./iterations/neb0_image02_iter54_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.22 14:35:56
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 15 2.77 3 2.77 11 2.77 1 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.78 14 2.78 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 2 2.77 3 2.77 8 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 16 2.77 10 2.77 6 2.77 8 2.77 1 2.77 18 2.79 20 2.79
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.79
24 2.80
7 0.661 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 6 2.77 13 2.78 25 2.79 18 2.80
29 2.80
8 0.162 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 2.82
9 0.911 0.913 0.001- 13 2.77 12 2.77 11 2.77 6 2.77 4 2.77 10 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.77 16 2.78 28 2.79 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 15 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 3 2.78 16 2.78 14 2.78 26 2.79 28 2.79
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.78 29 2.80 30 2.80
31 2.80
14 0.412 0.413 0.001- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.80 31 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.78 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 40 2.77 19 2.77 36 2.77 38 2.77 21 2.77 28 2.77 18 2.77 30 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 17 2.77 44 2.77 29 2.77 19 2.77
24 2.77 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 17 2.77 21 2.77 38 2.77 23 2.77 18 2.77 26 2.77
25 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.76 36 2.77 28 2.77 18 2.77 22 2.77 17 2.77 27 2.77
35 2.78 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 30 2.77 23 2.77 19 2.77 17 2.77 38 2.77 22 2.77 37 2.77 31 2.77
39 2.77 15 2.80 11 2.80 2 2.81
22 0.246 0.247 0.080- 31 2.76 27 2.76 39 2.76 35 2.76 33 2.76 24 2.77 21 2.77 20 2.77
23 2.77 15 2.80 16 2.81 8 2.82
23 0.245 0.997 0.080- 45 2.75 24 2.77 21 2.77 19 2.77 22 2.77 32 2.78 39 2.78 26 2.78
46 2.78 8 2.79 2 2.80 4 2.80
24 0.996 0.246 0.080- 44 2.75 20 2.76 23 2.77 46 2.77 22 2.77 35 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.80
25 0.495 0.496 0.079- 43 2.74 41 2.77 42 2.77 29 2.77 31 2.77 18 2.77 27 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.245 0.746 0.079- 43 2.75 45 2.77 47 2.77 32 2.77 27 2.77 28 2.77 19 2.77 25 2.78
23 2.78 3 2.79 4 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 25 2.77 26 2.77 20 2.77 28 2.78
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 47 2.77 20 2.77 17 2.77 40 2.77 30 2.77 26 2.77 27 2.78
32 2.78 9 2.79 10 2.79 12 2.79
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 25 2.77 30 2.77 18 2.77 31 2.77 48 2.77
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 31 2.77 37 2.77 29 2.77 17 2.77 48 2.77 28 2.77
32 2.78 13 2.80 9 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 29 2.77 33 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.74 29 2.77 48 2.77 26 2.77 46 2.78 30 2.78 24 2.78 23 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.329 0.330 0.158- 49 2.72 22 2.76 37 2.77 35 2.77 34 2.77 42 2.77 31 2.77 43 2.78
39 2.78 27 2.79 51 2.81 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 53 2.77 36 2.77 33 2.77 40 2.78
43 2.78 47 2.79 55 2.81 51 2.82
35 0.079 0.329 0.158- 22 2.76 44 2.77 34 2.77 39 2.77 46 2.77 24 2.77 36 2.77 33 2.77
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 20 2.77 17 2.77 44 2.77 34 2.77 35 2.77 38 2.77
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 39 2.77 38 2.77 33 2.77 42 2.77 30 2.77 21 2.77 31 2.77
48 2.78 52 2.80 56 2.80 50 2.81
38 0.578 0.829 0.158- 37 2.77 17 2.77 21 2.77 19 2.77 41 2.77 40 2.77 39 2.77 45 2.77
36 2.77 64 2.81 61 2.81 56 2.81
39 0.328 0.079 0.158- 45 2.76 22 2.76 35 2.77 37 2.77 46 2.77 38 2.77 21 2.77 23 2.78
33 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 17 2.77 37 2.77 48 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 36 2.76 19 2.76 25 2.77 38 2.77 43 2.77 42 2.78
60 2.78 44 2.78 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.75 31 2.76 48 2.76 25 2.77 37 2.77 49 2.77 44 2.77 33 2.77
41 2.78 43 2.79 60 2.79 52 2.82
43 0.329 0.580 0.156- 25 2.74 26 2.75 27 2.75 41 2.77 33 2.78 53 2.78 45 2.78 47 2.78
34 2.78 49 2.79 42 2.79 62 2.80
44 0.830 0.328 0.157- 24 2.75 46 2.75 48 2.76 60 2.76 29 2.76 35 2.77 36 2.77 18 2.77
42 2.77 41 2.78 58 2.81 59 2.82
45 0.327 0.832 0.157- 23 2.75 62 2.75 46 2.75 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.83
46 0.079 0.080 0.158- 44 2.75 45 2.75 47 2.77 39 2.77 35 2.77 24 2.77 48 2.77 32 2.78
23 2.78 63 2.80 57 2.80 59 2.80
47 0.078 0.831 0.157- 53 2.74 32 2.74 48 2.76 46 2.77 28 2.77 26 2.77 45 2.77 40 2.77
43 2.78 34 2.79 63 2.82 54 2.82
48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 30 2.77 46 2.77 29 2.77
37 2.78 52 2.80 54 2.80 59 2.81
49 0.411 0.412 0.234- 33 2.72 66 2.75 42 2.77 43 2.79 52 2.79 50 2.79 51 2.79 53 2.80
60 2.82 62 2.83
50 0.412 0.161 0.237- 61 2.74 56 2.76 57 2.77 52 2.78 49 2.79 39 2.80 37 2.81 51 2.81
33 2.81
51 0.158 0.414 0.237- 58 2.75 55 2.77 57 2.77 35 2.78 49 2.79 53 2.81 50 2.81 33 2.81
34 2.82
52 0.663 0.161 0.237- 54 2.76 56 2.76 59 2.77 50 2.78 49 2.79 60 2.79 48 2.80 37 2.80
42 2.82
53 0.160 0.666 0.234- 68 2.73 47 2.74 54 2.75 63 2.75 34 2.77 43 2.78 55 2.79 49 2.80
62 2.80 51 2.81
54 0.911 0.913 0.237- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.664 0.236- 64 2.75 56 2.75 51 2.77 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79
34 2.81
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.76 64 2.76 52 2.76 54 2.77 37 2.80 38 2.81
40 2.81
57 0.162 0.162 0.237- 63 2.75 61 2.76 50 2.77 59 2.77 51 2.77 58 2.77 46 2.80 35 2.81
39 2.81
58 0.912 0.412 0.237- 60 2.73 51 2.75 64 2.77 59 2.77 57 2.77 55 2.78 35 2.80 44 2.81
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 58 2.77 52 2.77 46 2.80 48 2.81
44 2.82
60 0.665 0.412 0.235- 58 2.73 59 2.76 44 2.76 64 2.76 41 2.78 42 2.79 52 2.79 49 2.82
62 2.82
61 0.412 0.914 0.237- 62 2.73 50 2.74 57 2.76 56 2.76 63 2.77 64 2.78 39 2.80 38 2.81
45 2.83
62 0.413 0.667 0.234- 66 2.38 61 2.73 64 2.74 45 2.75 63 2.76 41 2.76 43 2.80 53 2.80
60 2.82 49 2.83
63 0.162 0.914 0.237- 53 2.75 57 2.75 59 2.76 62 2.76 61 2.77 54 2.78 46 2.80 45 2.82
47 2.82
64 0.662 0.663 0.237- 62 2.74 55 2.75 56 2.76 60 2.76 58 2.77 61 2.78 38 2.81 36 2.81
41 2.82
65 0.541 0.398 0.319- 69 0.98 66 1.54
66 0.447 0.553 0.307- 69 0.97 65 1.54 62 2.38 49 2.75
67 0.253 0.495 0.324- 70 0.97 68 1.54
68 0.106 0.623 0.322- 70 0.98 67 1.54 53 2.73
69 0.444 0.468 0.312- 66 0.97 65 0.98
70 0.155 0.522 0.323- 67 0.97 68 0.98
71 0.590 0.404 0.387-
72 0.329 0.534 0.404-
73 0.466 0.408 0.405-
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 : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661156170 0.663289920 0.000672550
0.411316840 0.913236170 0.000416150
0.411418620 0.663372120 0.000670510
0.161169230 0.913363080 0.000634640
0.911332270 0.413118820 0.000764460
0.911615020 0.163016280 0.000978520
0.661473240 0.413154370 0.000721440
0.161529920 0.163387480 0.000851240
0.911157230 0.913243080 0.000736490
0.910958510 0.663252740 0.000553680
0.661269720 0.913070790 0.000631750
0.161133210 0.663347290 0.000487270
0.661497850 0.162805260 0.000839010
0.411531990 0.412955800 0.000564620
0.411269370 0.163045010 0.000952750
0.161364530 0.412923680 0.000814000
0.744768640 0.746161990 0.079705210
0.745091540 0.496108330 0.079679950
0.495049030 0.746399330 0.079641920
0.994973350 0.496100240 0.079648590
0.495063860 0.996090000 0.079791530
0.245636700 0.246705130 0.080411590
0.245091460 0.996730320 0.079516460
0.995773340 0.246380920 0.079987010
0.495350570 0.495826420 0.079420180
0.244825010 0.746327260 0.079241490
0.245240510 0.495941340 0.079363790
0.994694760 0.746084990 0.079392750
0.745113130 0.246019680 0.079725260
0.744592960 0.996295320 0.079897650
0.494869730 0.246275090 0.079902900
0.994819890 0.996499430 0.079841130
0.328944740 0.329799090 0.158081990
0.078075360 0.579277540 0.156679760
0.079044750 0.329291140 0.158016230
0.828308880 0.578773870 0.157337820
0.578119530 0.079245100 0.157828280
0.578395980 0.829314580 0.157582040
0.328410390 0.079483120 0.157746990
0.828087500 0.830075800 0.157268530
0.579386930 0.578915050 0.157045570
0.579890210 0.328302930 0.157011320
0.328778570 0.580151590 0.156176710
0.830251850 0.327927340 0.157238050
0.327155420 0.831580240 0.156676010
0.078599050 0.079892550 0.157765030
0.077527430 0.831041520 0.156833710
0.828664670 0.079437460 0.157722720
0.411111440 0.412463610 0.234424690
0.411896020 0.160743260 0.237226360
0.158422200 0.413925580 0.236724280
0.662612610 0.161323810 0.236745000
0.160412740 0.666089600 0.233907410
0.911370440 0.912946480 0.237000670
0.909511410 0.664069180 0.235609290
0.661610950 0.912459100 0.237023640
0.161764640 0.162101570 0.237272710
0.911539480 0.412376520 0.237002660
0.912375720 0.161945770 0.237145280
0.665411200 0.411929990 0.235227200
0.411777370 0.913580520 0.236962030
0.412516150 0.667394070 0.234327290
0.161539450 0.913792370 0.236843510
0.662264590 0.662794170 0.236984370
0.540601740 0.397529530 0.318585030
0.446933270 0.552760800 0.306562050
0.253161210 0.494508310 0.324114730
0.106390970 0.623362200 0.322263420
0.443549420 0.467923980 0.311835660
0.155380910 0.521512620 0.322871000
0.589541810 0.404176730 0.386805950
0.329085160 0.534060490 0.403783290
0.465593800 0.407512580 0.405066590
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 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
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
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
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)
0.66115617 0.66328992 0.00067255
0.41131684 0.91323617 0.00041615
0.41141862 0.66337212 0.00067051
0.16116923 0.91336308 0.00063464
0.91133227 0.41311882 0.00076446
0.91161502 0.16301628 0.00097852
0.66147324 0.41315437 0.00072144
0.16152992 0.16338748 0.00085124
0.91115723 0.91324308 0.00073649
0.91095851 0.66325274 0.00055368
0.66126972 0.91307079 0.00063175
0.16113321 0.66334729 0.00048727
0.66149785 0.16280526 0.00083901
0.41153199 0.41295580 0.00056462
0.41126937 0.16304501 0.00095275
0.16136453 0.41292368 0.00081400
0.74476864 0.74616199 0.07970521
0.74509154 0.49610833 0.07967995
0.49504903 0.74639933 0.07964192
0.99497335 0.49610024 0.07964859
0.49506386 0.99609000 0.07979153
0.24563670 0.24670513 0.08041159
0.24509146 0.99673032 0.07951646
0.99577334 0.24638092 0.07998701
0.49535057 0.49582642 0.07942018
0.24482501 0.74632726 0.07924149
0.24524051 0.49594134 0.07936379
0.99469476 0.74608499 0.07939275
0.74511313 0.24601968 0.07972526
0.74459296 0.99629532 0.07989765
0.49486973 0.24627509 0.07990290
0.99481989 0.99649943 0.07984113
0.32894474 0.32979909 0.15808199
0.07807536 0.57927754 0.15667976
0.07904475 0.32929114 0.15801623
0.82830888 0.57877387 0.15733782
0.57811953 0.07924510 0.15782828
0.57839598 0.82931458 0.15758204
0.32841039 0.07948312 0.15774699
0.82808750 0.83007580 0.15726853
0.57938693 0.57891505 0.15704557
0.57989021 0.32830293 0.15701132
0.32877857 0.58015159 0.15617671
0.83025185 0.32792734 0.15723805
0.32715542 0.83158024 0.15667601
0.07859905 0.07989255 0.15776503
0.07752743 0.83104152 0.15683371
0.82866467 0.07943746 0.15772272
0.41111144 0.41246361 0.23442469
0.41189602 0.16074326 0.23722636
0.15842220 0.41392558 0.23672428
0.66261261 0.16132381 0.23674500
0.16041274 0.66608960 0.23390741
0.91137044 0.91294648 0.23700067
0.90951141 0.66406918 0.23560929
0.66161095 0.91245910 0.23702364
0.16176464 0.16210157 0.23727271
0.91153948 0.41237652 0.23700266
0.91237572 0.16194577 0.23714528
0.66541120 0.41192999 0.23522720
0.41177737 0.91358052 0.23696203
0.41251615 0.66739407 0.23432729
0.16153945 0.91379237 0.23684351
0.66226459 0.66279417 0.23698437
0.54060174 0.39752953 0.31858503
0.44693327 0.55276080 0.30656205
0.25316121 0.49450831 0.32411473
0.10639097 0.62336220 0.32226342
0.44354942 0.46792398 0.31183566
0.15538091 0.52151262 0.32287100
0.58954181 0.40417673 0.38680595
0.32908516 0.53406049 0.40378329
0.46559380 0.40751258 0.40506659
position of ions in cartesian coordinates (Angst):
11.00708596 6.36860242 0.01953920
9.62270686 8.76847047 0.01209016
8.23872657 6.36939166 0.01947993
6.85004903 8.76968901 0.01843782
12.39395235 3.96657545 0.02220941
11.01065640 1.56520677 0.02842837
9.62398752 3.96691679 0.02095957
2.69659618 1.56877086 0.02473057
15.16442522 8.76853682 0.02139681
13.77641324 6.36824543 0.01608574
12.39299249 8.76688257 0.01835386
5.46369980 6.36915326 0.01415637
8.23646275 1.56318066 0.02437526
6.85181330 3.96501021 0.01640357
5.46353384 1.56548262 0.02767969
4.07805381 3.96470181 0.02364866
12.39348612 7.16430163 2.31562856
11.01090627 4.76340227 2.31489469
9.62618564 7.16658046 2.31378983
13.78127588 4.76332459 2.31398361
11.01049765 9.56399455 2.31813636
4.09094675 2.36874833 2.33615060
8.24262841 9.57014261 2.31014491
12.40583888 2.36563541 2.32381553
8.24049054 4.76069550 2.30734775
6.85157762 7.16588847 2.30215637
5.46818255 4.76179891 2.30570948
15.16396499 7.16356231 2.30655084
9.62479186 2.36216695 2.31621106
13.77813983 9.56596594 2.32121940
6.85178435 2.36461928 2.32137193
16.55351207 9.56792571 2.31957736
5.47520176 3.16657802 4.59266302
4.07680938 5.56195448 4.55192485
2.70176995 3.16170092 4.59075253
12.39178077 5.55711847 4.57104308
6.84884420 0.76087472 4.58529213
11.00988137 7.96269426 4.57813826
4.08166357 0.76316008 4.58293046
13.78240589 7.97000314 4.56903004
9.63279081 5.55847402 4.56255252
8.24911502 3.15221259 4.56155747
6.86117587 5.57034670 4.53731004
11.02276724 3.14860634 4.56814452
8.23696216 7.98444808 4.55181591
1.31430006 0.76709124 4.58345456
5.46637541 7.97927554 4.55639747
9.62767926 0.76272168 4.58222536
6.84442227 3.96028443 6.81060255
5.45772181 1.54338229 6.89199782
4.05098648 3.97432159 6.87741118
8.24060964 1.54895646 6.87801315
5.47091388 6.39548365 6.79557432
15.16514487 8.76568901 6.88544098
13.76489528 6.37608451 6.84501803
12.39338480 8.76100941 6.88610831
2.69207012 1.55642415 6.89334440
12.39213476 3.95944823 6.88549879
11.01315588 1.55492823 6.88964225
9.66086000 3.95516086 6.83391740
9.62972160 8.77177676 6.88431839
8.27319025 6.40800856 6.80777284
6.85653337 8.77381085 6.88087510
11.01662674 6.36384246 6.88496742
8.19728187 3.81689432 9.25566337
8.01930566 5.30735303 8.90636681
5.54805462 4.74803962 9.41631449
4.63512277 5.98523495 9.36252947
7.51150064 4.49278920 9.05957790
4.61367131 5.00732249 9.38018114
8.77672391 3.88071765 11.23764561
6.60907132 5.12780132 11.73087828
7.42101692 3.91274694 11.76816124
--------------------------------------------------------------------------------------------------------
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 4634 (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) : 0.4224054E+04 (-0.2538544E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14397.682612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005149 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741940
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -403218.91534366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67824695
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00262222
eigenvalues EBANDS = 2466.37067656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.05426809 eV
energy without entropy = 4224.05689031 energy(sigma->0) = 4224.05514216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4329088E+04 (-0.3926701E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14397.682612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005149 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741940
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -403218.91534366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67824695
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00452609
eigenvalues EBANDS = -1862.72408732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.03334747 eV
energy without entropy = -105.03787356 energy(sigma->0) = -105.03485617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.3220985E+03 (-0.3009044E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14397.682612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005149 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741940
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -403218.91534366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67824695
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01151969
eigenvalues EBANDS = -2184.82956277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.13182933 eV
energy without entropy = -427.14334902 energy(sigma->0) = -427.13566923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10768
total energy-change (2. order) :-0.8448336E+01 (-0.8349361E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14397.682612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005149 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741940
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -403218.91534366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67824695
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01326661
eigenvalues EBANDS = -2193.27964535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.58016499 eV
energy without entropy = -435.59343160 energy(sigma->0) = -435.58458719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2943178E+00 (-0.2935695E+00)
number of electron 674.0000009 magnetization 69.8760652
augmentation part 188.3605515 magnetization 53.5995316
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14397.682612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99387E+01 rms(broyden)= 0.99383E+01
rms(prec ) = 0.10014E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741940
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -403218.91534366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67824695
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01334605
eigenvalues EBANDS = -2193.57404254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.87448274 eV
energy without entropy = -435.88782879 energy(sigma->0) = -435.87893143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4716080E+02 (-0.1111500E+02)
number of electron 674.0000010 magnetization 67.1529446
augmentation part 199.3236994 magnetization 50.3476768
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.802156 electrons x Angstroem
Tr[quadrupol] -14384.279474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018824 eV
added-field ion interaction 9.120294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72650E+01 rms(broyden)= 0.72644E+01
rms(prec ) = 0.77805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9034
0.9034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.75374031
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402378.26631822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05895367
PAW double counting = 52065.57705883 -50357.54187961
entropy T*S EENTRO = 0.01442530
eigenvalues EBANDS = -2910.72362829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.71368064 eV
energy without entropy = -388.72810595 energy(sigma->0) = -388.71848908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11287
total energy-change (2. order) :-0.4033375E+03 (-0.4277448E+02)
number of electron 674.0000008 magnetization 65.6179807
augmentation part 181.7102040 magnetization 47.1025072
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.337729 electrons x Angstroem
Tr[quadrupol] -14391.909975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.175074 eV
added-field ion interaction -317.879391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14785E+02 rms(broyden)= 0.14785E+02
rms(prec ) = 0.19904E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6054
1.0610 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1034.59780574
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -403184.59360570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.10107256
PAW double counting = 55977.19032221 -54302.18172415
entropy T*S EENTRO = -0.00992385
eigenvalues EBANDS = -2138.56911004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -792.05119588 eV
energy without entropy = -792.04127203 energy(sigma->0) = -792.04788793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10042
total energy-change (2. order) : 0.2940231E+03 (-0.1151318E+02)
number of electron 674.0000009 magnetization 62.8045944
augmentation part 195.9642617 magnetization 50.6343894
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.489810 electrons x Angstroem
Tr[quadrupol] -14399.363926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.181355 eV
added-field ion interaction 110.023339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91250E+01 rms(broyden)= 0.91247E+01
rms(prec ) = 0.10283E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6268
1.3944 0.3255 0.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1463.49425471
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402909.99814019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.99888450
PAW double counting = 57919.58111201 -56269.07130503
entropy T*S EENTRO = -0.01779272
eigenvalues EBANDS = -2523.42910591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.02812527 eV
energy without entropy = -498.01033256 energy(sigma->0) = -498.02219437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) : 0.8079887E+02 (-0.6583750E+01)
number of electron 674.0000009 magnetization 60.3663655
augmentation part 200.7018744 magnetization 48.9090020
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.182355 electrons x Angstroem
Tr[quadrupol] -14376.291142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000973 eV
added-field ion interaction -6.425921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56750E+01 rms(broyden)= 0.56749E+01
rms(prec ) = 0.74952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
1.6817 0.6417 0.3818 0.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.22537664
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402282.12434838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.74209213
PAW double counting = 60667.72994999 -59046.95457044
entropy T*S EENTRO = -0.01599892
eigenvalues EBANDS = -2929.24572601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22925763 eV
energy without entropy = -417.21325871 energy(sigma->0) = -417.22392466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10334
total energy-change (2. order) : 0.1801673E+02 (-0.4156185E+01)
number of electron 674.0000009 magnetization 58.6020572
augmentation part 199.7335257 magnetization 44.2351360
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.572261 electrons x Angstroem
Tr[quadrupol] -14406.333523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.193565 eV
added-field ion interaction -67.619022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44695E+01 rms(broyden)= 0.44689E+01
rms(prec ) = 0.65168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6940
1.8107 0.5917 0.5917 0.3507 0.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.83968320
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402989.65380118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.05131582
PAW double counting = 61129.26222592 -59501.06524405
entropy T*S EENTRO = -0.01124973
eigenvalues EBANDS = -2151.04942340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.21252607 eV
energy without entropy = -399.20127634 energy(sigma->0) = -399.20877616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10319
total energy-change (2. order) : 0.1002012E+02 (-0.2522921E+01)
number of electron 674.0000010 magnetization 56.8867083
augmentation part 199.2743690 magnetization 40.4853491
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.998804 electrons x Angstroem
Tr[quadrupol] -14419.334051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029185 eV
added-field ion interaction -41.156538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45411E+01 rms(broyden)= 0.45409E+01
rms(prec ) = 0.56802E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6720
2.1048 0.7113 0.4389 0.4389 0.1269 0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.46654777
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -403254.63902970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.45908230
PAW double counting = 61569.18204209 -59942.15025753
entropy T*S EENTRO = -0.01277125
eigenvalues EBANDS = -1904.91198253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.19240150 eV
energy without entropy = -389.17963025 energy(sigma->0) = -389.18814442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9999
total energy-change (2. order) : 0.1443816E+02 (-0.7927623E+00)
number of electron 674.0000010 magnetization 55.8556869
augmentation part 200.3647077 magnetization 39.4653554
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.269805 electrons x Angstroem
Tr[quadrupol] -14411.837990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002130 eV
added-field ion interaction -11.922547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30212E+01 rms(broyden)= 0.30205E+01
rms(prec ) = 0.38553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
2.0827 0.5782 0.5782 0.4158 0.4158 0.1260 0.2658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.72759422
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -403065.20125925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45146722
PAW double counting = 62282.67358540 -60664.68014653
entropy T*S EENTRO = 0.00266042
eigenvalues EBANDS = -2099.14211507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.75424624 eV
energy without entropy = -374.75690666 energy(sigma->0) = -374.75513305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10152
total energy-change (2. order) : 0.4380371E+00 (-0.3518908E+00)
number of electron 674.0000010 magnetization 55.2219429
augmentation part 200.8117664 magnetization 39.4538831
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.042525 electrons x Angstroem
Tr[quadrupol] -14406.030211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 1.625407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24133E+01 rms(broyden)= 0.24133E+01
rms(prec ) = 0.30684E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5965
2.0857 0.4820 0.4820 0.5115 0.4864 0.3770 0.1262 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27762474
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402926.81377834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35836775
PAW double counting = 62204.09203666 -60586.35688218
entropy T*S EENTRO = -0.00320900
eigenvalues EBANDS = -2248.28433617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.31620918 eV
energy without entropy = -374.31300018 energy(sigma->0) = -374.31513952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10102
total energy-change (2. order) : 0.1588904E+01 (-0.1310819E+00)
number of electron 674.0000010 magnetization 53.8745508
augmentation part 200.9289840 magnetization 37.9721038
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.118105 electrons x Angstroem
Tr[quadrupol] -14402.887068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000408 eV
added-field ion interaction 5.218986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15897E+01 rms(broyden)= 0.15896E+01
rms(prec ) = 0.19172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6114
2.1074 0.6831 0.6831 0.5205 0.4717 0.4717 0.1261 0.2433 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.87084876
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402861.22239375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.06339365
PAW double counting = 62191.32056544 -60573.57286211
entropy T*S EENTRO = -0.01337133
eigenvalues EBANDS = -2314.58745362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.72730561 eV
energy without entropy = -372.71393428 energy(sigma->0) = -372.72284850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10449
total energy-change (2. order) :-0.3201237E+01 (-0.1347057E+00)
number of electron 674.0000010 magnetization 52.1203548
augmentation part 201.0537153 magnetization 36.5208310
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.267792 electrons x Angstroem
Tr[quadrupol] -14397.090489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002098 eV
added-field ion interaction 8.637616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11708E+01 rms(broyden)= 0.11708E+01
rms(prec ) = 0.12175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6241
2.0988 0.8853 0.8853 0.5426 0.5426 0.1262 0.3526 0.3526 0.2526 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.28778923
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402750.75730422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.78508104
PAW double counting = 62230.30234671 -60612.93501110
entropy T*S EENTRO = -0.00885950
eigenvalues EBANDS = -2428.01655251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.92854299 eV
energy without entropy = -375.91968349 energy(sigma->0) = -375.92558982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10405
total energy-change (2. order) :-0.4903008E+01 (-0.1050502E+00)
number of electron 674.0000010 magnetization 49.0835396
augmentation part 201.0952028 magnetization 33.5460032
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.432181 electrons x Angstroem
Tr[quadrupol] -14394.228554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005464 eV
added-field ion interaction 26.834596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11873E+01 rms(broyden)= 0.11873E+01
rms(prec ) = 0.13816E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6570
1.9928 1.1335 1.1335 0.6400 0.6400 0.4003 0.4003 0.1262 0.3148 0.2569
0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.48140270
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402687.27069958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.64883672
PAW double counting = 62212.43277685 -60594.23252560
entropy T*S EENTRO = -0.00748201
eigenvalues EBANDS = -2512.29782735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.83155091 eV
energy without entropy = -380.82406890 energy(sigma->0) = -380.82905690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11475
total energy-change (2. order) :-0.6562155E+01 (-0.2253908E+00)
number of electron 674.0000010 magnetization 46.6029283
augmentation part 200.7385747 magnetization 32.0041817
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.609778 electrons x Angstroem
Tr[quadrupol] -14393.752154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010878 eV
added-field ion interaction 43.319842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10526E+01 rms(broyden)= 0.10526E+01
rms(prec ) = 0.11553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6674
1.7684 1.7684 0.9400 0.6704 0.6704 0.6299 0.3769 0.3769 0.1262 0.2616
0.2328 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.96123506
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402683.09226145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.85672558
PAW double counting = 62119.25262627 -60498.22671613
entropy T*S EENTRO = 0.00065884
eigenvalues EBANDS = -2538.55994180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.39370628 eV
energy without entropy = -387.39436512 energy(sigma->0) = -387.39392589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.3534229E+01 (-0.1100589E+00)
number of electron 674.0000010 magnetization 44.7791522
augmentation part 200.5619669 magnetization 30.5719760
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.745319 electrons x Angstroem
Tr[quadrupol] -14393.377620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016251 eV
added-field ion interaction 52.948892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70592E+00 rms(broyden)= 0.70590E+00
rms(prec ) = 0.73928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6730
1.9364 1.9364 0.8162 0.8162 0.6581 0.6581 0.3977 0.3977 0.1262 0.3309
0.2443 0.2443 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.58491226
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402682.23079213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.52610076
PAW double counting = 62089.43800375 -60467.20276203
entropy T*S EENTRO = -0.00771504
eigenvalues EBANDS = -2551.44965059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.92793568 eV
energy without entropy = -390.92022064 energy(sigma->0) = -390.92536400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10322
total energy-change (2. order) :-0.2881972E+01 (-0.4105675E-01)
number of electron 674.0000010 magnetization 42.4204844
augmentation part 200.5462928 magnetization 28.7204789
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.777997 electrons x Angstroem
Tr[quadrupol] -14392.555174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017707 eV
added-field ion interaction 55.270419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70877E+00 rms(broyden)= 0.70877E+00
rms(prec ) = 0.79194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6888
2.0761 2.0761 0.7889 0.7889 0.7019 0.7019 0.5539 0.4293 0.4293 0.1262
0.3036 0.2551 0.2257 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.90498237
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402668.36701432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.37264120
PAW double counting = 62105.20949004 -60483.15022606
entropy T*S EENTRO = -0.01088039
eigenvalues EBANDS = -2568.18286751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.80990731 eV
energy without entropy = -393.79902692 energy(sigma->0) = -393.80628051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11218
total energy-change (2. order) :-0.2928096E+01 (-0.6650041E-01)
number of electron 674.0000010 magnetization 38.8536500
augmentation part 200.5214268 magnetization 25.9959489
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.772696 electrons x Angstroem
Tr[quadrupol] -14392.057982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017467 eV
added-field ion interaction 52.588415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77847E+00 rms(broyden)= 0.77847E+00
rms(prec ) = 0.91503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7231
2.2890 2.2890 1.0311 1.0311 0.6584 0.6584 0.6946 0.4008 0.4008 0.1262
0.3519 0.2658 0.1866 0.2421 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.22321874
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402664.47957664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.35747420
PAW double counting = 62099.43820821 -60477.45826681
entropy T*S EENTRO = -0.01271864
eigenvalues EBANDS = -2570.22030965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.73800322 eV
energy without entropy = -396.72528458 energy(sigma->0) = -396.73376368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12089
total energy-change (2. order) :-0.3259289E+01 (-0.1186417E+00)
number of electron 674.0000010 magnetization 35.0185655
augmentation part 200.4546393 magnetization 23.4098527
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.722435 electrons x Angstroem
Tr[quadrupol] -14392.361121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015268 eV
added-field ion interaction 44.856784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73855E+00 rms(broyden)= 0.73854E+00
rms(prec ) = 0.87645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7529
2.5356 2.5356 1.1923 1.1923 0.6425 0.6425 0.6589 0.5338 0.3971 0.3971
0.1262 0.3168 0.2455 0.2397 0.1866 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.49378653
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402680.26867908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.08769701
PAW double counting = 62051.88723221 -60429.58488491
entropy T*S EENTRO = -0.01651821
eigenvalues EBANDS = -2548.00989311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.99729221 eV
energy without entropy = -399.98077400 energy(sigma->0) = -399.99178614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12253
total energy-change (2. order) :-0.3069434E+01 (-0.1200074E+00)
number of electron 674.0000010 magnetization 28.7619862
augmentation part 200.3020978 magnetization 18.5413756
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.597801 electrons x Angstroem
Tr[quadrupol] -14393.409219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010455 eV
added-field ion interaction 26.416515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58686E+00 rms(broyden)= 0.58685E+00
rms(prec ) = 0.68128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8523
4.2121 2.3500 1.3490 1.3490 0.6534 0.6534 0.7199 0.7199 0.4041 0.4041
0.3846 0.1262 0.2940 0.2539 0.2305 0.1869 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.05833148
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402716.36292614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.79838105
PAW double counting = 61971.61785355 -60348.65321126
entropy T*S EENTRO = -0.01584270
eigenvalues EBANDS = -2494.92327996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.06672663 eV
energy without entropy = -403.05088393 energy(sigma->0) = -403.06144573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13170
total energy-change (2. order) :-0.4652312E+01 (-0.2296306E+00)
number of electron 674.0000010 magnetization 25.3948876
augmentation part 200.0625341 magnetization 17.6017354
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.280449 electrons x Angstroem
Tr[quadrupol] -14396.362310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002301 eV
added-field ion interaction 11.556152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62687E+00 rms(broyden)= 0.62685E+00
rms(prec ) = 0.73862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8744
5.0185 2.3836 1.3962 1.3962 0.6600 0.6600 0.7081 0.7081 0.4528 0.4030
0.4030 0.1262 0.2994 0.2688 0.2344 0.2344 0.1867 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.20612205
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402779.12015240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.25707943
PAW double counting = 61847.28276681 -60223.60551598
entropy T*S EENTRO = -0.02272486
eigenvalues EBANDS = -2419.13058149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.71903908 eV
energy without entropy = -407.69631422 energy(sigma->0) = -407.71146413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11865
total energy-change (2. order) :-0.1942077E+01 (-0.6505648E-01)
number of electron 674.0000010 magnetization 24.3002456
augmentation part 199.9479256 magnetization 18.0160718
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.105406 electrons x Angstroem
Tr[quadrupol] -14398.649241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000325 eV
added-field ion interaction 8.431738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59030E+00 rms(broyden)= 0.59029E+00
rms(prec ) = 0.69304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8345
5.0600 2.3956 1.4019 1.4019 0.6611 0.6611 0.7015 0.7015 0.4568 0.4028
0.4028 0.1262 0.2963 0.2708 0.2328 0.2328 0.1866 0.2001 0.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.08368405
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402818.13841918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.66438935
PAW double counting = 61774.10445769 -60150.15149271
entropy T*S EENTRO = -0.02293572
eigenvalues EBANDS = -2377.61476648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.66111563 eV
energy without entropy = -409.63817991 energy(sigma->0) = -409.65347039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10619
total energy-change (2. order) :-0.5841499E+00 (-0.9260885E-02)
number of electron 674.0000010 magnetization 24.1886516
augmentation part 199.9219478 magnetization 18.4211544
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.054184 electrons x Angstroem
Tr[quadrupol] -14399.447233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction 5.465931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55891E+00 rms(broyden)= 0.55891E+00
rms(prec ) = 0.64728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8145
5.0355 2.3815 1.3931 1.3931 0.6608 0.6608 0.7086 0.7086 0.3102 0.4805
0.4030 0.4030 0.1262 0.2980 0.2864 0.2377 0.2377 0.2028 0.1862 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.11811649
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402832.92404346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.15543812
PAW double counting = 61747.33730728 -60123.31959292
entropy T*S EENTRO = -0.02353648
eigenvalues EBANDS = -2360.00292189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.24526550 eV
energy without entropy = -410.22172902 energy(sigma->0) = -410.23742001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11088
total energy-change (2. order) :-0.1242601E+00 (-0.1551586E-02)
number of electron 674.0000010 magnetization 23.7815840
augmentation part 199.9197236 magnetization 18.0733229
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.064829 electrons x Angstroem
Tr[quadrupol] -14399.491202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction 7.120064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54859E+00 rms(broyden)= 0.54859E+00
rms(prec ) = 0.63007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7769
5.0406 2.3816 1.3938 1.3938 0.6603 0.6603 0.7111 0.7111 0.4734 0.4031
0.4031 0.1262 0.3011 0.2829 0.2379 0.2379 0.2019 0.1864 0.1753 0.1663
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.77221179
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402834.30081275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.02872939
PAW double counting = 61744.86620388 -60120.84890924
entropy T*S EENTRO = -0.02383236
eigenvalues EBANDS = -2360.27708365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.36952558 eV
energy without entropy = -410.34569322 energy(sigma->0) = -410.36158146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10428
total energy-change (2. order) :-0.2107020E+00 (-0.8374550E-03)
number of electron 674.0000010 magnetization 26.3483988
augmentation part 199.9185321 magnetization 20.8677247
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.043258 electrons x Angstroem
Tr[quadrupol] -14399.562206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction 4.880012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57794E+00 rms(broyden)= 0.57794E+00
rms(prec ) = 0.67399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8804
4.9393 2.6295 2.2794 1.3346 1.3346 0.6643 0.6643 0.7391 0.7391 0.5894
0.5894 0.3971 0.3971 0.1262 0.3480 0.3177 0.2507 0.2507 0.2322 0.1868
0.1981 0.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.53222764
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402836.20176986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.84127300
PAW double counting = 61736.27618896 -60112.27750931
entropy T*S EENTRO = -0.02216491
eigenvalues EBANDS = -2356.14244049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58022761 eV
energy without entropy = -410.55806270 energy(sigma->0) = -410.57283931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14243
total energy-change (2. order) : 0.9851677E+00 (-0.1552115E-01)
number of electron 674.0000010 magnetization 28.9927173
augmentation part 199.9312343 magnetization 22.0238711
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.188969 electrons x Angstroem
Tr[quadrupol] -14399.174537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001045 eV
added-field ion interaction 21.881868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46671E+00 rms(broyden)= 0.46670E+00
rms(prec ) = 0.50137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9382
5.1174 4.2336 2.2556 1.3123 1.3123 0.7953 0.7953 0.6618 0.6618 0.5665
0.5665 0.4624 0.3966 0.3966 0.1262 0.3207 0.3207 0.2516 0.2516 0.2307
0.1868 0.1977 0.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.53309421
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402824.98941001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.76014809
PAW double counting = 61796.88348873 -60172.98254654
entropy T*S EENTRO = -0.02465254
eigenvalues EBANDS = -2384.18914923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.59505994 eV
energy without entropy = -409.57040740 energy(sigma->0) = -409.58684243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14600
total energy-change (2. order) : 0.2853996E+00 (-0.1504122E-01)
number of electron 674.0000010 magnetization 31.6078537
augmentation part 199.9619588 magnetization 23.2195239
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.241513 electrons x Angstroem
Tr[quadrupol] -14397.952424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001706 eV
added-field ion interaction 17.878134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44632E+00 rms(broyden)= 0.44631E+00
rms(prec ) = 0.47392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0229
6.0924 5.5058 2.3109 1.3220 1.3220 0.8990 0.8990 0.6563 0.6563 0.6169
0.5913 0.5913 0.3973 0.3973 0.3269 0.3269 0.1262 0.2571 0.2571 0.2304
0.2231 0.1868 0.1977 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.52869884
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402812.26049667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.10149056
PAW double counting = 61848.08619255 -60224.34264299
entropy T*S EENTRO = -0.01180584
eigenvalues EBANDS = -2392.82506419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.30966039 eV
energy without entropy = -409.29785455 energy(sigma->0) = -409.30572511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14214
total energy-change (2. order) : 0.2651423E+00 (-0.8641219E-02)
number of electron 674.0000010 magnetization 32.3749694
augmentation part 199.9665011 magnetization 23.0043479
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.277319 electrons x Angstroem
Tr[quadrupol] -14397.208730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002250 eV
added-field ion interaction 14.736826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49339E+00 rms(broyden)= 0.49339E+00
rms(prec ) = 0.50516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9931
6.3356 5.4831 2.3160 1.3221 1.3221 0.9032 0.9032 0.6561 0.6561 0.5956
0.5956 0.6131 0.3975 0.3975 0.3271 0.3271 0.1262 0.2577 0.2577 0.2303
0.2246 0.1868 0.1977 0.1588 0.0360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.38684742
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402808.27558921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.57168897
PAW double counting = 61870.33815806 -60246.68160135
entropy T*S EENTRO = -0.00732294
eigenvalues EBANDS = -2393.79066639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.04451808 eV
energy without entropy = -409.03719514 energy(sigma->0) = -409.04207710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10404
total energy-change (2. order) :-0.4578614E-01 (-0.6481405E-03)
number of electron 674.0000010 magnetization 19.2936308
augmentation part 199.9683103 magnetization 9.7265005
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.287998 electrons x Angstroem
Tr[quadrupol] -14396.832660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002426 eV
added-field ion interaction 12.726488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51001E+00 rms(broyden)= 0.51001E+00
rms(prec ) = 0.51902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9953
8.3883 2.2221 2.0289 2.0289 1.4177 1.4177 0.9162 0.9162 0.6574 0.6574
0.7304 0.5686 0.5686 0.3972 0.3972 0.1262 0.3379 0.3379 0.3046 0.2487
0.2487 0.2310 0.1978 0.1869 0.1869 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.37633277
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402805.55017736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.56129410
PAW double counting = 61878.72742669 -60255.08443075
entropy T*S EENTRO = -0.00844577
eigenvalues EBANDS = -2394.52627125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.09030422 eV
energy without entropy = -409.08185845 energy(sigma->0) = -409.08748896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17694
total energy-change (2. order) :-0.3477566E+01 (-0.2333283E+00)
number of electron 674.0000010 magnetization 19.1712262
augmentation part 199.1209399 magnetization 15.1473020
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.365300 electrons x Angstroem
Tr[quadrupol] -14403.365752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003904 eV
added-field ion interaction -9.602930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10535E+01 rms(broyden)= 0.10517E+01
rms(prec ) = 0.12548E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9754
8.4416 2.1631 2.1631 2.2750 1.3937 1.3937 0.9317 0.9317 0.6572 0.6572
0.7397 0.5639 0.5639 0.3978 0.3978 0.3433 0.3433 0.1262 0.2995 0.2492
0.2492 0.2312 0.1979 0.1869 0.1874 0.1587 0.0933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.04543738
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402897.35782450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.66391962
PAW double counting = 61703.92137125 -60080.20044801
entropy T*S EENTRO = -0.01570575
eigenvalues EBANDS = -2281.03858745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.56787011 eV
energy without entropy = -412.55216436 energy(sigma->0) = -412.56263486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14615
total energy-change (2. order) : 0.1356893E+01 (-0.9573986E-02)
number of electron 674.0000010 magnetization 9.9441582
augmentation part 199.9517802 magnetization 5.6625381
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.181075 electrons x Angstroem
Tr[quadrupol] -14401.991539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000959 eV
added-field ion interaction -12.323634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53751E+00 rms(broyden)= 0.53524E+00
rms(prec ) = 0.55321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
12.8926 2.5554 2.5554 2.1268 1.5199 1.5199 1.0217 1.0217 0.6590 0.6590
0.6250 0.6250 0.5100 0.5100 0.3967 0.3967 0.3332 0.3332 0.1262 0.2732
0.2602 0.2410 0.2319 0.1976 0.1869 0.1885 0.1596 0.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.32767806
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402868.22736460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.68984198
PAW double counting = 61659.83767197 -60035.86265927
entropy T*S EENTRO = -0.02679569
eigenvalues EBANDS = -2307.36331647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.21097665 eV
energy without entropy = -411.18418096 energy(sigma->0) = -411.20204476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17032
total energy-change (2. order) :-0.3135332E+01 (-0.6897136E-01)
number of electron 674.0000010 magnetization 7.8621098
augmentation part 199.1376108 magnetization 6.7814637
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.529363 electrons x Angstroem
Tr[quadrupol] -14406.912285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008198 eV
added-field ion interaction -43.924640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91162E+00 rms(broyden)= 0.91019E+00
rms(prec ) = 0.10470E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1566
13.7573 2.6390 2.6390 2.0804 1.5362 1.5362 1.0312 1.0312 0.6603 0.6603
0.6565 0.6565 0.3941 0.3941 0.4313 0.4313 0.3827 0.3827 0.1262 0.2886
0.2692 0.2424 0.2424 0.2319 0.1980 0.1867 0.1840 0.1587 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.71943329
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402948.07617153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02918646
PAW double counting = 61618.29399300 -59994.78828809
entropy T*S EENTRO = 0.00827875
eigenvalues EBANDS = -2195.94670797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34630874 eV
energy without entropy = -414.35458749 energy(sigma->0) = -414.34906832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13638
total energy-change (2. order) : 0.2294652E-01 (-0.5624219E-02)
number of electron 674.0000010 magnetization 5.8550253
augmentation part 199.8897798 magnetization 4.6249080
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.499334 electrons x Angstroem
Tr[quadrupol] -14406.947728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007294 eV
added-field ion interaction -45.902366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42943E+00 rms(broyden)= 0.42680E+00
rms(prec ) = 0.49437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1554
14.4286 2.6661 2.6661 2.0696 1.5577 1.5577 1.0075 1.0075 0.6624 0.6624
0.6577 0.6577 0.5449 0.4020 0.4020 0.3681 0.3681 0.3725 0.3189 0.3189
0.1262 0.2581 0.2581 0.2398 0.2308 0.1977 0.1867 0.1852 0.1590 0.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.74261088
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402939.90213021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73221814
PAW double counting = 61627.43238510 -60004.19708807
entropy T*S EENTRO = 0.01632291
eigenvalues EBANDS = -2201.56164834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.32336222 eV
energy without entropy = -414.33968514 energy(sigma->0) = -414.32880319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12494
total energy-change (2. order) :-0.9806346E+00 (-0.3333998E-02)
number of electron 674.0000010 magnetization 5.7342657
augmentation part 199.5091446 magnetization 4.2690247
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.590797 electrons x Angstroem
Tr[quadrupol] -14407.570123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010211 eV
added-field ion interaction -56.073003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61369E+00 rms(broyden)= 0.61283E+00
rms(prec ) = 0.69353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1253
14.5288 2.6671 2.6671 2.0645 1.5552 1.5552 1.0153 1.0153 0.6630 0.6630
0.6617 0.6617 0.5522 0.4018 0.4018 0.3952 0.3952 0.3510 0.3510 0.0479
0.3084 0.1262 0.2565 0.2565 0.2409 0.2309 0.1977 0.1867 0.1850 0.1590
0.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.56905631
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402948.75912841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.79075333
PAW double counting = 61629.01622036 -60005.93127534
entropy T*S EENTRO = 0.01981215
eigenvalues EBANDS = -2182.42340260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30399684 eV
energy without entropy = -415.32380899 energy(sigma->0) = -415.31060089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10557
total energy-change (2. order) : 0.2785923E+00 (-0.4225211E-03)
number of electron 674.0000010 magnetization 5.4464584
augmentation part 199.4382521 magnetization 4.1958739
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.597260 electrons x Angstroem
Tr[quadrupol] -14407.615473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010436 eV
added-field ion interaction -56.686469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63331E+00 rms(broyden)= 0.63324E+00
rms(prec ) = 0.72791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1193
14.6029 2.7549 2.7549 2.0265 1.5711 1.5711 0.9856 0.9856 0.6716 0.6716
0.6924 0.6924 0.5292 0.5292 0.5458 0.4644 0.3981 0.3981 0.0970 0.3328
0.3328 0.1262 0.2765 0.2640 0.2364 0.2364 0.2246 0.1978 0.1868 0.1846
0.1589 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.95536574
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402950.12176583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.06194905
PAW double counting = 61628.03606042 -60004.95250272
entropy T*S EENTRO = 0.01820822
eigenvalues EBANDS = -2180.43668676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02540451 eV
energy without entropy = -415.04361273 energy(sigma->0) = -415.03147392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11905
total energy-change (2. order) : 0.1416227E+00 (-0.1194945E-02)
number of electron 674.0000010 magnetization 4.2373556
augmentation part 199.9634198 magnetization 3.4672241
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.580752 electrons x Angstroem
Tr[quadrupol] -14407.311081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009867 eV
added-field ion interaction -55.119674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33358E+00 rms(broyden)= 0.33087E+00
rms(prec ) = 0.38572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
16.1649 2.8003 2.8003 1.8539 1.7077 1.7077 1.1642 1.1642 0.7774 0.7774
0.6570 0.6570 0.6286 0.6286 0.5458 0.5458 0.3967 0.3967 0.3459 0.3459
0.0937 0.2991 0.1262 0.2536 0.2536 0.2350 0.2350 0.1987 0.1952 0.1868
0.1856 0.1589 0.1167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.52273024
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402935.87967846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02704983
PAW double counting = 61639.18300882 -60016.33091279
entropy T*S EENTRO = 0.01026725
eigenvalues EBANDS = -2195.83021400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.88378177 eV
energy without entropy = -414.89404901 energy(sigma->0) = -414.88720418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14390
total energy-change (2. order) :-0.7534718E+00 (-0.3420506E-02)
number of electron 674.0000010 magnetization 2.4776144
augmentation part 200.0180904 magnetization 1.9948723
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.613462 electrons x Angstroem
Tr[quadrupol] -14407.508861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011010 eV
added-field ion interaction -56.393890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29045E+00 rms(broyden)= 0.29030E+00
rms(prec ) = 0.34136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2251
18.4019 2.6865 2.6865 2.0111 2.0111 1.5487 1.2947 1.2947 0.8402 0.8402
0.6583 0.6583 0.6796 0.6796 0.5137 0.5137 0.3967 0.3967 0.3985 0.0937
0.3324 0.3324 0.1262 0.2733 0.2635 0.2383 0.2383 0.2291 0.1978 0.1867
0.1849 0.1589 0.1693 0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.24737120
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402921.92731971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12559782
PAW double counting = 61664.43201415 -60042.09513131
entropy T*S EENTRO = 0.00465896
eigenvalues EBANDS = -2207.83841204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63725356 eV
energy without entropy = -415.64191252 energy(sigma->0) = -415.63880655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14202
total energy-change (2. order) :-0.1432637E+00 (-0.3163893E-02)
number of electron 674.0000010 magnetization 1.6998441
augmentation part 200.0662731 magnetization 1.5595317
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.657288 electrons x Angstroem
Tr[quadrupol] -14407.963677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012639 eV
added-field ion interaction -58.461609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24921E+00 rms(broyden)= 0.24920E+00
rms(prec ) = 0.31355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
20.0626 2.5825 2.5825 2.3673 2.3673 1.3242 1.3242 1.3162 0.9683 0.9683
0.6600 0.6600 0.6934 0.6934 0.5463 0.5069 0.5069 0.3969 0.3969 0.0937
0.3387 0.3315 0.3315 0.1262 0.2648 0.2648 0.2363 0.2363 0.2269 0.1979
0.1867 0.1850 0.1589 0.1656 0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.17802298
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402911.66160974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.81699209
PAW double counting = 61687.05329779 -60065.22447945
entropy T*S EENTRO = 0.00271665
eigenvalues EBANDS = -2215.35942494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78051725 eV
energy without entropy = -415.78323391 energy(sigma->0) = -415.78142281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12609
total energy-change (2. order) :-0.4634258E-01 (-0.1370143E-02)
number of electron 674.0000010 magnetization 1.2067299
augmentation part 200.0976741 magnetization 1.2239272
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.672279 electrons x Angstroem
Tr[quadrupol] -14408.041025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013222 eV
added-field ion interaction -55.783264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22075E+00 rms(broyden)= 0.22075E+00
rms(prec ) = 0.27945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
21.0727 2.5621 2.5621 2.5406 2.5406 1.3173 1.3173 1.2288 1.0949 1.0949
0.6605 0.6605 0.7219 0.7219 0.6011 0.5046 0.5046 0.3974 0.3974 0.4044
0.0937 0.3297 0.3297 0.1262 0.2902 0.2571 0.2571 0.2383 0.2383 0.2294
0.1978 0.1867 0.1849 0.1589 0.1633 0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.85578485
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402898.05134196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62571231
PAW double counting = 61697.23289996 -60075.69500368
entropy T*S EENTRO = 0.00196497
eigenvalues EBANDS = -2231.21084364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82685983 eV
energy without entropy = -415.82882480 energy(sigma->0) = -415.82751482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12095
total energy-change (2. order) :-0.9160441E-01 (-0.9506328E-03)
number of electron 674.0000010 magnetization 1.0654100
augmentation part 200.1195503 magnetization 1.1755469
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.671693 electrons x Angstroem
Tr[quadrupol] -14407.801239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013199 eV
added-field ion interaction -53.730601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19226E+00 rms(broyden)= 0.19226E+00
rms(prec ) = 0.24244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
21.4762 2.5873 2.5873 2.5354 2.5354 1.3002 1.3002 1.2372 1.1825 1.1825
0.7412 0.7412 0.6601 0.6601 0.5050 0.5050 0.5579 0.5429 0.3975 0.3975
0.0937 0.3396 0.3256 0.3256 0.1262 0.2663 0.2663 0.2406 0.2406 0.2303
0.2092 0.1978 0.1867 0.1850 0.1589 0.1641 0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.90847101
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402882.69152763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38593120
PAW double counting = 61700.16432543 -60078.80222322
entropy T*S EENTRO = 0.00274716
eigenvalues EBANDS = -2248.30015556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91846424 eV
energy without entropy = -415.92121140 energy(sigma->0) = -415.91937996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11063
total energy-change (2. order) :-0.1056188E+00 (-0.4691360E-03)
number of electron 674.0000010 magnetization 0.9584779
augmentation part 200.1293296 magnetization 1.0807967
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.686906 electrons x Angstroem
Tr[quadrupol] -14408.299410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013804 eV
added-field ion interaction -36.502367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15430E+00 rms(broyden)= 0.15430E+00
rms(prec ) = 0.18826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
21.8422 2.5954 2.5954 2.5260 2.5260 1.2789 1.2789 1.3453 1.2429 1.2429
0.7754 0.7754 0.6593 0.6593 0.6405 0.6405 0.5099 0.5099 0.3971 0.3971
0.0937 0.3646 0.3317 0.3317 0.1262 0.2830 0.2616 0.2616 0.2367 0.2367
0.2273 0.1979 0.1867 0.1849 0.1589 0.1753 0.1627 0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.13610072
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402871.24631571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19313530
PAW double counting = 61697.22731734 -60075.88832408
entropy T*S EENTRO = 0.00253890
eigenvalues EBANDS = -2276.86250289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02408306 eV
energy without entropy = -416.02662196 energy(sigma->0) = -416.02492936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11075
total energy-change (2. order) :-0.1704822E+00 (-0.4669457E-03)
number of electron 674.0000010 magnetization 0.9727992
augmentation part 200.1407876 magnetization 1.0866702
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.643283 electrons x Angstroem
Tr[quadrupol] -14408.083871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012106 eV
added-field ion interaction -24.587721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13953E+00 rms(broyden)= 0.13953E+00
rms(prec ) = 0.17484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
21.9726 2.6500 2.6500 2.5205 2.5205 1.6683 1.2861 1.2861 1.1845 1.1845
0.8384 0.8384 0.6591 0.6591 0.6636 0.6636 0.5122 0.5122 0.4589 0.3970
0.3970 0.0937 0.3627 0.3270 0.3270 0.1262 0.2776 0.2587 0.2587 0.2372
0.2372 0.2287 0.1978 0.1867 0.1849 0.1589 0.1640 0.1670 0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.05244414
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402854.18446072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93317431
PAW double counting = 61691.63899792 -60070.27611642
entropy T*S EENTRO = 0.00172764
eigenvalues EBANDS = -2305.77429949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19456525 eV
energy without entropy = -416.19629289 energy(sigma->0) = -416.19514113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11358
total energy-change (2. order) :-0.6923697E-01 (-0.5148496E-03)
number of electron 674.0000010 magnetization 1.0255011
augmentation part 200.1518265 magnetization 1.0968510
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.585167 electrons x Angstroem
Tr[quadrupol] -14406.816054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010017 eV
added-field ion interaction -31.095926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11854E+00 rms(broyden)= 0.11854E+00
rms(prec ) = 0.15097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
22.1133 2.8132 2.8132 2.5285 2.5285 1.9975 1.3183 1.3183 1.1693 1.1693
0.9769 0.9769 0.6597 0.6597 0.6934 0.6934 0.5820 0.5085 0.5085 0.3972
0.3972 0.0937 0.3884 0.3310 0.3310 0.3186 0.1262 0.2632 0.2632 0.2538
0.2371 0.2371 0.2285 0.1978 0.1867 0.1849 0.1589 0.1637 0.1661 0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.54632793
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402833.84616481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77066974
PAW double counting = 61690.30720851 -60068.93822952
entropy T*S EENTRO = 0.00129055
eigenvalues EBANDS = -2319.51887198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26380223 eV
energy without entropy = -416.26509277 energy(sigma->0) = -416.26423241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12481
total energy-change (2. order) :-0.1441470E+00 (-0.9780649E-03)
number of electron 674.0000010 magnetization 0.8770032
augmentation part 200.1693946 magnetization 0.8704730
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.504304 electrons x Angstroem
Tr[quadrupol] -14405.332847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007440 eV
added-field ion interaction -26.798885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64982E-01 rms(broyden)= 0.64979E-01
rms(prec ) = 0.73804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
22.2124 2.9182 2.9182 2.5456 2.5456 2.3875 1.3072 1.3072 1.1963 1.1963
1.1062 1.1062 0.6597 0.6597 0.7313 0.7313 0.6083 0.5076 0.5076 0.4830
0.3971 0.3971 0.0937 0.3714 0.3279 0.3279 0.1262 0.3036 0.2686 0.2626
0.2515 0.2366 0.2366 0.2283 0.1978 0.1867 0.1849 0.1589 0.1636 0.1662
0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.84594574
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402800.60697092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47991465
PAW double counting = 61693.02298271 -60071.69566981
entropy T*S EENTRO = 0.00052264
eigenvalues EBANDS = -2356.86864160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40794922 eV
energy without entropy = -416.40847186 energy(sigma->0) = -416.40812344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12250
total energy-change (2. order) :-0.2093847E+00 (-0.8244595E-03)
number of electron 674.0000010 magnetization 0.5878171
augmentation part 200.1883391 magnetization 0.5499497
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.424423 electrons x Angstroem
Tr[quadrupol] -14403.868772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005270 eV
added-field ion interaction -21.287621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50303E-01 rms(broyden)= 0.50300E-01
rms(prec ) = 0.52472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
22.3047 3.8500 2.5606 2.5606 2.5718 2.5718 1.4417 1.4417 1.2819 1.2819
0.9830 0.9830 0.7625 0.7625 0.6595 0.6595 0.5934 0.5934 0.5081 0.5081
0.3972 0.3972 0.0937 0.3852 0.3640 0.3289 0.3289 0.1262 0.2952 0.2634
0.2634 0.2498 0.2369 0.2369 0.2285 0.1978 0.1867 0.1849 0.1589 0.1637
0.1660 0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.35938017
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402767.00097741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14518154
PAW double counting = 61694.47942962 -60073.18483603
entropy T*S EENTRO = 0.00003026
eigenvalues EBANDS = -2395.82950947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61733397 eV
energy without entropy = -416.61736423 energy(sigma->0) = -416.61734406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11696
total energy-change (2. order) :-0.6655123E-01 (-0.5851041E-03)
number of electron 674.0000010 magnetization 0.5476765
augmentation part 200.2070085 magnetization 0.5270405
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.351786 electrons x Angstroem
Tr[quadrupol] -14402.941878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003620 eV
added-field ion interaction -11.346874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49839E-01 rms(broyden)= 0.49838E-01
rms(prec ) = 0.52654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3139
22.2538 5.0819 2.8601 2.5615 2.5615 1.8274 1.7972 1.7972 1.2825 1.2825
1.0737 0.8875 0.8875 0.6596 0.6596 0.7054 0.7054 0.7289 0.5090 0.5090
0.5546 0.3972 0.3972 0.0937 0.3806 0.3299 0.3299 0.3244 0.1262 0.2795
0.2636 0.2636 0.2480 0.2367 0.2367 0.2284 0.1978 0.1867 0.1849 0.1589
0.1636 0.1661 0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.30177672
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402739.23309094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98801364
PAW double counting = 61696.51106825 -60075.26303882
entropy T*S EENTRO = 0.00013080
eigenvalues EBANDS = -2433.40271221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68388520 eV
energy without entropy = -416.68401600 energy(sigma->0) = -416.68392880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11461
total energy-change (2. order) :-0.6752267E-01 (-0.4408002E-03)
number of electron 674.0000010 magnetization 0.4850171
augmentation part 200.2172171 magnetization 0.4537249
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.307420 electrons x Angstroem
Tr[quadrupol] -14402.117878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002765 eV
added-field ion interaction -8.081395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46360E-01 rms(broyden)= 0.46359E-01
rms(prec ) = 0.48416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
22.1214 6.2372 2.8694 2.5524 2.5524 2.1988 2.1988 1.2989 1.2989 1.2768
1.2768 0.9568 0.9568 0.6596 0.6596 0.7351 0.7351 0.7142 0.5755 0.5089
0.5089 0.3972 0.3972 0.0937 0.4009 0.4009 0.3301 0.3301 0.3099 0.1262
0.2763 0.2606 0.2606 0.2465 0.2367 0.2367 0.2284 0.1978 0.1867 0.1849
0.1589 0.1636 0.1661 0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.56811074
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402720.78183042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86861269
PAW double counting = 61704.92007218 -60083.76940454
entropy T*S EENTRO = 0.00011510
eigenvalues EBANDS = -2454.97105098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75140787 eV
energy without entropy = -416.75152297 energy(sigma->0) = -416.75144624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11544
total energy-change (2. order) :-0.8868670E-01 (-0.4530541E-03)
number of electron 674.0000010 magnetization 0.0577297
augmentation part 200.2174050 magnetization 0.0305828
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.298229 electrons x Angstroem
Tr[quadrupol] -14401.670156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002602 eV
added-field ion interaction -6.949969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40363E-01 rms(broyden)= 0.40363E-01
rms(prec ) = 0.42354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
22.5653 4.3104 2.6434 2.6434 2.6837 2.4085 1.5570 1.1318 1.1318 0.9400
0.8831 0.8831 0.0936 0.6516 0.6516 0.6161 0.4926 0.4926 0.5544 0.4794
0.4794 0.1023 0.1023 0.3895 0.3465 0.3207 0.3207 0.3000 0.1570 0.2826
0.1651 0.1974 0.1826 0.1844 0.1876 0.2642 0.2329 0.2417 0.2487 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.69969953
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402712.10836373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75877378
PAW double counting = 61712.63649233 -60091.57113961
entropy T*S EENTRO = 0.00007312
eigenvalues EBANDS = -2464.66959734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84009456 eV
energy without entropy = -416.84016768 energy(sigma->0) = -416.84011894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12808
total energy-change (2. order) :-0.2949127E-01 (-0.9327004E-03)
number of electron 674.0000010 magnetization 0.0308495
augmentation part 200.1938418 magnetization 0.1048034
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.384800 electrons x Angstroem
Tr[quadrupol] -14402.795968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004332 eV
added-field ion interaction -7.819350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36699E-01 rms(broyden)= 0.36696E-01
rms(prec ) = 0.42194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
22.4970 5.6244 2.6638 2.6638 2.7590 2.1892 1.3791 1.3791 1.1391 1.1391
0.9196 0.9196 0.7022 0.7022 0.0936 0.6164 0.5121 0.5121 0.5042 0.4623
0.4623 0.1041 0.1041 0.4148 0.4058 0.3277 0.3277 0.3054 0.2886 0.2886
0.1569 0.1651 0.1974 0.1835 0.1837 0.1874 0.2617 0.2329 0.2412 0.2476
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.82858932
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402737.25570242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82238270
PAW double counting = 61703.35839820 -60082.19204004
entropy T*S EENTRO = 0.00057348
eigenvalues EBANDS = -2438.84575442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86958583 eV
energy without entropy = -416.87015931 energy(sigma->0) = -416.86977699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11675
total energy-change (2. order) :-0.5109087E-01 (-0.4527203E-03)
number of electron 674.0000010 magnetization 0.1277337
augmentation part 200.1866292 magnetization 0.1873175
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.380580 electrons x Angstroem
Tr[quadrupol] -14402.372940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004237 eV
added-field ion interaction -7.733603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26832E-01 rms(broyden)= 0.26832E-01
rms(prec ) = 0.28585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3491
22.4216 6.7511 2.6652 2.6652 2.8248 1.9174 1.6900 1.6900 1.1231 1.1231
0.9095 0.9095 0.0936 0.7273 0.7273 0.6165 0.5350 0.5350 0.4623 0.4623
0.5062 0.5062 0.1041 0.1041 0.4139 0.3602 0.3207 0.3207 0.1573 0.3083
0.1651 0.1833 0.1839 0.1874 0.1975 0.2886 0.2781 0.2611 0.2329 0.2403
0.2472 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.91443078
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402730.50684233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76440380
PAW double counting = 61702.26003652 -60081.05000351
entropy T*S EENTRO = 0.00043313
eigenvalues EBANDS = -2445.71710245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92067670 eV
energy without entropy = -416.92110983 energy(sigma->0) = -416.92082108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11581
total energy-change (2. order) :-0.4341634E-01 (-0.3360761E-03)
number of electron 674.0000010 magnetization 0.1027302
augmentation part 200.1791347 magnetization 0.1292323
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.380082 electrons x Angstroem
Tr[quadrupol] -14401.186286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004226 eV
added-field ion interaction -24.733716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20081E-01 rms(broyden)= 0.20080E-01
rms(prec ) = 0.20646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
22.4512 8.2266 2.6741 2.6741 2.8816 1.9873 1.9873 1.6810 1.1307 1.1307
0.9210 0.9210 0.0936 0.7392 0.7392 0.6373 0.5930 0.5930 0.4957 0.4957
0.4920 0.4920 0.4886 0.1038 0.1038 0.3925 0.3421 0.3215 0.3215 0.1574
0.3043 0.1651 0.2868 0.1833 0.1839 0.1874 0.1975 0.2725 0.2327 0.2562
0.2480 0.2423 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.91432911
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402726.98513146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73392002
PAW double counting = 61700.88239033 -60079.61535974
entropy T*S EENTRO = 0.00040866
eigenvalues EBANDS = -2432.30861733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96409304 eV
energy without entropy = -416.96450170 energy(sigma->0) = -416.96422926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11674
total energy-change (2. order) :-0.4246723E-01 (-0.2436690E-03)
number of electron 674.0000010 magnetization 0.0444259
augmentation part 200.1779755 magnetization 0.0583118
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.384391 electrons x Angstroem
Tr[quadrupol] -14400.520053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004323 eV
added-field ion interaction -33.042230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21404E-01 rms(broyden)= 0.21403E-01
rms(prec ) = 0.25388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3910
22.4990 9.3127 2.6812 2.6812 2.8982 2.0690 2.0690 1.6575 1.1343 1.1343
0.9465 0.9465 0.8507 0.0936 0.6555 0.6555 0.6591 0.6591 0.5284 0.5284
0.4636 0.4636 0.4918 0.1039 0.1039 0.4082 0.3747 0.3408 0.3264 0.1573
0.3061 0.3061 0.2902 0.1651 0.1836 0.1836 0.1874 0.1975 0.2683 0.2328
0.2566 0.2480 0.2400 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.60571835
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402723.47873445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69882724
PAW double counting = 61699.59659231 -60078.29546850
entropy T*S EENTRO = 0.00028749
eigenvalues EBANDS = -2427.54775005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00656027 eV
energy without entropy = -417.00684776 energy(sigma->0) = -417.00665610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.3957103E-01 (-0.1094259E-03)
number of electron 674.0000010 magnetization 0.0596854
augmentation part 200.1802837 magnetization 0.0716939
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.385096 electrons x Angstroem
Tr[quadrupol] -14400.257872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004338 eV
added-field ion interaction -35.400822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19184E-01 rms(broyden)= 0.19184E-01
rms(prec ) = 0.22403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
19.0837 7.5320 2.3166 2.3166 2.6074 2.2112 1.4979 0.9909 0.9909 1.0287
1.0287 0.8854 0.7278 0.7278 0.0927 0.5424 0.5424 0.5882 0.5665 0.5665
0.4982 0.0905 0.0905 0.3957 0.1410 0.3532 0.1657 0.1777 0.1882 0.1971
0.3181 0.2167 0.3049 0.2950 0.2945 0.2525 0.2426 0.2469 0.2469 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.24711052
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402721.02367189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65981157
PAW double counting = 61699.54388835 -60078.24093064
entropy T*S EENTRO = 0.00031600
eigenvalues EBANDS = -2427.64662256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04613130 eV
energy without entropy = -417.04644730 energy(sigma->0) = -417.04623663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10902
total energy-change (2. order) :-0.2383293E-01 (-0.4523701E-04)
number of electron 674.0000010 magnetization 0.1240860
augmentation part 200.1821131 magnetization 0.1327791
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.390094 electrons x Angstroem
Tr[quadrupol] -14400.238679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004452 eV
added-field ion interaction -37.024131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17037E-01 rms(broyden)= 0.17036E-01
rms(prec ) = 0.17488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3043
18.9945 8.3903 2.2844 2.2844 2.6785 2.3213 1.4735 1.0776 1.0776 1.0336
1.0336 0.9631 0.0921 0.7291 0.7291 0.5827 0.5827 0.5882 0.5654 0.5654
0.5310 0.0850 0.0850 0.4374 0.3845 0.3515 0.1469 0.3145 0.3145 0.1657
0.1771 0.1881 0.1974 0.2174 0.2968 0.2855 0.2663 0.2493 0.2493 0.2417
0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.62368779
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402722.23075296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64324014
PAW double counting = 61701.53919000 -60080.26151998
entropy T*S EENTRO = 0.00030054
eigenvalues EBANDS = -2424.79807713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06996423 eV
energy without entropy = -417.07026477 energy(sigma->0) = -417.07006441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11429
total energy-change (2. order) :-0.3895635E-01 (-0.5132312E-04)
number of electron 674.0000010 magnetization 0.0969728
augmentation part 200.1825612 magnetization 0.0846982
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.393688 electrons x Angstroem
Tr[quadrupol] -14400.188835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004534 eV
added-field ion interaction -37.365229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18155E-01 rms(broyden)= 0.18154E-01
rms(prec ) = 0.18622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
18.9916 9.0918 2.7884 2.2916 2.2916 2.4029 1.3934 1.3934 1.0484 1.0484
1.0374 1.0374 0.7538 0.7538 0.0917 0.6877 0.5866 0.5866 0.5808 0.5115
0.5115 0.4764 0.0858 0.0858 0.4185 0.3544 0.1468 0.3385 0.3178 0.3074
0.2952 0.1657 0.1768 0.1881 0.1974 0.2167 0.2731 0.2641 0.2491 0.2491
0.2418 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.28250749
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402722.08477556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61079389
PAW double counting = 61701.76781197 -60080.49167249
entropy T*S EENTRO = 0.00034675
eigenvalues EBANDS = -2424.60789998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10892058 eV
energy without entropy = -417.10926732 energy(sigma->0) = -417.10903616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10180
total energy-change (2. order) :-0.2796582E-01 (-0.2104231E-04)
number of electron 674.0000010 magnetization 0.1129976
augmentation part 200.1840754 magnetization 0.1013300
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.400676 electrons x Angstroem
Tr[quadrupol] -14400.244918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004697 eV
added-field ion interaction -36.833042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19836E-01 rms(broyden)= 0.19836E-01
rms(prec ) = 0.21180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3263
18.9095 9.9073 2.8422 2.2809 2.2809 2.5111 1.5400 1.5400 1.0628 1.0628
1.0703 1.0703 0.8098 0.8098 0.0921 0.7337 0.6165 0.6165 0.5809 0.5002
0.5002 0.4812 0.4812 0.0839 0.0839 0.3873 0.3546 0.1480 0.3165 0.3165
0.1657 0.1769 0.1879 0.1974 0.2158 0.3001 0.2895 0.2699 0.2564 0.2475
0.2475 0.2428 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.81453217
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402722.46808033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58502957
PAW double counting = 61700.56054288 -60079.28238358
entropy T*S EENTRO = 0.00034602
eigenvalues EBANDS = -2424.76084049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13688639 eV
energy without entropy = -417.13723242 energy(sigma->0) = -417.13700173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9407
total energy-change (2. order) :-0.1144693E-01 (-0.1137202E-04)
number of electron 674.0000010 magnetization 0.1503172
augmentation part 200.1843169 magnetization 0.1337511
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.405336 electrons x Angstroem
Tr[quadrupol] -14400.318053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004806 eV
added-field ion interaction -36.052013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21349E-01 rms(broyden)= 0.21349E-01
rms(prec ) = 0.22296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3370
18.7376 10.8477 2.8853 2.2362 2.2362 2.5658 1.9061 1.4899 1.1669 1.1669
1.0742 1.0742 0.8163 0.8163 0.0935 0.7199 0.6115 0.6115 0.5397 0.5397
0.5970 0.0840 0.0840 0.5046 0.4848 0.4144 0.1482 0.3668 0.3526 0.1657
0.1764 0.1879 0.1975 0.2147 0.3184 0.3089 0.2996 0.2886 0.2669 0.2546
0.2455 0.2455 0.2424 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.59545124
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402722.99667074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57501169
PAW double counting = 61700.21140608 -60078.93193530
entropy T*S EENTRO = 0.00037129
eigenvalues EBANDS = -2425.01593494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14833333 eV
energy without entropy = -417.14870462 energy(sigma->0) = -417.14845709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8704
total energy-change (2. order) :-0.3344176E-02 (-0.7010032E-05)
number of electron 674.0000010 magnetization 0.1379517
augmentation part 200.1840313 magnetization 0.1135440
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.407908 electrons x Angstroem
Tr[quadrupol] -14400.344198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004868 eV
added-field ion interaction -36.280783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22988E-01 rms(broyden)= 0.22988E-01
rms(prec ) = 0.23149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
12.2816 12.2816 2.8896 2.0116 2.0116 2.3954 2.0939 1.2135 1.2135 1.2132
0.7792 0.7792 0.0919 0.7589 0.6785 0.6785 0.5808 0.5227 0.5227 0.5198
0.0771 0.0771 0.4180 0.3885 0.1482 0.3544 0.3353 0.1655 0.1753 0.1878
0.2068 0.3088 0.3088 0.2789 0.2673 0.2502 0.2502 0.2430 0.2430 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.36662020
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402723.66935511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57359507
PAW double counting = 61700.53789381 -60079.25921786
entropy T*S EENTRO = 0.00041910
eigenvalues EBANDS = -2424.11560008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15167750 eV
energy without entropy = -417.15209660 energy(sigma->0) = -417.15181720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7651
total energy-change (2. order) :-0.6140135E-03 (-0.4003353E-05)
number of electron 674.0000010 magnetization 0.1244253
augmentation part 200.1840347 magnetization 0.1026540
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.411009 electrons x Angstroem
Tr[quadrupol] -14400.383515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004942 eV
added-field ion interaction -36.556644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24734E-01 rms(broyden)= 0.24734E-01
rms(prec ) = 0.24799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2470
12.3828 12.3828 2.9109 2.0412 2.0412 2.4156 2.1041 1.2083 1.2083 1.2148
0.7961 0.7961 0.7590 0.6908 0.6908 0.0875 0.5789 0.5789 0.5095 0.5095
0.0720 0.0720 0.4249 0.3809 0.3809 0.3442 0.1474 0.3129 0.3129 0.1655
0.1754 0.1876 0.2032 0.2738 0.2738 0.2646 0.2482 0.2482 0.2426 0.2445
0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.09068473
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402724.44466651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57342785
PAW double counting = 61700.35080514 -60079.07196480
entropy T*S EENTRO = 0.00041915
eigenvalues EBANDS = -2423.06496443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15229152 eV
energy without entropy = -417.15271067 energy(sigma->0) = -417.15243123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6944
total energy-change (2. order) : 0.1278148E-03 (-0.2074536E-05)
number of electron 674.0000010 magnetization 0.1048594
augmentation part 200.1839606 magnetization 0.0860684
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.413152 electrons x Angstroem
Tr[quadrupol] -14400.344783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004994 eV
added-field ion interaction -37.979940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26031E-01 rms(broyden)= 0.26031E-01
rms(prec ) = 0.26099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2336
12.2192 12.2192 2.9259 2.2159 2.2159 2.4334 2.1050 1.1994 1.1994 1.2056
0.8808 0.8808 0.7547 0.7094 0.7094 0.0884 0.5849 0.5849 0.5130 0.5130
0.0653 0.0653 0.4013 0.4013 0.4235 0.1470 0.1655 0.1772 0.1865 0.1965
0.3697 0.3550 0.3361 0.3059 0.2981 0.2688 0.2607 0.2577 0.2391 0.2473
0.2428 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.66733686
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402724.93781988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57392254
PAW double counting = 61700.30063028 -60079.02190046
entropy T*S EENTRO = 0.00042881
eigenvalues EBANDS = -2421.14872920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15216370 eV
energy without entropy = -417.15259251 energy(sigma->0) = -417.15230664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7091
total energy-change (2. order) : 0.5904929E-03 (-0.3349103E-05)
number of electron 674.0000010 magnetization 0.1116803
augmentation part 200.1838465 magnetization 0.0979226
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.416202 electrons x Angstroem
Tr[quadrupol] -14400.312977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005068 eV
added-field ion interaction -39.502115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27920E-01 rms(broyden)= 0.27920E-01
rms(prec ) = 0.27993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2263
12.2980 12.2980 2.9117 2.2809 2.2809 2.4517 2.1256 1.2105 1.1738 1.1738
0.9819 0.9819 0.0892 0.7530 0.6823 0.6823 0.5221 0.5221 0.5756 0.5756
0.5310 0.5310 0.0591 0.0591 0.4145 0.3786 0.3621 0.1454 0.3347 0.3107
0.3107 0.1655 0.1796 0.1796 0.1873 0.2815 0.2677 0.2309 0.2522 0.2522
0.2437 0.2437 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.14508852
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402725.61764534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57461569
PAW double counting = 61700.16586844 -60078.88781456
entropy T*S EENTRO = 0.00043179
eigenvalues EBANDS = -2418.94608511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15157321 eV
energy without entropy = -417.15200500 energy(sigma->0) = -417.15171714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6646
total energy-change (2. order) : 0.3408881E-03 (-0.2462035E-05)
number of electron 674.0000010 magnetization 0.1182435
augmentation part 200.1834471 magnetization 0.1038605
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.418066 electrons x Angstroem
Tr[quadrupol] -14400.331132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005113 eV
added-field ion interaction -39.678977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29922E-01 rms(broyden)= 0.29922E-01
rms(prec ) = 0.30011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2102
12.3179 12.3179 2.9365 2.2770 2.2770 2.4521 2.1238 1.1983 1.1983 1.2209
0.9774 0.9774 0.0784 0.6864 0.6864 0.7495 0.6607 0.6607 0.5114 0.5114
0.5499 0.5499 0.0570 0.0570 0.4141 0.3782 0.3582 0.1450 0.1655 0.1790
0.1790 0.1872 0.3283 0.3088 0.3088 0.2803 0.2252 0.2521 0.2521 0.2659
0.2585 0.2469 0.2416 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.96818106
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402726.11433140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57566029
PAW double counting = 61700.29196325 -60079.01452895
entropy T*S EENTRO = 0.00044474
eigenvalues EBANDS = -2418.27258868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15123232 eV
energy without entropy = -417.15167706 energy(sigma->0) = -417.15138057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5983
total energy-change (2. order) : 0.3909798E-03 (-0.1801236E-05)
number of electron 674.0000010 magnetization 0.1040917
augmentation part 200.1831674 magnetization 0.0888014
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.419431 electrons x Angstroem
Tr[quadrupol] -14400.340868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005147 eV
added-field ion interaction -39.808522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31615E-01 rms(broyden)= 0.31615E-01
rms(prec ) = 0.31704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1223
10.1878 10.1878 2.5062 2.5062 1.9207 1.8021 0.7153 1.2802 1.2802 1.1680
0.8776 0.8776 0.0902 0.6664 0.6664 0.7019 0.7019 0.6263 0.5698 0.5698
0.0515 0.0515 0.4094 0.4094 0.3838 0.3625 0.1656 0.1773 0.1773 0.3203
0.1876 0.2023 0.3041 0.2926 0.2777 0.2236 0.2627 0.2483 0.2420 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.83860225
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402726.43828089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57625238
PAW double counting = 61700.29743124 -60079.02015731
entropy T*S EENTRO = 0.00045180
eigenvalues EBANDS = -2417.81910816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15084134 eV
energy without entropy = -417.15129314 energy(sigma->0) = -417.15099194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6257
total energy-change (2. order) : 0.1260795E-04 (-0.5634929E-06)
number of electron 674.0000010 magnetization 0.1129712
augmentation part 200.1832992 magnetization 0.1009857
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.419255 electrons x Angstroem
Tr[quadrupol] -14400.337454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005142 eV
added-field ion interaction -39.791828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30559E-01 rms(broyden)= 0.30559E-01
rms(prec ) = 0.30631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1193
10.3877 10.3877 2.4999 2.4999 1.9019 1.9019 0.9747 1.2779 1.2779 1.1360
0.8629 0.8629 0.0815 0.6655 0.6655 0.7039 0.7039 0.6238 0.6031 0.6031
0.0530 0.0530 0.4113 0.4113 0.3856 0.3618 0.3393 0.1751 0.1751 0.1657
0.1857 0.1949 0.3034 0.2998 0.2805 0.2249 0.2643 0.2532 0.2414 0.2414
0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.85530109
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402726.28541115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57547646
PAW double counting = 61700.15145749 -60078.87400271
entropy T*S EENTRO = 0.00044300
eigenvalues EBANDS = -2417.98806027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15082873 eV
energy without entropy = -417.15127173 energy(sigma->0) = -417.15097640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4927
total energy-change (2. order) :-0.3421428E-03 (-0.1953149E-06)
number of electron 674.0000010 magnetization 0.1073787
augmentation part 200.1833290 magnetization 0.0933177
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.418791 electrons x Angstroem
Tr[quadrupol] -14400.334446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005131 eV
added-field ion interaction -39.747804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30255E-01 rms(broyden)= 0.30255E-01
rms(prec ) = 0.30330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1262
10.4077 10.4077 1.7821 2.4243 2.4243 2.1553 1.9204 1.2499 1.2499 1.0641
0.8706 0.8706 0.7393 0.7393 0.7193 0.7193 0.0687 0.6450 0.6450 0.0533
0.0533 0.5424 0.4276 0.4133 0.4133 0.3891 0.3427 0.1657 0.1828 0.1828
0.1878 0.1878 0.3198 0.3008 0.2210 0.2797 0.2797 0.2704 0.2412 0.2412
0.2538 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.89933561
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402726.23730898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57590718
PAW double counting = 61700.28701972 -60079.00966002
entropy T*S EENTRO = 0.00044532
eigenvalues EBANDS = -2418.08087706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15117088 eV
energy without entropy = -417.15161619 energy(sigma->0) = -417.15131932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4547
total energy-change (2. order) :-0.3012215E-03 (-0.5558091E-06)
number of electron 674.0000010 magnetization 0.0978195
augmentation part 200.1835520 magnetization 0.0847812
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.418284 electrons x Angstroem
Tr[quadrupol] -14400.330028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005118 eV
added-field ion interaction -39.699736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29251E-01 rms(broyden)= 0.29251E-01
rms(prec ) = 0.29324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
10.7524 10.7524 2.1073 2.3594 2.3594 2.1464 1.9225 1.3096 1.3096 1.1195
1.1195 1.0535 0.7317 0.7317 0.7641 0.7641 0.0758 0.6454 0.6454 0.0555
0.0555 0.5016 0.4523 0.4523 0.4578 0.4006 0.3811 0.3559 0.1656 0.1820
0.1820 0.1884 0.1884 0.3179 0.3044 0.2210 0.2842 0.2802 0.2413 0.2413
0.2618 0.2543 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.94741650
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402726.07310170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57555032
PAW double counting = 61700.23201332 -60078.95457375
entropy T*S EENTRO = 0.00044439
eigenvalues EBANDS = -2418.29318853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15147210 eV
energy without entropy = -417.15191649 energy(sigma->0) = -417.15162023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5935
total energy-change (2. order) :-0.3307847E-03 (-0.9045623E-06)
number of electron 674.0000010 magnetization 0.1002458
augmentation part 200.1838250 magnetization 0.0890897
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.418006 electrons x Angstroem
Tr[quadrupol] -14400.326830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005112 eV
added-field ion interaction -39.673307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27987E-01 rms(broyden)= 0.27987E-01
rms(prec ) = 0.28056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1474
11.0283 11.0283 2.1745 2.3530 2.3530 2.0117 1.7229 1.7229 1.2568 1.2568
1.0995 1.0995 0.0933 0.7776 0.7776 0.6991 0.6991 0.6639 0.6324 0.6324
0.0523 0.0523 0.4315 0.4315 0.4136 0.4136 0.3869 0.3635 0.3349 0.1657
0.1819 0.1819 0.1889 0.1889 0.3087 0.2961 0.2212 0.2823 0.2705 0.2574
0.2529 0.2382 0.2471 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.97385189
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402725.92448734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57494311
PAW double counting = 61700.13058074 -60078.85287706
entropy T*S EENTRO = 0.00044159
eigenvalues EBANDS = -2418.46822318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15180288 eV
energy without entropy = -417.15224448 energy(sigma->0) = -417.15195008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5966
total energy-change (2. order) :-0.5468752E-03 (-0.1314581E-05)
number of electron 674.0000010 magnetization 0.1141418
augmentation part 200.1839100 magnetization 0.1023929
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.417581 electrons x Angstroem
Tr[quadrupol] -14400.322494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005101 eV
added-field ion interaction -39.632973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26550E-01 rms(broyden)= 0.26550E-01
rms(prec ) = 0.26614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1022
9.4685 9.4685 2.5933 1.5778 2.1936 2.1936 1.3184 1.2625 1.2625 1.0425
1.0425 0.8388 0.8388 0.7893 0.1093 0.6686 0.6686 0.6202 0.5191 0.5191
0.0618 0.0618 0.4022 0.3774 0.3774 0.3538 0.1657 0.1729 0.1890 0.2152
0.3170 0.3106 0.2932 0.2790 0.2358 0.2699 0.2610 0.2440 0.2503 0.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.01419676
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402725.79597041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57462421
PAW double counting = 61700.20748273 -60078.92975675
entropy T*S EENTRO = 0.00043514
eigenvalues EBANDS = -2418.63732880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15234976 eV
energy without entropy = -417.15278490 energy(sigma->0) = -417.15249481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6692
total energy-change (2. order) :-0.5434458E-03 (-0.1314172E-05)
number of electron 674.0000010 magnetization 0.0600876
augmentation part 200.1834512 magnetization 0.0454687
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.418361 electrons x Angstroem
Tr[quadrupol] -14400.340501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005120 eV
added-field ion interaction -39.706995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25513E-01 rms(broyden)= 0.25513E-01
rms(prec ) = 0.25590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1305
9.7444 9.7444 2.6240 2.6406 2.2004 2.2004 1.6169 1.3021 1.1780 1.1780
0.8580 0.8580 0.1155 0.8062 0.7887 0.7037 0.7037 0.6133 0.5412 0.5412
0.0618 0.0618 0.4362 0.3769 0.3769 0.3502 0.1655 0.1731 0.1807 0.1975
0.3268 0.3153 0.3092 0.2256 0.2907 0.2777 0.2667 0.2557 0.2449 0.2493
0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.94015571
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402726.19560417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57528538
PAW double counting = 61700.47196003 -60079.19444785
entropy T*S EENTRO = 0.00042833
eigenvalues EBANDS = -2418.16463799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15289320 eV
energy without entropy = -417.15332154 energy(sigma->0) = -417.15303598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7768
total energy-change (2. order) :-0.1845799E-02 (-0.2171997E-04)
number of electron 674.0000010 magnetization 0.0373037
augmentation part 200.1848722 magnetization 0.0318287
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.418963 electrons x Angstroem
Tr[quadrupol] -14400.279935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005135 eV
added-field ion interaction -41.014132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18763E-01 rms(broyden)= 0.18763E-01
rms(prec ) = 0.18820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
9.9378 9.6985 5.5974 2.5114 2.2846 2.2210 1.6397 1.4135 1.2242 1.2242
1.1375 0.8559 0.8559 0.1007 0.7887 0.7380 0.6040 0.6040 0.6213 0.0694
0.0694 0.5009 0.5009 0.4362 0.1653 0.1705 0.1767 0.1975 0.3754 0.3629
0.3321 0.3321 0.2249 0.3103 0.3014 0.2827 0.2454 0.2504 0.2504 0.2531
0.2661 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.63300358
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402725.88423526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57266397
PAW double counting = 61700.16099256 -60078.88426419
entropy T*S EENTRO = 0.00042526
eigenvalues EBANDS = -2417.16729228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15473900 eV
energy without entropy = -417.15516426 energy(sigma->0) = -417.15488076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8693
total energy-change (2. order) :-0.1890368E-02 (-0.3597007E-04)
number of electron 674.0000010 magnetization 0.0189629
augmentation part 200.1855175 magnetization 0.0160972
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.418264 electrons x Angstroem
Tr[quadrupol] -14400.219885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005118 eV
added-field ion interaction -42.193653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10206E-01 rms(broyden)= 0.10206E-01
rms(prec ) = 0.10257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2435
10.7485 9.9316 6.6303 2.6063 2.2833 2.2833 1.7538 1.4235 1.2562 1.2562
1.1379 0.8687 0.8687 0.8673 0.1039 0.7430 0.6188 0.6188 0.6261 0.5507
0.5507 0.0625 0.0625 0.4631 0.4387 0.3801 0.1652 0.1717 0.1766 0.3552
0.1944 0.3243 0.3243 0.3091 0.2973 0.2249 0.2767 0.2665 0.2497 0.2497
0.2468 0.2508 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.45349950
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402725.62060635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57155719
PAW double counting = 61700.23825130 -60078.96129119
entropy T*S EENTRO = 0.00041334
eigenvalues EBANDS = -2416.25242052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15662937 eV
energy without entropy = -417.15704271 energy(sigma->0) = -417.15676715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7882
total energy-change (2. order) :-0.8987784E-03 (-0.1116656E-04)
number of electron 674.0000010 magnetization 0.0066214
augmentation part 200.1858169 magnetization 0.0060012
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.417227 electrons x Angstroem
Tr[quadrupol] -14401.238154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005093 eV
added-field ion interaction -22.171538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58296E-02 rms(broyden)= 0.58294E-02
rms(prec ) = 0.60280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
11.4795 10.0214 7.1382 2.5578 2.4052 2.2581 1.8085 1.6433 1.2475 1.2475
1.0481 1.0481 0.8606 0.8606 0.1046 0.7420 0.6873 0.6288 0.6288 0.6191
0.0573 0.0573 0.5185 0.5185 0.4394 0.3804 0.1652 0.1715 0.1766 0.1931
0.3435 0.3435 0.3253 0.3253 0.2170 0.3105 0.2958 0.2762 0.2665 0.2463
0.2463 0.2462 0.2551 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.47564070
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402725.64310878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57145119
PAW double counting = 61700.14875336 -60078.87093893
entropy T*S EENTRO = 0.00041562
eigenvalues EBANDS = -2436.25370866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15752815 eV
energy without entropy = -417.15794377 energy(sigma->0) = -417.15766669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6919
total energy-change (2. order) :-0.3462573E-03 (-0.2359292E-05)
number of electron 674.0000010 magnetization 0.0068558
augmentation part 200.1858920 magnetization 0.0077723
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.417663 electrons x Angstroem
Tr[quadrupol] -14401.746180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005103 eV
added-field ion interaction -12.225577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38741E-02 rms(broyden)= 0.38739E-02
rms(prec ) = 0.39433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0822
9.9243 5.7382 4.4809 2.5321 2.1662 1.8319 1.5216 1.1338 1.1338 1.1038
0.1192 0.9577 0.8652 0.7840 0.7840 0.7867 0.0524 0.0524 0.6337 0.5827
0.5157 0.4943 0.4943 0.3783 0.3672 0.3672 0.1659 0.1743 0.1837 0.2005
0.3367 0.3189 0.2983 0.2339 0.2839 0.2675 0.2675 0.2463 0.2544 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.42159089
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402725.65984031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57134987
PAW double counting = 61700.02626503 -60078.74811912
entropy T*S EENTRO = 0.00040663
eigenvalues EBANDS = -2446.18349476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15787441 eV
energy without entropy = -417.15828104 energy(sigma->0) = -417.15800995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6516
total energy-change (2. order) :-0.2218743E-03 (-0.1152859E-05)
number of electron 674.0000010 magnetization 0.0071553
augmentation part 200.1857655 magnetization 0.0074433
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.418233 electrons x Angstroem
Tr[quadrupol] -14401.938282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005117 eV
added-field ion interaction -8.498719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30329E-02 rms(broyden)= 0.30327E-02
rms(prec ) = 0.32920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0844
9.9718 5.8360 4.5054 2.5504 2.0984 2.0984 1.5219 1.2578 1.2578 1.0139
1.0139 1.0137 0.1203 0.8365 0.7591 0.7591 0.6630 0.0523 0.0523 0.5725
0.5290 0.5290 0.5337 0.3924 0.3736 0.3736 0.1658 0.1744 0.1804 0.1999
0.3420 0.3191 0.2325 0.2992 0.2932 0.2806 0.2672 0.2672 0.2462 0.2544
0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.14843485
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402725.70369414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57159939
PAW double counting = 61699.98826242 -60078.71012072
entropy T*S EENTRO = 0.00039552
eigenvalues EBANDS = -2449.86694097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15809628 eV
energy without entropy = -417.15849180 energy(sigma->0) = -417.15822812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5365
total energy-change (2. order) :-0.1826814E-03 (-0.4424616E-06)
number of electron 674.0000010 magnetization 0.0072495
augmentation part 200.1857790 magnetization 0.0073830
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.419231 electrons x Angstroem
Tr[quadrupol] -14402.011946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005142 eV
added-field ion interaction -7.268192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29103E-02 rms(broyden)= 0.29101E-02
rms(prec ) = 0.32289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0773
9.9747 5.8750 4.6386 2.5735 2.1316 2.1316 1.5364 1.3061 1.3061 1.0705
1.0705 0.9931 0.1213 0.8382 0.7535 0.7535 0.6841 0.0503 0.0503 0.6178
0.5685 0.5033 0.5033 0.4105 0.3742 0.3652 0.1658 0.1744 0.1805 0.3431
0.1990 0.3195 0.3000 0.2974 0.2974 0.2345 0.2345 0.2744 0.2686 0.2449
0.2536 0.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.37893756
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402725.89231451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57227702
PAW double counting = 61699.94114646 -60078.66342629
entropy T*S EENTRO = 0.00039534
eigenvalues EBANDS = -2450.90926190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15827896 eV
energy without entropy = -417.15867431 energy(sigma->0) = -417.15841074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4017
total energy-change (2. order) :-0.5157151E-04 (-0.1296377E-06)
number of electron 674.0000010 magnetization 0.0073226
augmentation part 200.1857872 magnetization 0.0073796
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.419511 electrons x Angstroem
Tr[quadrupol] -14402.078848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005149 eV
added-field ion interaction -6.021374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29237E-02 rms(broyden)= 0.29236E-02
rms(prec ) = 0.31399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0754
9.9799 5.9407 4.6329 2.5728 2.1534 2.1534 1.5755 1.5755 1.1300 1.1300
1.1063 1.0063 0.8573 0.1203 0.7532 0.7532 0.7446 0.6520 0.0551 0.0551
0.6005 0.5326 0.5326 0.4755 0.4257 0.3767 0.3767 0.3432 0.1657 0.1755
0.1837 0.1805 0.2031 0.3195 0.3038 0.2982 0.2333 0.2820 0.2699 0.2624
0.2473 0.2555 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.62574795
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402725.95529768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57257337
PAW double counting = 61699.92776559 -60078.65041839
entropy T*S EENTRO = 0.00039910
eigenvalues EBANDS = -2452.09306784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15833053 eV
energy without entropy = -417.15872964 energy(sigma->0) = -417.15846357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4262
total energy-change (2. order) :-0.5130248E-04 (-0.1381049E-06)
number of electron 674.0000010 magnetization 0.0071941
augmentation part 200.1858520 magnetization 0.0070691
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.419666 electrons x Angstroem
Tr[quadrupol] -14402.081868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005152 eV
added-field ion interaction -6.023607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26089E-02 rms(broyden)= 0.26088E-02
rms(prec ) = 0.27152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0854
10.0028 6.1630 4.6267 2.5675 2.5675 2.1122 1.8581 1.5317 1.1684 1.1684
1.0605 1.0605 0.9001 0.1158 0.8555 0.7539 0.7539 0.6712 0.0560 0.0560
0.6261 0.5489 0.5014 0.4892 0.4892 0.3819 0.3766 0.1655 0.1737 0.1790
0.1756 0.2015 0.3450 0.3390 0.2279 0.3152 0.3066 0.2984 0.2823 0.2696
0.2625 0.2520 0.2550 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.62351106
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402725.99301389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57280160
PAW double counting = 61699.91827357 -60078.64132573
entropy T*S EENTRO = 0.00040109
eigenvalues EBANDS = -2452.05299689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15838184 eV
energy without entropy = -417.15878292 energy(sigma->0) = -417.15851553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5017
total energy-change (2. order) :-0.2534309E-04 (-0.2814011E-06)
number of electron 674.0000010 magnetization 0.0136291
augmentation part 200.1859454 magnetization 0.0132085
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.419748 electrons x Angstroem
Tr[quadrupol] -14402.017385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005154 eV
added-field ion interaction -7.277142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20815E-02 rms(broyden)= 0.20813E-02
rms(prec ) = 0.21815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9953
9.9096 3.4189 2.5937 2.5937 2.1096 1.7976 1.4688 1.2245 1.1156 1.1156
1.0069 0.9023 0.8041 0.8041 0.7800 0.0286 0.6784 0.6565 0.5187 0.5187
0.5044 0.4402 0.3845 0.1657 0.1748 0.1786 0.3620 0.3483 0.3303 0.2042
0.2164 0.3130 0.2984 0.2916 0.2786 0.2446 0.2670 0.2599 0.2505 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.36997457
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402725.95670603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57297951
PAW double counting = 61699.87217653 -60078.59538800
entropy T*S EENTRO = 0.00040257
eigenvalues EBANDS = -2450.83581368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15840718 eV
energy without entropy = -417.15880975 energy(sigma->0) = -417.15854137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6968
total energy-change (2. order) : 0.2272869E-03 (-0.3168870E-05)
number of electron 674.0000010 magnetization 0.0133840
augmentation part 200.1869273 magnetization 0.0111690
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.418429 electrons x Angstroem
Tr[quadrupol] -14401.880790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005122 eV
added-field ion interaction -9.751148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22755E-02 rms(broyden)= 0.22750E-02
rms(prec ) = 0.32391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9967
10.0659 3.5149 2.6158 2.6158 2.0925 1.8035 1.5988 1.2284 1.2284 1.1502
0.9974 0.8928 0.8928 0.8115 0.8115 0.6951 0.0172 0.6399 0.5258 0.5258
0.4806 0.4806 0.3966 0.1658 0.1750 0.1785 0.2030 0.2148 0.3622 0.3622
0.3429 0.3301 0.3147 0.2975 0.2446 0.2514 0.2514 0.2635 0.2585 0.2784
0.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.89600058
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402725.67563888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57499909
PAW double counting = 61699.80363945 -60078.52878475
entropy T*S EENTRO = 0.00041823
eigenvalues EBANDS = -2448.64278096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15817989 eV
energy without entropy = -417.15859813 energy(sigma->0) = -417.15831930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5390
total energy-change (2. order) :-0.1096726E-03 (-0.1835934E-06)
number of electron 674.0000010 magnetization 0.0107144
augmentation part 200.1869719 magnetization 0.0085540
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.417575 electrons x Angstroem
Tr[quadrupol] -14401.929072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005101 eV
added-field ion interaction -8.485352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14447E-02 rms(broyden)= 0.14444E-02
rms(prec ) = 0.20286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9937
10.0924 3.5334 2.6336 2.6336 2.1590 1.7884 1.6490 1.2414 1.2414 1.1501
0.9967 0.9085 0.9085 0.7945 0.7945 0.7928 0.0252 0.6594 0.6594 0.5311
0.5016 0.5016 0.4454 0.3845 0.1654 0.1739 0.1792 0.3648 0.2022 0.2050
0.3483 0.3295 0.3119 0.3119 0.2954 0.2824 0.2777 0.2405 0.2634 0.2502
0.2502 0.2580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.16181766
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402725.39884963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57448750
PAW double counting = 61699.92607987 -60078.65144674
entropy T*S EENTRO = 0.00041221
eigenvalues EBANDS = -2450.18475781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15828957 eV
energy without entropy = -417.15870178 energy(sigma->0) = -417.15842697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4246
total energy-change (2. order) :-0.4352182E-04 (-0.1020923E-06)
number of electron 674.0000010 magnetization 0.0056002
augmentation part 200.1870340 magnetization 0.0038975
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.417246 electrons x Angstroem
Tr[quadrupol] -14401.921591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005093 eV
added-field ion interaction -8.478662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10541E-02 rms(broyden)= 0.10536E-02
rms(prec ) = 0.14498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9971
10.0955 3.7235 2.6873 2.6873 2.1586 1.8235 1.4484 1.3670 1.3083 1.3083
1.0694 0.9469 0.9469 0.8737 0.7881 0.7881 0.0291 0.6924 0.6515 0.5104
0.5104 0.5216 0.4769 0.4095 0.1654 0.1740 0.1792 0.1979 0.1979 0.3668
0.3668 0.3472 0.3257 0.3151 0.3011 0.2953 0.2799 0.2772 0.2414 0.2634
0.2477 0.2506 0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.16851540
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402725.24775059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57446084
PAW double counting = 61699.96248556 -60078.68765483
entropy T*S EENTRO = 0.00040935
eigenvalues EBANDS = -2450.34276618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15833309 eV
energy without entropy = -417.15874243 energy(sigma->0) = -417.15846954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3908
total energy-change (2. order) :-0.3226876E-04 (-0.6829269E-07)
number of electron 674.0000010 magnetization 0.0021508
augmentation part 200.1871000 magnetization 0.0014380
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.416766 electrons x Angstroem
Tr[quadrupol] -14401.853294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005081 eV
added-field ion interaction -9.712378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92482E-03 rms(broyden)= 0.92435E-03
rms(prec ) = 0.12994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0119
10.1005 4.4286 2.6896 2.6896 2.1577 1.8638 1.5435 1.4007 1.4007 1.2974
1.0609 1.0047 0.9853 0.9006 0.7925 0.7925 0.0298 0.6967 0.6535 0.5678
0.5319 0.5319 0.5018 0.5018 0.4031 0.1654 0.1745 0.1793 0.1793 0.3617
0.3617 0.1997 0.3320 0.3320 0.3173 0.2374 0.3003 0.2476 0.2507 0.2564
0.2641 0.2712 0.2787 0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.93481127
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402725.10631577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57415290
PAW double counting = 61699.99343626 -60078.71785331
entropy T*S EENTRO = 0.00040575
eigenvalues EBANDS = -2449.25096981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15836536 eV
energy without entropy = -417.15877111 energy(sigma->0) = -417.15850061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4712
total energy-change (2. order) :-0.3512450E-04 (-0.1171037E-06)
number of electron 674.0000010 magnetization 0.0004598
augmentation part 200.1870761 magnetization 0.0003624
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.416563 electrons x Angstroem
Tr[quadrupol] -14401.784692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005076 eV
added-field ion interaction -10.950509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42669E-03 rms(broyden)= 0.42566E-03
rms(prec ) = 0.57597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0236
8.9543 4.8475 2.6923 2.4643 2.1222 1.5376 1.3102 1.3102 1.3671 1.0697
1.0697 1.0591 0.8829 0.8829 0.7353 0.7353 0.0372 0.6532 0.6103 0.5356
0.5356 0.4830 0.4144 0.3958 0.1743 0.1823 0.1823 0.1967 0.3680 0.2305
0.3361 0.3307 0.3133 0.3133 0.2981 0.2814 0.2501 0.2537 0.2623 0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.69668578
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402724.97585935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57392247
PAW double counting = 61699.95347626 -60078.67694477
entropy T*S EENTRO = 0.00040453
eigenvalues EBANDS = -2448.14405276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15840048 eV
energy without entropy = -417.15880501 energy(sigma->0) = -417.15853532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3058
total energy-change (2. order) :-0.1279498E-04 (-0.2660225E-07)
number of electron 674.0000010 magnetization -0.0003725
augmentation part 200.1870467 magnetization -0.0002106
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.416417 electrons x Angstroem
Tr[quadrupol] -14401.781914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005073 eV
added-field ion interaction -10.946673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16590E-03 rms(broyden)= 0.16330E-03
rms(prec ) = 0.19686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0374
8.9590 5.4123 2.6847 2.5359 2.1227 1.5219 1.4619 1.4619 1.3597 1.1376
1.1376 1.0570 0.8933 0.8933 0.7337 0.7337 0.0383 0.6617 0.6266 0.5566
0.5357 0.5357 0.4775 0.4139 0.1743 0.1808 0.1873 0.1938 0.3746 0.3675
0.2192 0.3349 0.2987 0.3171 0.3114 0.3114 0.2802 0.2501 0.2538 0.2625
0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.70052469
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402724.91227100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57374261
PAW double counting = 61699.98444075 -60078.70770300
entropy T*S EENTRO = 0.00040252
eigenvalues EBANDS = -2448.21151721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15841328 eV
energy without entropy = -417.15881579 energy(sigma->0) = -417.15854745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3313
total energy-change (2. order) :-0.1092660E-04 (-0.4041459E-07)
number of electron 674.0000010 magnetization -0.0003954
augmentation part 200.1870445 magnetization -0.0001485
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.416370 electrons x Angstroem
Tr[quadrupol] -14401.717766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005072 eV
added-field ion interaction -12.187730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20843E-03 rms(broyden)= 0.20639E-03
rms(prec ) = 0.26747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0379
9.0103 5.5165 2.7005 2.5456 2.1227 1.6577 1.6577 1.4930 1.3053 1.2563
1.1460 1.0582 0.9003 0.9003 0.7347 0.7347 0.0380 0.6816 0.6605 0.5942
0.5375 0.5375 0.4905 0.4157 0.1770 0.1770 0.1917 0.1917 0.1973 0.3879
0.3681 0.3396 0.3292 0.3187 0.3069 0.3069 0.2988 0.2801 0.2506 0.2506
0.2625 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.45946909
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402724.87855476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57371396
PAW double counting = 61699.98815676 -60078.71147147
entropy T*S EENTRO = 0.00040223
eigenvalues EBANDS = -2447.00410737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15842420 eV
energy without entropy = -417.15882644 energy(sigma->0) = -417.15855828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) :-0.1367372E-04 (-0.2426230E-07)
number of electron 674.0000010 magnetization -0.0002092
augmentation part 200.1870316 magnetization 0.0000031
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.416301 electrons x Angstroem
Tr[quadrupol] -14401.715613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005070 eV
added-field ion interaction -12.185702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11191E-03 rms(broyden)= 0.10806E-03
rms(prec ) = 0.13314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0435
9.1528 5.6095 2.6999 2.5452 2.1347 1.8334 1.8334 1.4744 1.2884 1.2884
1.2077 1.0589 0.9067 0.9067 0.8422 0.7311 0.7311 0.0380 0.6603 0.6099
0.5357 0.5357 0.5400 0.4655 0.4104 0.1728 0.1787 0.1841 0.1972 0.1972
0.3679 0.3603 0.3348 0.3279 0.3153 0.3153 0.2982 0.2472 0.2499 0.2819
0.2765 0.2625 0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.46149896
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402724.83135095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57364537
PAW double counting = 61699.99607320 -60078.71939949
entropy T*S EENTRO = 0.00040223
eigenvalues EBANDS = -2447.05327456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15843788 eV
energy without entropy = -417.15884010 energy(sigma->0) = -417.15857195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2573
total energy-change (2. order) :-0.4372450E-05 (-0.1087146E-07)
number of electron 674.0000010 magnetization -0.0002092
augmentation part 200.1870316 magnetization 0.0000031
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.416269 electrons x Angstroem
Tr[quadrupol] -14401.714305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005069 eV
added-field ion interaction -12.184758 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.46244361
Ewald energy TEWEN = 352735.46333404
-Hartree energ DENC = -402724.80169187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57365224
PAW double counting = 61700.00596413 -60078.72936345
entropy T*S EENTRO = 0.00040118
eigenvalues EBANDS = -2447.08381543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15844225 eV
energy without entropy = -417.15884342 energy(sigma->0) = -417.15857597
--------------------------------------------------------------------------------------------------------
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 -73.6980 2 -73.6844 3 -73.6959 4 -73.6895 5 -73.7018
6 -73.6967 7 -73.6988 8 -73.6980 9 -73.6931 10 -73.6881
11 -73.6928 12 -73.6818 13 -73.6903 14 -73.6745 15 -73.7005
16 -73.6962 17 -74.2060 18 -74.2220 19 -74.2126 20 -74.2072
21 -74.1974 22 -74.2134 23 -74.2133 24 -74.2289 25 -74.2167
26 -74.2088 27 -74.2043 28 -74.2045 29 -74.2130 30 -74.2100
31 -74.2034 32 -74.2273 33 -74.2680 34 -74.2013 35 -74.2374
36 -74.2139 37 -74.1900 38 -74.1963 39 -74.2044 40 -74.1958
41 -74.2210 42 -74.2089 43 -74.2163 44 -74.2154 45 -74.2020
46 -74.2116 47 -74.2226 48 -74.1983 49 -73.8964 50 -73.6482
51 -73.7189 52 -73.6698 53 -73.7256 54 -73.6911 55 -73.7163
56 -73.7062 57 -73.6829 58 -73.7033 59 -73.6955 60 -73.7006
61 -73.7259 62 -73.7135 63 -73.7005 64 -73.6999 65 -40.7797
66 -40.7636 67 -39.7953 68 -39.8314 69 -77.3795 70 -76.0968
71 -77.3157 72 -77.2258 73 -95.4012
E-fermi : -0.0424 XC(G=0): -5.1413 alpha+bet : -5.4019
Fermi energy: -0.0424140585
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9024 1.00000
2 -21.9745 1.00000
3 -21.5672 1.00000
4 -20.6831 1.00000
5 -11.1366 1.00000
6 -9.7576 1.00000
7 -9.6437 1.00000
8 -8.5637 1.00000
9 -8.2865 1.00000
10 -7.8204 1.00000
11 -7.8153 1.00000
12 -7.8102 1.00000
13 -7.8046 1.00000
14 -7.8020 1.00000
15 -7.7981 1.00000
16 -7.4931 1.00000
17 -7.3105 1.00000
18 -7.1890 1.00000
19 -7.1620 1.00000
20 -7.1218 1.00000
21 -6.8908 1.00000
22 -6.8801 1.00000
23 -6.8761 1.00000
24 -6.7783 1.00000
25 -6.7366 1.00000
26 -6.7357 1.00000
27 -6.7320 1.00000
28 -6.7264 1.00000
29 -6.7170 1.00000
30 -6.7149 1.00000
31 -6.7109 1.00000
32 -6.7062 1.00000
33 -6.5248 1.00000
34 -6.2736 1.00000
35 -6.2715 1.00000
36 -6.2631 1.00000
37 -5.9941 1.00000
38 -5.9798 1.00000
39 -5.9779 1.00000
40 -5.9735 1.00000
41 -5.9686 1.00000
42 -5.9665 1.00000
43 -5.9661 1.00000
44 -5.9609 1.00000
45 -5.9577 1.00000
46 -5.9557 1.00000
47 -5.9549 1.00000
48 -5.9531 1.00000
49 -5.9518 1.00000
50 -5.9493 1.00000
51 -5.9443 1.00000
52 -5.8764 1.00000
53 -5.8639 1.00000
54 -5.8606 1.00000
55 -5.8086 1.00000
56 -5.8050 1.00000
57 -5.8026 1.00000
58 -5.8008 1.00000
59 -5.7976 1.00000
60 -5.7949 1.00000
61 -5.6356 1.00000
62 -5.6122 1.00000
63 -5.6114 1.00000
64 -5.6074 1.00000
65 -5.6023 1.00000
66 -5.5987 1.00000
67 -5.4918 1.00000
68 -5.4857 1.00000
69 -5.4824 1.00000
70 -5.4781 1.00000
71 -5.4768 1.00000
72 -5.4728 1.00000
73 -5.1755 1.00000
74 -5.1403 1.00000
75 -5.1344 1.00000
76 -5.1330 1.00000
77 -5.1320 1.00000
78 -5.1293 1.00000
79 -5.0868 1.00000
80 -5.0401 1.00000
81 -5.0388 1.00000
82 -5.0265 1.00000
83 -4.9859 1.00000
84 -4.9727 1.00000
85 -4.9697 1.00000
86 -4.9655 1.00000
87 -4.9601 1.00000
88 -4.9378 1.00000
89 -4.9327 1.00000
90 -4.9292 1.00000
91 -4.9277 1.00000
92 -4.9237 1.00000
93 -4.9198 1.00000
94 -4.8357 1.00000
95 -4.7291 1.00000
96 -4.5796 1.00000
97 -4.5330 1.00000
98 -4.5271 1.00000
99 -4.5161 1.00000
100 -4.5136 1.00000
101 -4.5065 1.00000
102 -4.4907 1.00000
103 -4.4753 1.00000
104 -4.4708 1.00000
105 -4.4686 1.00000
106 -4.4631 1.00000
107 -4.4619 1.00000
108 -4.4579 1.00000
109 -4.4544 1.00000
110 -4.4530 1.00000
111 -4.4498 1.00000
112 -4.4490 1.00000
113 -4.4392 1.00000
114 -4.3861 1.00000
115 -4.3306 1.00000
116 -4.3274 1.00000
117 -4.3240 1.00000
118 -4.3195 1.00000
119 -4.3138 1.00000
120 -4.3047 1.00000
121 -4.0831 1.00000
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spin component 2
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71301
E6 (eV) : -19.9396
E8 (eV) : -17.7734
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388421.21172387683.31218************ -405.74617 -64.65934 53.55018
Hartree398701.16535398097.18373************ -252.52282 -38.26137 88.47013
E(xc) -2990.68187 -2991.09304 -3010.46366 -0.57059 -0.08838 -0.15392
Local ************************805246.36886 636.59985 104.49230 -139.10199
n-local 306.62644 307.43843 244.55888 -0.76602 -0.70192 -0.97131
augment 3336.09675 3335.82789 3451.60589 0.89358 -0.23544 -0.57074
Kinetic 9847.69736 9851.21171 10186.82966 22.57419 -2.51849 -2.28590
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68695 -39.63000 -26.66993 0.02367 0.01375 -0.02304
-------------------------------------------------------------------------------------
Total -65.92131 -65.59182 2.87735 0.48568 -1.95889 -1.08658
in kB -34.15100 -33.98030 1.49063 0.25161 -1.01482 -0.56291
external pressure = -22.21 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00709 6.36860 0.01954 0.005899 0.001580 -0.014468
9.62271 8.76847 0.01209 0.004822 -0.004516 -0.001467
8.23873 6.36939 0.01948 -0.004832 -0.005744 -0.036285
6.85005 8.76969 0.01844 -0.002895 0.000120 -0.022385
12.39395 3.96658 0.02221 0.002547 -0.003892 -0.015288
11.01066 1.56521 0.02843 -0.002871 -0.003198 -0.019209
9.62399 3.96692 0.02096 -0.000383 -0.007403 -0.026145
2.69660 1.56877 0.02473 -0.002336 -0.000694 -0.001437
15.16443 8.76854 0.02140 -0.001513 -0.002030 -0.019492
13.77641 6.36825 0.01609 0.002168 0.000614 -0.015998
12.39299 8.76688 0.01835 0.001156 -0.003590 -0.005603
5.46370 6.36915 0.01416 -0.006256 -0.004551 -0.034193
8.23646 1.56318 0.02438 -0.002139 -0.006027 -0.015653
6.85181 3.96501 0.01640 -0.002947 -0.003522 -0.017675
5.46353 1.56548 0.02768 0.009378 0.000143 0.004634
4.07805 3.96470 0.02365 0.002129 0.000011 -0.012206
12.39349 7.16430 2.31563 0.007545 0.001107 0.003508
11.01091 4.76340 2.31489 0.017859 -0.004122 -0.027552
9.62619 7.16658 2.31379 -0.000057 0.006655 -0.026755
13.78128 4.76332 2.31398 0.010949 0.005784 -0.008409
11.01050 9.56399 2.31814 0.003612 0.000050 0.006283
4.09095 2.36875 2.33615 0.002819 0.010988 -0.003677
8.24263 9.57014 2.31014 0.001815 0.019398 -0.011832
12.40584 2.36564 2.32382 0.011492 0.007775 -0.002177
8.24049 4.76070 2.30735 0.000420 0.012549 -0.041843
6.85158 7.16589 2.30216 -0.002631 0.009217 -0.034791
5.46818 4.76180 2.30571 -0.005508 0.006014 -0.004345
15.16396 7.16356 2.30655 0.002966 0.000780 -0.011484
9.62479 2.36217 2.31621 0.007750 -0.004498 -0.023064
13.77814 9.56597 2.32122 0.004882 -0.003815 -0.007981
6.85178 2.36462 2.32137 -0.004545 0.003386 -0.005480
16.55351 9.56793 2.31958 0.004956 0.000905 -0.010624
5.47520 3.16658 4.59266 0.009702 0.022243 0.024097
4.07681 5.56195 4.55192 0.009411 0.007163 0.015471
2.70177 3.16170 4.59075 0.030031 0.017177 0.020555
12.39178 5.55712 4.57104 0.017427 0.002727 -0.002856
6.84884 0.76087 4.58529 0.008506 0.005142 -0.006701
11.00988 7.96269 4.57814 0.002741 0.013357 -0.000758
4.08166 0.76316 4.58293 0.010845 0.023901 0.006336
13.78241 7.97000 4.56903 0.004884 -0.000241 0.001551
9.63279 5.55847 4.56255 0.006505 0.026919 -0.048351
8.24912 3.15221 4.56156 -0.008098 0.027746 -0.040894
6.86118 5.57035 4.53731 0.011018 0.003088 -0.004800
11.02277 3.14861 4.56814 0.013345 0.006793 -0.028086
8.23696 7.98445 4.55182 0.004203 0.010634 -0.022546
1.31430 0.76709 4.58345 0.003342 0.015071 -0.009756
5.46638 7.97928 4.55640 0.008028 -0.005909 -0.015247
9.62768 0.76272 4.58223 -0.002395 0.006867 -0.011798
6.84442 3.96028 6.81060 0.028462 -0.004262 0.047916
5.45772 1.54338 6.89200 0.021074 0.042208 -0.008765
4.05099 3.97432 6.87741 0.051747 0.032453 0.053448
8.24061 1.54896 6.87801 0.009623 0.033389 -0.024234
5.47091 6.39548 6.79557 0.020325 -0.003553 0.015708
15.16514 8.76569 6.88544 0.004037 0.018239 -0.028286
13.76490 6.37608 6.84502 0.035519 0.002824 0.016027
12.39338 8.76101 6.88611 0.018708 0.023632 -0.011171
2.69207 1.55642 6.89334 0.010227 0.019080 -0.005168
12.39213 3.95945 6.88550 0.013810 0.014765 -0.032238
11.01316 1.55493 6.88964 -0.005549 0.020609 -0.020001
9.66086 3.95516 6.83392 0.001817 0.032189 -0.064850
9.62972 8.77178 6.88432 -0.006296 0.000973 -0.033219
8.27319 6.40801 6.80777 -0.017498 -0.006265 -0.036163
6.85653 8.77381 6.88088 0.012943 -0.003523 -0.047916
11.01663 6.36384 6.88497 -0.007912 0.020682 -0.048575
8.19728 3.81689 9.25566 0.018490 0.031816 -0.196873
8.01931 5.30735 8.90637 0.325575 0.760195 -0.225775
5.54805 4.74804 9.41631 0.473794 -0.077820 0.010220
4.63512 5.98523 9.36253 -0.096342 -0.018521 -0.049143
7.51150 4.49279 9.05958 -0.749568 -0.984123 0.228899
4.61367 5.00732 9.38018 -0.506363 -0.053560 0.155167
8.77672 3.88072 11.23765 -0.083790 0.181991 0.360306
6.60907 5.12780 11.73088 0.759840 -0.537298 0.073251
7.42102 3.91275 11.76816 -0.528421 0.241724 0.458315
-----------------------------------------------------------------------------------
total drift: 0.000407 -0.000049 -0.001499
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8714568990 eV
energy without entropy= -454.8718580747 energy(sigma->0) = -454.87159062
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.215 7.202 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.202 7.792
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.203 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 7.204 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 0.376 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 7.838
21 0.365 0.272 7.198 7.836
22 0.366 0.273 7.198 7.837
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.275 7.198 7.838
26 0.366 0.274 7.199 7.839
27 0.366 0.274 7.199 7.838
28 0.365 0.273 7.198 7.837
29 0.366 0.274 7.198 7.838
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.274 7.196 7.835
33 0.367 0.277 7.187 7.832
34 0.366 0.273 7.200 7.839
35 0.366 0.275 7.193 7.833
36 0.365 0.273 7.198 7.836
37 0.364 0.272 7.200 7.836
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.274 7.198 7.840
42 0.367 0.275 7.199 7.841
43 0.368 0.276 7.200 7.843
44 0.367 0.275 7.199 7.840
45 0.366 0.274 7.202 7.842
46 0.366 0.274 7.198 7.838
47 0.367 0.275 7.197 7.839
48 0.365 0.273 7.199 7.838
49 0.360 0.228 7.200 7.789
50 0.374 0.212 7.210 7.795
51 0.361 0.212 7.206 7.778
52 0.375 0.213 7.209 7.797
53 0.376 0.218 7.218 7.812
54 0.375 0.215 7.203 7.793
55 0.377 0.217 7.206 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.216 7.203 7.794
59 0.376 0.215 7.202 7.793
60 0.378 0.217 7.217 7.812
61 0.377 0.218 7.199 7.794
62 0.383 0.222 7.221 7.826
63 0.376 0.216 7.202 7.794
64 0.376 0.216 7.203 7.795
65 1.158 0.637 0.356 2.152
66 1.175 0.669 0.365 2.209
67 1.184 0.669 0.360 2.213
68 1.176 0.630 0.350 2.156
69 0.148 0.643 0.000 0.790
70 0.148 0.639 0.000 0.787
71 0.155 0.623 0.000 0.778
72 0.156 0.619 0.000 0.775
73 0.523 0.693 0.108 1.324
--------------------------------------------------
tot 29.52 21.47 462.41 513.40
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): 7400.373
User time (sec): 5886.109
System time (sec): 1514.264
Elapsed time (sec): 7405.753
Maximum memory used (kb): 209504.
Average memory used (kb): N/A
Minor page faults: 710123
Major page faults: 4
Voluntary context switches: 3956