151E+01 0.108E+04 -.317E+01 -.151E+01 -.108E+04 0.199E-01 0.569E-03 -.300E+00 0.243E-03 0.295E-03 -.698E-02
0.306E+01 -.464E+01 0.107E+04 -.308E+01 0.461E+01 -.107E+04 0.224E-01 0.254E-01 -.362E+00 0.104E-03 0.155E-03 -.671E-02
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0.258E+00 0.608E+00 0.105E+04 -.290E+00 -.624E+00 -.105E+04 0.309E-01 0.202E-01 -.425E+00 0.138E-03 -.510E-04 -.675E-02
0.635E+00 0.663E+01 0.106E+04 -.676E+00 -.664E+01 -.106E+04 0.375E-01 0.226E-01 -.377E+00 0.296E-03 0.483E-04 -.705E-02
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0.132E+02 0.191E+02 -.760E+03 -.129E+02 -.190E+02 0.760E+03 -.195E+00 -.819E-01 0.469E-01 0.269E-04 0.836E-04 -.712E-02
0.160E+02 -.545E+01 -.739E+03 -.160E+02 0.543E+01 0.739E+03 0.198E-01 0.191E-01 0.352E+00 -.258E-03 0.458E-03 -.683E-02
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0.195E+01 -.439E+01 -.771E+03 -.197E+01 0.437E+01 0.770E+03 0.262E-01 0.222E-01 0.407E+00 -.270E-03 0.302E-03 -.667E-02
0.213E+01 0.148E+02 -.784E+03 -.212E+01 -.148E+02 0.783E+03 -.763E-02 0.223E-01 0.358E+00 0.226E-03 -.522E-03 -.689E-02
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0.265E+01 0.572E+01 -.787E+03 -.266E+01 -.574E+01 0.787E+03 0.179E-01 0.362E-01 0.393E+00 -.129E-03 -.481E-03 -.700E-02
0.710E+01 -.606E+01 -.778E+03 -.709E+01 0.612E+01 0.778E+03 -.130E-01 -.539E-01 0.412E+00 -.137E-03 -.110E-03 -.662E-02
-.171E+02 -.815E+01 -.742E+03 0.171E+02 0.813E+01 0.742E+03 0.255E-01 0.212E-01 0.322E+00 0.160E-03 0.280E-03 -.696E-02
-.103E+02 0.156E+02 -.741E+03 0.103E+02 -.157E+02 0.741E+03 -.775E-02 0.151E-01 0.339E+00 0.394E-03 0.194E-03 -.724E-02
-.141E+01 -.100E+02 -.715E+03 0.145E+01 0.100E+02 0.715E+03 -.381E-01 0.198E-01 0.290E+00 0.369E-03 0.471E-03 -.720E-02
-.105E+02 0.620E+01 -.767E+03 0.106E+02 -.632E+01 0.767E+03 -.107E-01 0.121E+00 0.462E+00 -.355E-04 0.341E-03 -.710E-02
-.681E+01 -.167E+02 -.753E+03 0.677E+01 0.168E+02 0.752E+03 0.344E-01 -.837E-01 0.501E+00 0.136E-03 -.316E-03 -.714E-02
-.150E+01 -.182E+01 -.791E+03 0.149E+01 0.183E+01 0.790E+03 0.130E-01 0.415E-02 0.344E+00 -.411E-04 -.180E-03 -.718E-02
0.451E+01 -.190E+02 -.764E+03 -.452E+01 0.190E+02 0.763E+03 0.162E-01 0.169E-02 0.369E+00 -.434E-04 -.367E-04 -.698E-02
-.343E+01 0.672E+01 -.786E+03 0.344E+01 -.671E+01 0.785E+03 -.208E-02 0.300E-04 0.378E+00 -.563E-04 -.253E-03 -.701E-02
0.157E+02 0.623E+02 -.239E+04 -.164E+02 -.632E+02 0.239E+04 0.684E+00 0.904E+00 0.266E+01 0.231E-03 0.309E-03 -.244E-02
0.252E+02 0.627E+02 -.261E+04 -.253E+02 -.630E+02 0.261E+04 0.528E-01 0.293E+00 0.917E+00 0.248E-04 -.472E-03 -.217E-02
0.708E+02 0.534E+02 -.252E+04 -.714E+02 -.540E+02 0.251E+04 0.544E+00 0.670E+00 0.227E+01 -.427E-03 0.377E-03 -.226E-02
-.164E+02 0.672E+02 -.259E+04 0.164E+02 -.674E+02 0.259E+04 -.546E-01 0.168E+00 0.788E+00 0.142E-03 -.436E-03 -.234E-02
0.237E+02 -.821E+02 -.246E+04 -.235E+02 0.829E+02 0.246E+04 -.180E+00 -.758E+00 0.162E+01 -.207E-03 0.394E-03 -.255E-02
0.978E+01 -.240E+02 -.263E+04 -.985E+01 0.241E+02 0.263E+04 0.667E-01 -.176E-01 0.817E+00 -.291E-03 -.348E-03 -.234E-02
0.502E+02 -.308E+02 -.258E+04 -.505E+02 0.310E+02 0.258E+04 0.311E+00 -.215E+00 0.109E+01 -.308E-03 0.317E-03 -.246E-02
0.737E+01 0.889E+01 -.264E+04 -.737E+01 -.887E+01 0.264E+04 0.955E-02 -.125E-01 0.911E+00 0.121E-03 -.567E-03 -.236E-02
0.148E+02 0.204E+02 -.264E+04 -.148E+02 -.205E+02 0.264E+04 0.357E-01 0.118E+00 0.922E+00 -.107E-03 -.544E-04 -.220E-02
0.334E+01 0.118E+02 -.262E+04 -.338E+01 -.119E+02 0.262E+04 0.591E-01 0.129E-01 0.948E+00 -.124E-03 0.525E-03 -.236E-02
-.242E+02 0.193E+02 -.263E+04 0.242E+02 -.194E+02 0.263E+04 0.268E-01 0.775E-01 0.870E+00 -.610E-04 -.436E-04 -.231E-02
-.791E+02 0.215E+02 -.251E+04 0.797E+02 -.217E+02 0.251E+04 -.543E+00 0.202E+00 0.757E+00 0.324E-03 0.474E-03 -.264E-02
-.115E+02 -.190E+02 -.264E+04 0.115E+02 0.191E+02 0.264E+04 -.379E-01 -.341E-01 0.872E+00 0.198E-03 -.524E-03 -.235E-02
-.453E+02 -.838E+02 -.247E+04 0.458E+02 0.844E+02 0.247E+04 -.428E+00 -.541E+00 0.201E+00 0.380E-03 0.194E-03 -.281E-02
-.567E+01 -.487E+02 -.262E+04 0.569E+01 0.488E+02 0.262E+04 -.118E-01 -.569E-01 0.839E+00 -.249E-04 -.277E-03 -.237E-02
-.324E+02 -.284E+02 -.262E+04 0.325E+02 0.284E+02 0.262E+04 -.839E-02 -.210E-01 0.872E+00 0.137E-03 0.110E-03 -.250E-02
-.642E+02 0.623E+02 -.298E+03 0.692E+02 -.677E+02 0.299E+03 -.533E+01 0.553E+01 -.145E+01 0.664E-04 -.324E-04 0.157E-03
-.550E+02 -.697E+02 -.287E+03 0.585E+02 0.749E+02 0.285E+03 -.402E+01 -.528E+01 0.226E+01 0.643E-04 0.725E-04 0.113E-03
-.422E+02 0.213E+02 -.307E+03 0.497E+02 -.237E+02 0.308E+03 -.760E+01 0.246E+01 -.119E+01 -.202E-04 0.129E-04 0.168E-03
0.167E+02 -.948E+02 -.316E+03 -.168E+02 0.103E+03 0.317E+03 -.155E-01 -.805E+01 -.937E+00 -.396E-04 0.679E-04 0.172E-03
-.500E+01 -.253E+02 -.177E+04 -.345E+02 0.272E+02 0.178E+04 0.400E+02 -.213E+01 -.924E+01 0.154E-03 0.139E-03 0.100E-02
0.173E+03 0.790E+01 -.183E+04 -.209E+03 -.349E+02 0.182E+04 0.360E+02 0.270E+02 0.747E+01 -.250E-03 0.139E-03 0.107E-02
-.280E+03 0.114E+03 -.151E+04 0.321E+03 -.124E+03 0.149E+04 -.413E+02 0.102E+02 0.249E+02 0.359E-03 -.125E-03 0.106E-02
0.180E+03 -.174E+03 -.155E+04 -.214E+03 0.208E+03 0.154E+04 0.341E+02 -.344E+02 0.134E+02 -.141E-03 0.207E-03 0.117E-02
0.156E+02 0.146E+03 -.167E+04 -.173E+02 -.150E+03 0.167E+04 0.129E+01 0.374E+01 -.601E+01 0.688E-04 -.101E-03 0.130E-02
-----------------------------------------------------------------------------------------------
-.535E+02 0.204E+00 -.290E+02 -.256E-12 -.483E-12 -.121E-10 0.535E+02 -.204E+00 0.292E+02 0.259E-03 0.329E-03 -.290E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00379 6.36637 0.01701 0.001345 -0.002496 -0.011118
9.61943 8.76645 0.01354 -0.003105 0.001235 -0.009354
8.23328 6.36687 0.01243 0.000493 -0.000545 -0.015095
6.84536 8.76750 0.01902 -0.000416 0.000274 -0.013576
12.38973 3.96404 0.01797 0.003333 -0.004617 -0.009793
11.00560 1.56208 0.02728 0.002870 -0.003777 -0.006726
9.61946 3.96377 0.01666 0.000859 -0.003287 -0.014277
2.69117 1.56652 0.02260 0.000605 -0.001148 -0.009842
15.16107 8.76637 0.02390 0.001010 -0.001569 -0.013514
13.77293 6.36721 0.01414 0.000744 -0.002933 -0.004883
12.38899 8.76479 0.02090 0.002167 -0.003456 -0.003310
5.45929 6.36669 0.01058 -0.001082 0.001795 -0.012569
8.23216 1.56133 0.02363 0.001853 -0.005533 -0.008243
6.84720 3.96317 0.01401 -0.000381 -0.002341 -0.017357
5.46083 1.56319 0.02737 -0.001268 -0.001405 0.001083
4.07442 3.96379 0.01693 -0.000279 -0.002333 0.000966
12.39021 7.16193 2.31659 0.001707 0.000626 -0.009315
11.00775 4.75966 2.30992 0.002876 0.003732 -0.020831
9.62125 7.16573 2.30848 0.004873 0.001774 -0.022014
13.77782 4.76177 2.30943 0.006203 0.000874 -0.006894
11.00621 9.56251 2.32130 0.004577 0.006359 -0.011915
4.08413 2.36703 2.32800 0.017522 0.011519 0.021761
8.23737 9.56987 2.31032 0.002669 0.008139 -0.014487
12.39897 2.36241 2.32213 0.007569 0.004155 -0.012946
8.23451 4.76108 2.30238 0.002238 -0.002496 -0.021969
6.84666 7.16340 2.30301 0.001532 -0.000915 -0.032469
5.46237 4.76088 2.30439 0.002901 -0.005968 -0.006045
15.16103 7.16088 2.30992 -0.000283 -0.001261 -0.015181
9.62051 2.35881 2.31602 -0.004354 0.005367 -0.020355
13.77514 9.56233 2.32296 -0.000700 0.003241 -0.009336
6.84795 2.36265 2.32015 -0.003610 0.009102 -0.002015
16.54960 9.56128 2.32546 -0.001135 0.008676 -0.019204
5.47144 3.16272 4.58842 0.033628 0.023610 0.055027
4.07284 5.55771 4.55373 -0.000503 0.002603 -0.010190
2.69584 3.15891 4.58388 0.015435 0.004196 -0.007603
12.38883 5.55455 4.56724 0.006057 0.003755 -0.015272
6.84747 0.75951 4.58534 -0.001243 0.001277 -0.009954
11.00554 7.96253 4.57672 0.004567 0.007459 -0.020016
4.07739 0.76381 4.58211 0.006995 0.012472 -0.014643
13.77772 7.96550 4.57295 0.006205 0.006719 -0.012357
9.62718 5.55874 4.55348 0.011791 -0.000053 -0.041343
8.23908 3.15544 4.56183 0.008441 0.000466 -0.019701
6.85334 5.56136 4.54245 0.002129 0.021520 -0.029451
11.01396 3.14837 4.56685 0.012290 -0.000589 -0.040728
8.23318 7.97987 4.54991 -0.002690 0.031828 -0.058151
1.30642 0.76246 4.58272 0.007460 0.011452 -0.012424
5.46255 7.96469 4.56840 0.002924 0.021808 -0.039500
9.62132 0.75902 4.58378 0.003658 0.009793 -0.018468
6.84698 3.95584 6.84024 -0.007270 0.003943 -0.013974
5.45804 1.54765 6.88794 -0.011269 -0.022817 0.010156
4.05808 3.96324 6.86521 -0.027215 0.021101 0.031502
8.23655 1.55279 6.87945 0.011729 -0.008684 -0.015059
5.46336 6.37626 6.81466 -0.013118 0.045929 -0.037405
15.15976 8.76117 6.88492 0.003134 0.015735 -0.007504
13.76233 6.36802 6.84523 0.002881 0.011985 0.006524
12.38965 8.76137 6.88400 0.006597 0.005064 -0.002407
2.68658 1.55369 6.88647 0.009831 0.012466 -0.001743
12.38662 3.95727 6.87466 0.021175 0.009408 -0.004756
11.00517 1.55444 6.88584 0.016182 0.003033 -0.011938
9.64587 3.95447 6.83432 0.061329 0.007265 -0.063130
9.62138 8.76529 6.87590 0.018604 0.033591 -0.005874
8.26019 6.39725 6.79915 0.055696 0.078545 -0.062637
6.85103 8.76493 6.87583 -0.001132 0.029653 -0.009998
11.00782 6.36158 6.87201 0.025038 0.012982 -0.009662
8.22400 3.94410 9.28239 -0.368343 0.150575 0.033061
8.12211 5.38711 8.76520 -0.509710 -0.117619 0.072296
5.57808 4.85292 9.50282 -0.047082 0.053803 -0.028738
4.67351 6.10089 9.47032 -0.140674 -0.098354 -0.044946
7.53665 4.63817 9.10612 0.494133 -0.211925 -0.409818
4.64499 5.12851 9.35586 0.125406 0.003994 0.224488
8.72237 3.63889 11.17600 0.524539 -0.223097 0.017300
6.58810 4.88937 11.55450 -0.006422 0.079569 0.385645
7.54949 3.89560 11.98043 -0.414516 -0.075249 0.594209
-----------------------------------------------------------------------------------
total drift: -0.000327 0.000291 -0.001291
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8158955380 eV
energy without entropy= -454.8162368248 energy(sigma->0) = -454.81600930
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.791
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.203 7.792
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.366 0.273 7.197 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.836
22 0.366 0.273 7.198 7.837
23 0.366 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.274 7.199 7.838
27 0.365 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.198 7.837
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.836
32 0.366 0.273 7.195 7.834
33 0.367 0.277 7.188 7.831
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.194 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.275 7.198 7.840
42 0.366 0.274 7.199 7.840
43 0.367 0.275 7.200 7.842
44 0.366 0.275 7.199 7.840
45 0.367 0.274 7.202 7.843
46 0.366 0.274 7.198 7.837
47 0.366 0.275 7.196 7.837
48 0.365 0.273 7.199 7.837
49 0.359 0.225 7.201 7.785
50 0.374 0.212 7.208 7.795
51 0.363 0.212 7.208 7.783
52 0.375 0.214 7.207 7.796
53 0.372 0.217 7.216 7.805
54 0.375 0.214 7.204 7.794
55 0.377 0.216 7.207 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.376 0.215 7.202 7.793
60 0.378 0.218 7.217 7.812
61 0.377 0.218 7.200 7.794
62 0.384 0.226 7.223 7.834
63 0.376 0.216 7.203 7.794
64 0.376 0.217 7.203 7.795
65 1.149 0.634 0.350 2.133
66 1.140 0.643 0.336 2.119
67 1.161 0.648 0.349 2.158
68 1.176 0.626 0.349 2.150
69 0.149 0.636 0.000 0.786
70 0.148 0.637 0.000 0.785
71 0.155 0.625 0.000 0.780
72 0.156 0.622 0.000 0.778
73 0.520 0.701 0.112 1.334
--------------------------------------------------
tot 29.45 21.41 462.37 513.23
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 -0.000 -0.000
2 0.000 -0.000 -0.000 -0.000
3 0.000 -0.000 -0.000 -0.000
4 0.000 -0.000 -0.000 -0.000
5 0.000 -0.000 -0.000 -0.000
6 0.000 -0.000 -0.000 -0.000
7 0.000 -0.000 -0.000 -0.000
8 0.000 -0.000 -0.000 -0.000
9 0.000 -0.000 -0.000 -0.000
10 0.000 -0.000 -0.000 -0.000
11 0.000 -0.000 -0.000 -0.000
12 0.000 -0.000 -0.000 -0.000
13 0.000 -0.000 -0.000 -0.000
14 0.000 -0.000 -0.000 0.000
15 0.000 -0.000 -0.000 -0.000
16 0.000 -0.000 -0.000 -0.000
17 -0.000 -0.000 -0.000 -0.000
18 -0.000 -0.000 -0.000 -0.000
19 -0.000 -0.000 -0.000 -0.000
20 -0.000 -0.000 -0.000 -0.000
21 -0.000 -0.000 -0.000 -0.000
22 -0.000 -0.000 -0.000 -0.000
23 -0.000 -0.000 -0.000 -0.000
24 -0.000 -0.000 -0.000 -0.000
25 -0.000 -0.000 -0.000 -0.000
26 -0.000 -0.000 -0.000 -0.000
27 -0.000 -0.000 -0.000 -0.000
28 -0.000 -0.000 -0.000 -0.000
29 -0.000 -0.000 -0.000 -0.000
30 -0.000 -0.000 -0.000 -0.000
31 -0.000 -0.000 -0.000 -0.000
32 -0.000 -0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 -0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 -0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 8087.516
User time (sec): 7049.806
System time (sec): 1037.710
Elapsed time (sec): 8094.369
Maximum memory used (kb): 223692.
Average memory used (kb): N/A
Minor page faults: 272410
Major page faults: 0
Voluntary context switches: 4348