iterations/neb1_max2_image02_iter8_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 23:37:34
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 13 2.77 15 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 22 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 19 2.77 40 2.77 36 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 17 2.77 24 2.77 29 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 17 2.77 38 2.77 39 2.77 31 2.77 37 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.76 31 2.77 39 2.77 23 2.77 24 2.77 21 2.77
20 2.77 15 2.80 8 2.81 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.78 32 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.76 20 2.77 22 2.77 46 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 26 2.78
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 25 2.78 19 2.78 47 2.78
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77
33 2.78 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 17 2.77 26 2.77 40 2.77 30 2.77 27 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 17 2.77 29 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 22 2.77 33 2.77 27 2.77 30 2.77 21 2.77 25 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.76 48 2.77 26 2.77 46 2.77 29 2.77 28 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.329 0.158- 49 2.75 22 2.76 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 35 2.78
42 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 47 2.78
43 2.78 53 2.79 55 2.80 51 2.81
35 0.078 0.329 0.158- 24 2.76 44 2.76 22 2.76 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 31 2.78
48 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 41 2.77 37 2.77 17 2.77 45 2.77 40 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 22 2.77 33 2.77 37 2.77 46 2.77 21 2.77 38 2.77
23 2.78 50 2.80 61 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 19 2.77 25 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.80 60 2.80 64 2.82
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.77 33 2.78
49 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.79 49 2.80
44 0.830 0.328 0.157- 46 2.76 24 2.76 35 2.76 29 2.77 48 2.77 42 2.77 36 2.77 18 2.78
60 2.78 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 62 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.76 45 2.76 35 2.77 32 2.77 48 2.77 39 2.77 47 2.77 24 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 46 2.77 43 2.77 28 2.78
26 2.78 34 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 42 2.76 44 2.77 40 2.77 32 2.77 47 2.77 46 2.77 30 2.77 37 2.78
29 2.78 52 2.80 54 2.80 59 2.80
49 0.412 0.411 0.235- 66 2.74 33 2.75 52 2.77 50 2.78 42 2.78 53 2.79 60 2.79 51 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80
33 2.82
51 0.159 0.412 0.236- 58 2.75 57 2.76 35 2.77 55 2.78 50 2.79 33 2.79 53 2.79 49 2.80
34 2.81
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 68 2.78 49 2.79 34 2.79 55 2.79 43 2.79
62 2.79 51 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.76 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.664 0.412 0.236- 58 2.74 59 2.76 64 2.77 44 2.78 52 2.78 49 2.79 42 2.80 41 2.80
62 2.80
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.665 0.234- 66 2.15 61 2.74 64 2.75 45 2.76 41 2.76 63 2.76 43 2.79 53 2.79
60 2.80 49 2.82
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.549 0.393 0.322- 69 1.15 66 1.77
66 0.452 0.566 0.300- 69 1.11 65 1.77 62 2.15 49 2.74
67 0.251 0.502 0.328- 70 1.00 68 1.59
68 0.103 0.640 0.327- 70 0.99 67 1.59 53 2.78
69 0.443 0.494 0.325- 66 1.11 65 1.15
70 0.151 0.539 0.320- 68 0.99 67 1.00
71 0.605 0.373 0.375-
72 0.319 0.511 0.395-
73 0.476 0.422 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 : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660851980 0.663113130 0.000668600
0.411072910 0.913075280 0.000488350
0.411058050 0.663162980 0.000656050
0.160836260 0.913169160 0.000816840
0.910868630 0.412956550 0.000723230
0.911233130 0.162763590 0.001015750
0.661142840 0.412936870 0.000757910
0.161148740 0.163073320 0.000773120
0.910856960 0.913067250 0.000945950
0.910603470 0.663200450 0.000543580
0.660871780 0.912960690 0.000714870
0.160811630 0.663149870 0.000496770
0.661125530 0.162668820 0.000883270
0.411234800 0.412792070 0.000638650
0.411089850 0.162854460 0.000935570
0.161036800 0.412823400 0.000657960
0.744470900 0.745935170 0.079770130
0.744908230 0.495636480 0.079725020
0.494623310 0.746238240 0.079614740
0.994527010 0.495865300 0.079458700
0.494738520 0.995814530 0.079929570
0.245055130 0.246211060 0.080064120
0.244705700 0.996491340 0.079612130
0.995259930 0.245748770 0.079935610
0.494844210 0.495752580 0.079465690
0.244372210 0.746008610 0.079442000
0.244732810 0.495657170 0.079360890
0.994521430 0.745771180 0.079610460
0.745019850 0.245440050 0.079828760
0.744421880 0.995848720 0.080032770
0.494657840 0.245844940 0.079934730
0.994820100 0.995580010 0.080197210
0.328589550 0.328835000 0.157721410
0.077836240 0.578572980 0.156714870
0.078227920 0.328606550 0.157619540
0.828078370 0.578288340 0.157317290
0.578062480 0.078844090 0.157900480
0.578035730 0.828927910 0.157698480
0.327960410 0.079311870 0.157792500
0.827796760 0.829517520 0.157482090
0.578940800 0.578641060 0.157023370
0.579420240 0.328233430 0.157142050
0.328290800 0.579186850 0.156517990
0.829508500 0.327522090 0.157463910
0.327027850 0.830942890 0.156853770
0.078096250 0.079092520 0.157891040
0.078038580 0.829071400 0.157628220
0.828494460 0.078627860 0.157948450
0.412025760 0.410946850 0.235158110
0.411633950 0.160803780 0.237136280
0.159488050 0.411630260 0.235947470
0.662021890 0.161247810 0.236925350
0.161080070 0.662867710 0.235079630
0.911024250 0.912135750 0.237168600
0.909585020 0.662819910 0.235555520
0.661278910 0.912060060 0.237080880
0.161267820 0.161414610 0.237148760
0.911100660 0.411706680 0.236823190
0.911697080 0.161484190 0.237283260
0.663603940 0.411556530 0.235889960
0.411364960 0.912738550 0.236903820
0.411969880 0.665126400 0.234421720
0.161432310 0.912695290 0.236960300
0.661602840 0.662302220 0.236847890
0.548534170 0.393183360 0.321818540
0.452293490 0.565784260 0.300476370
0.251223230 0.501923300 0.327807910
0.103339050 0.639769050 0.326667980
0.443452640 0.494117740 0.325087700
0.151111710 0.538759920 0.320013470
0.605012660 0.373103120 0.375307920
0.319316380 0.510779130 0.395292080
0.475776030 0.421528570 0.404564210
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66085198 0.66311313 0.00066860
0.41107291 0.91307528 0.00048835
0.41105805 0.66316298 0.00065605
0.16083626 0.91316916 0.00081684
0.91086863 0.41295655 0.00072323
0.91123313 0.16276359 0.00101575
0.66114284 0.41293687 0.00075791
0.16114874 0.16307332 0.00077312
0.91085696 0.91306725 0.00094595
0.91060347 0.66320045 0.00054358
0.66087178 0.91296069 0.00071487
0.16081163 0.66314987 0.00049677
0.66112553 0.16266882 0.00088327
0.41123480 0.41279207 0.00063865
0.41108985 0.16285446 0.00093557
0.16103680 0.41282340 0.00065796
0.74447090 0.74593517 0.07977013
0.74490823 0.49563648 0.07972502
0.49462331 0.74623824 0.07961474
0.99452701 0.49586530 0.07945870
0.49473852 0.99581453 0.07992957
0.24505513 0.24621106 0.08006412
0.24470570 0.99649134 0.07961213
0.99525993 0.24574877 0.07993561
0.49484421 0.49575258 0.07946569
0.24437221 0.74600861 0.07944200
0.24473281 0.49565717 0.07936089
0.99452143 0.74577118 0.07961046
0.74501985 0.24544005 0.07982876
0.74442188 0.99584872 0.08003277
0.49465784 0.24584494 0.07993473
0.99482010 0.99558001 0.08019721
0.32858955 0.32883500 0.15772141
0.07783624 0.57857298 0.15671487
0.07822792 0.32860655 0.15761954
0.82807837 0.57828834 0.15731729
0.57806248 0.07884409 0.15790048
0.57803573 0.82892791 0.15769848
0.32796041 0.07931187 0.15779250
0.82779676 0.82951752 0.15748209
0.57894080 0.57864106 0.15702337
0.57942024 0.32823343 0.15714205
0.32829080 0.57918685 0.15651799
0.82950850 0.32752209 0.15746391
0.32702785 0.83094289 0.15685377
0.07809625 0.07909252 0.15789104
0.07803858 0.82907140 0.15762822
0.82849446 0.07862786 0.15794845
0.41202576 0.41094685 0.23515811
0.41163395 0.16080378 0.23713628
0.15948805 0.41163026 0.23594747
0.66202189 0.16124781 0.23692535
0.16108007 0.66286771 0.23507963
0.91102425 0.91213575 0.23716860
0.90958502 0.66281991 0.23555552
0.66127891 0.91206006 0.23708088
0.16126782 0.16141461 0.23714876
0.91110066 0.41170668 0.23682319
0.91169708 0.16148419 0.23728326
0.66360394 0.41155653 0.23588996
0.41136496 0.91273855 0.23690382
0.41196988 0.66512640 0.23442172
0.16143231 0.91269529 0.23696030
0.66160284 0.66230222 0.23684789
0.54853417 0.39318336 0.32181854
0.45229349 0.56578426 0.30047637
0.25122323 0.50192330 0.32780791
0.10333905 0.63976905 0.32666798
0.44345264 0.49411774 0.32508770
0.15111171 0.53875992 0.32001347
0.60501266 0.37310312 0.37530792
0.31931638 0.51077913 0.39529208
0.47577603 0.42152857 0.40456421
position of ions in cartesian coordinates (Angst):
11.00273319 6.36690488 0.01942444
9.61911034 8.76692557 0.01418775
8.23356944 6.36738352 0.01905983
6.84528227 8.76782697 0.02373117
12.38791226 3.96501736 0.02101158
11.00502146 1.56278054 0.02950999
9.61911853 3.96482840 0.02201911
2.69062849 1.56575442 0.02246100
15.16012115 8.76684847 0.02748213
13.77218681 6.36774329 0.01579231
12.38796998 8.76582533 0.02076870
5.45903996 6.36725764 0.01443237
8.23157838 1.56187060 0.02566112
6.84761062 3.96343810 0.01855432
5.46048712 1.56365303 0.02718056
4.07386431 3.96373892 0.01911532
12.38892749 7.16212372 2.31751467
11.00625805 4.75887172 2.31620411
9.62057253 7.16503365 2.31300021
13.77502472 4.76106875 2.30846688
11.00536335 9.56134950 2.32214678
4.08176001 2.36400446 2.32605579
8.23702656 9.56784791 2.31292439
12.39664224 2.35956577 2.32232226
8.23446708 4.75998646 2.30866995
6.84479089 7.16282885 2.30798170
5.46097833 4.75907038 2.30562526
15.16030342 7.16054916 2.31287587
9.62054436 2.35660158 2.31921801
13.77376709 9.56167777 2.32514499
6.84705050 2.36048915 2.32229669
16.54841731 9.55909774 2.32992237
5.46591931 3.15732124 4.58218736
4.07025248 5.55518955 4.55294494
2.68891878 3.15512776 4.57922779
12.38653339 5.55245657 4.57044670
6.84598859 0.75702440 4.58738977
11.00374360 7.95898153 4.58152118
4.07572530 0.76151581 4.58425269
13.77608741 7.96464270 4.57523453
9.62632557 5.55584322 4.56190761
8.24351909 3.15154524 4.56535555
6.85041988 5.56108365 4.54722510
11.01227911 3.14471528 4.57470636
8.23201450 7.97832844 4.55698032
1.30429061 0.75940971 4.58711552
5.46112108 7.96035926 4.57947996
9.62130403 0.75494826 4.58878342
6.84615103 3.94572116 6.83191025
5.45515166 1.54396335 6.88938086
4.05007937 3.95228294 6.85484307
8.23363894 1.54822672 6.88325284
5.46045198 6.36454847 6.82963022
15.15681216 8.75790464 6.89031984
13.75878586 6.36408952 6.84345597
12.38749119 8.75717790 6.88777136
2.68275374 1.54982826 6.88974344
12.38355616 3.95301669 6.88028484
11.00307294 1.55049633 6.89365099
9.63875265 3.95157502 6.85317226
9.62048162 8.76369245 6.88262734
8.25456292 6.38623537 6.81051635
6.84926374 8.76327709 6.88426822
11.00656266 6.35911890 6.88100244
8.26113499 3.77516436 9.34960476
8.15092861 5.43239819 8.72956324
5.56767294 4.81923486 9.52361040
4.69223687 6.14276585 9.49049268
7.65563128 4.74428949 9.44458174
4.66194855 5.17292300 9.29716312
8.77599252 3.58236320 10.90360025
6.37170666 4.90426443 11.48418830
7.61160307 4.04732193 11.75356604
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4619 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4216507E+04 (-0.2537442E+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 -0.000331 electrons x Angstroem
Tr[quadrupol] -14402.361688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005127 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741916
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403453.94629721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.86222449
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00281573
eigenvalues EBANDS = 2480.25608231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.50689992 eV
energy without entropy = 4216.50971566 energy(sigma->0) = 4216.50783850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4319378E+04 (-0.3914996E+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 -0.000331 electrons x Angstroem
Tr[quadrupol] -14402.361688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005127 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741916
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403453.94629721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.86222449
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00259330
eigenvalues EBANDS = -1839.12251161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.87147155 eV
energy without entropy = -102.86887826 energy(sigma->0) = -102.87060712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3229735E+03 (-0.3013001E+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 -0.000331 electrons x Angstroem
Tr[quadrupol] -14402.361688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005127 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741916
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403453.94629721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.86222449
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01048059
eigenvalues EBANDS = -2162.10904556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.84493162 eV
energy without entropy = -425.85541221 energy(sigma->0) = -425.84842515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10688
total energy-change (2. order) :-0.8610305E+01 (-0.8505919E+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 -0.000331 electrons x Angstroem
Tr[quadrupol] -14402.361688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005127 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741916
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403453.94629721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.86222449
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01380521
eigenvalues EBANDS = -2170.72267510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.45523654 eV
energy without entropy = -434.46904174 energy(sigma->0) = -434.45983827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.2958713E+00 (-0.2951487E+00)
number of electron 674.0000009 magnetization 69.8687594
augmentation part 188.2108536 magnetization 53.6136390
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14402.361688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97358E+01 rms(broyden)= 0.97354E+01
rms(prec ) = 0.98155E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741916
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403453.94629721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.86222449
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01351783
eigenvalues EBANDS = -2171.01825903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.75110785 eV
energy without entropy = -434.76462568 energy(sigma->0) = -434.75561379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9667
total energy-change (2. order) : 0.4380815E+02 (-0.1098271E+02)
number of electron 674.0000009 magnetization 67.5484792
augmentation part 199.7809360 magnetization 51.5175277
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.939991 electrons x Angstroem
Tr[quadrupol] -14389.044973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025850 eV
added-field ion interaction 10.698425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75806E+01 rms(broyden)= 0.75795E+01
rms(prec ) = 0.82812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7991
0.7991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.32486752
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402601.96170477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87591324
PAW double counting = 51866.92718671 -50158.83500320
entropy T*S EENTRO = -0.00354782
eigenvalues EBANDS = -2904.09903694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.94296207 eV
energy without entropy = -390.93941426 energy(sigma->0) = -390.94177947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11384
total energy-change (2. order) :-0.4276169E+03 (-0.4192663E+02)
number of electron 674.0000008 magnetization 66.1641370
augmentation part 181.2725473 magnetization 46.0459750
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -6.848098 electrons x Angstroem
Tr[quadrupol] -14399.597584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.371982 eV
added-field ion interaction -302.695564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14820E+02 rms(broyden)= 0.14819E+02
rms(prec ) = 0.20383E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5384
0.9428 0.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1049.58474677
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403431.60245583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.62581095
PAW double counting = 54983.28021558 -53301.04000811
entropy T*S EENTRO = 0.00350220
eigenvalues EBANDS = -2153.23999720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -818.55982243 eV
energy without entropy = -818.56332464 energy(sigma->0) = -818.56098983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9968
total energy-change (2. order) : 0.3347003E+03 (-0.1071325E+02)
number of electron 674.0000009 magnetization 62.8487288
augmentation part 194.9791983 magnetization 51.7962977
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.535664 electrons x Angstroem
Tr[quadrupol] -14406.474325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.068992 eV
added-field ion interaction 63.296664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87279E+01 rms(broyden)= 0.87275E+01
rms(prec ) = 0.98527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5976
1.3211 0.3287 0.1431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.87996392
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403240.49568619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.96450570
PAW double counting = 56657.49588241 -54997.78969533
entropy T*S EENTRO = 0.00898761
eigenvalues EBANDS = -2353.75187836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -483.85955704 eV
energy without entropy = -483.86854464 energy(sigma->0) = -483.86255291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10214
total energy-change (2. order) : 0.7719970E+02 (-0.7031323E+01)
number of electron 674.0000009 magnetization 59.5864867
augmentation part 200.4521595 magnetization 50.3980229
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.293156 electrons x Angstroem
Tr[quadrupol] -14381.621696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002514 eV
added-field ion interaction -13.832586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56999E+01 rms(broyden)= 0.56997E+01
rms(prec ) = 0.76963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7200
1.7754 0.6580 0.3308 0.1159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.81719262
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402494.74650254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.21038799
PAW double counting = 59726.94790319 -58102.62928468
entropy T*S EENTRO = -0.00641420
eigenvalues EBANDS = -2916.08150239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.65985680 eV
energy without entropy = -406.65344261 energy(sigma->0) = -406.65771874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) : 0.3654792E+02 (-0.3268621E+01)
number of electron 674.0000009 magnetization 57.5473118
augmentation part 200.2720050 magnetization 41.7187996
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.589964 electrons x Angstroem
Tr[quadrupol] -14407.329140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.073958 eV
added-field ion interaction -51.303136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31391E+01 rms(broyden)= 0.31390E+01
rms(prec ) = 0.41453E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7184
1.9443 0.6035 0.6035 0.3228 0.1178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.27519934
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403106.16967755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.65674204
PAW double counting = 60823.78903593 -59197.78485733
entropy T*S EENTRO = 0.00719122
eigenvalues EBANDS = -2237.71393024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.11193340 eV
energy without entropy = -370.11912462 energy(sigma->0) = -370.11433047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10323
total energy-change (2. order) :-0.8742945E+01 (-0.1706048E+01)
number of electron 674.0000009 magnetization 56.3938337
augmentation part 200.8048096 magnetization 39.2261573
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.246027 electrons x Angstroem
Tr[quadrupol] -14412.443125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001771 eV
added-field ion interaction 9.406615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36785E+01 rms(broyden)= 0.36776E+01
rms(prec ) = 0.47669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6775
2.1343 0.5685 0.4790 0.4790 0.1181 0.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.05713627
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403170.51752794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91900740
PAW double counting = 61404.89171328 -59783.59294420
entropy T*S EENTRO = -0.00504011
eigenvalues EBANDS = -2235.43558663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.85487872 eV
energy without entropy = -378.84983861 energy(sigma->0) = -378.85319869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9980
total energy-change (2. order) : 0.6466580E+01 (-0.5103133E+00)
number of electron 674.0000009 magnetization 55.0731486
augmentation part 200.8958779 magnetization 40.1868037
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.554366 electrons x Angstroem
Tr[quadrupol] -14406.841222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008991 eV
added-field ion interaction 24.503764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24882E+01 rms(broyden)= 0.24881E+01
rms(prec ) = 0.31103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6655
2.0601 0.5629 0.5629 0.5388 0.5388 0.1180 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.14706612
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403055.07550534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.81978807
PAW double counting = 61789.56936726 -60173.28850553
entropy T*S EENTRO = -0.01276023
eigenvalues EBANDS = -2353.37611263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.38829908 eV
energy without entropy = -372.37553885 energy(sigma->0) = -372.38404567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10193
total energy-change (2. order) : 0.3538585E+01 (-0.1832017E+00)
number of electron 674.0000009 magnetization 53.8352925
augmentation part 201.0602507 magnetization 37.6210561
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.700612 electrons x Angstroem
Tr[quadrupol] -14401.218773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014360 eV
added-field ion interaction 22.606542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15694E+01 rms(broyden)= 0.15694E+01
rms(prec ) = 0.19521E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6523
2.0702 0.7214 0.7214 0.1180 0.4703 0.4197 0.4197 0.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.24447409
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402950.00308711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.86443621
PAW double counting = 61537.73055718 -59918.57337934
entropy T*S EENTRO = -0.00984372
eigenvalues EBANDS = -2455.93123484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.84971433 eV
energy without entropy = -368.83987060 energy(sigma->0) = -368.84643308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10320
total energy-change (2. order) :-0.4192009E+01 (-0.1584048E+00)
number of electron 674.0000009 magnetization 51.7210123
augmentation part 200.9816650 magnetization 36.3169183
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.728130 electrons x Angstroem
Tr[quadrupol] -14397.399021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015511 eV
added-field ion interaction 19.149510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13272E+01 rms(broyden)= 0.13271E+01
rms(prec ) = 0.14090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6623
2.0649 0.9149 0.9149 0.4568 0.4568 0.4786 0.1180 0.3066 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.78629191
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402884.29494985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.68732350
PAW double counting = 61589.01031554 -59970.20236588
entropy T*S EENTRO = -0.01198136
eigenvalues EBANDS = -2517.84472056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.04172348 eV
energy without entropy = -373.02974212 energy(sigma->0) = -373.03772970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.7543277E+01 (-0.1909931E+00)
number of electron 674.0000009 magnetization 49.5065952
augmentation part 200.9476814 magnetization 34.5272156
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.664078 electrons x Angstroem
Tr[quadrupol] -14394.878139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012902 eV
added-field ion interaction 37.278677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15964E+01 rms(broyden)= 0.15963E+01
rms(prec ) = 0.19551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6696
1.8996 0.9447 0.9447 0.6653 0.6653 0.4896 0.4896 0.1180 0.2680 0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.91806785
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402844.09353424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.75876515
PAW double counting = 61662.10968185 -60043.47567854
entropy T*S EENTRO = -0.01457800
eigenvalues EBANDS = -2578.61608745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.58500017 eV
energy without entropy = -380.57042217 energy(sigma->0) = -380.58014084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11113
total energy-change (2. order) :-0.4586507E+01 (-0.2559904E+00)
number of electron 674.0000009 magnetization 47.6434496
augmentation part 200.3345862 magnetization 32.1631718
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.367203 electrons x Angstroem
Tr[quadrupol] -14398.765117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003945 eV
added-field ion interaction 24.995694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12086E+01 rms(broyden)= 0.12085E+01
rms(prec ) = 0.14686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6809
1.5266 1.5266 0.8747 0.8747 0.6815 0.6815 0.1180 0.3616 0.3616 0.2839
0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.64404149
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402959.44926183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.95338535
PAW double counting = 61574.14844538 -59952.49893992
entropy T*S EENTRO = -0.00421733
eigenvalues EBANDS = -2455.79332315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.17150680 eV
energy without entropy = -385.16728947 energy(sigma->0) = -385.17010103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10770
total energy-change (2. order) :-0.3498574E+01 (-0.1503781E+00)
number of electron 674.0000009 magnetization 45.4940584
augmentation part 200.0059027 magnetization 30.4847370
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.216855 electrons x Angstroem
Tr[quadrupol] -14401.323239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001376 eV
added-field ion interaction 9.585295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88727E+00 rms(broyden)= 0.88724E+00
rms(prec ) = 0.10239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7200
1.9272 1.9272 1.0286 0.6666 0.6666 0.7736 0.4047 0.4047 0.1180 0.2804
0.2468 0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.23621176
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403037.36666775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.40106738
PAW double counting = 61523.20075701 -59900.31409003
entropy T*S EENTRO = -0.00219550
eigenvalues EBANDS = -2364.65352648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.67008041 eV
energy without entropy = -388.66788491 energy(sigma->0) = -388.66934858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10550
total energy-change (2. order) :-0.3215809E+01 (-0.9068530E-01)
number of electron 674.0000009 magnetization 45.1308310
augmentation part 199.6749561 magnetization 29.6453428
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.169248 electrons x Angstroem
Tr[quadrupol] -14401.948810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000838 eV
added-field ion interaction 5.461092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94099E+00 rms(broyden)= 0.93957E+00
rms(prec ) = 0.11100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6790
2.0006 2.0006 0.9674 0.6698 0.6698 0.7390 0.4062 0.4062 0.2830 0.1180
0.2403 0.1973 0.1289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.11254650
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403050.58552079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.11775217
PAW double counting = 61507.65963242 -59885.29064459
entropy T*S EENTRO = 0.00102407
eigenvalues EBANDS = -2347.72904220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.88588922 eV
energy without entropy = -391.88691329 energy(sigma->0) = -391.88623058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10065
total energy-change (2. order) :-0.4035849E-01 (-0.2197393E-01)
number of electron 674.0000009 magnetization 43.1795712
augmentation part 200.1090976 magnetization 29.1060786
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.277560 electrons x Angstroem
Tr[quadrupol] -14400.730947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002254 eV
added-field ion interaction 13.924801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74135E+00 rms(broyden)= 0.74023E+00
rms(prec ) = 0.88673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6918
2.1190 2.1190 0.7352 0.7352 0.7918 0.7918 0.4955 0.4955 0.1180 0.3183
0.3183 0.2786 0.1929 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.57484020
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403014.30051913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.22011254
PAW double counting = 61470.07112886 -59847.73233496
entropy T*S EENTRO = -0.00830681
eigenvalues EBANDS = -2392.57953161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.92624770 eV
energy without entropy = -391.91794090 energy(sigma->0) = -391.92347877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11234
total energy-change (2. order) :-0.2595866E+01 (-0.4221737E-01)
number of electron 674.0000009 magnetization 40.3976651
augmentation part 200.2448890 magnetization 27.1417461
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.329759 electrons x Angstroem
Tr[quadrupol] -14400.677861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003181 eV
added-field ion interaction 18.511338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68159E+00 rms(broyden)= 0.68153E+00
rms(prec ) = 0.78764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7225
2.2095 2.2095 0.9487 0.9487 0.7290 0.7290 0.6189 0.6189 0.3896 0.3896
0.1180 0.2842 0.2404 0.2120 0.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.16044879
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402999.83388337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.99252653
PAW double counting = 61430.41735786 -59808.48609439
entropy T*S EENTRO = -0.01111552
eigenvalues EBANDS = -2411.58971689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.52211379 eV
energy without entropy = -394.51099827 energy(sigma->0) = -394.51840861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11857
total energy-change (2. order) :-0.2974641E+01 (-0.6962270E-01)
number of electron 674.0000009 magnetization 37.7162778
augmentation part 200.3316784 magnetization 25.5324359
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.400473 electrons x Angstroem
Tr[quadrupol] -14400.511592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004692 eV
added-field ion interaction 22.480944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64537E+00 rms(broyden)= 0.64537E+00
rms(prec ) = 0.72196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7579
2.6245 2.0345 1.2672 1.2672 0.6985 0.6985 0.6549 0.6549 0.4291 0.4291
0.1180 0.2975 0.2975 0.2538 0.2069 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.12854410
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402986.41675627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.78133745
PAW double counting = 61364.04156803 -59742.03101159
entropy T*S EENTRO = -0.01411521
eigenvalues EBANDS = -2429.81468420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.49675449 eV
energy without entropy = -397.48263928 energy(sigma->0) = -397.49204942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11803
total energy-change (2. order) :-0.2508611E+01 (-0.5724857E-01)
number of electron 674.0000009 magnetization 34.2042317
augmentation part 200.2731976 magnetization 22.9090654
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.350540 electrons x Angstroem
Tr[quadrupol] -14401.202181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003595 eV
added-field ion interaction 19.677906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65062E+00 rms(broyden)= 0.65062E+00
rms(prec ) = 0.73814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8097
3.3151 2.2024 1.4312 1.4312 0.7191 0.7191 0.6167 0.5916 0.5916 0.4137
0.4137 0.1180 0.2920 0.2669 0.2314 0.1945 0.2166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.32660399
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403002.74095164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.96380581
PAW double counting = 61328.00212901 -59705.74533164
entropy T*S EENTRO = -0.00931564
eigenvalues EBANDS = -2411.63066875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.00536566 eV
energy without entropy = -399.99605003 energy(sigma->0) = -400.00226045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12571
total energy-change (2. order) :-0.3020893E+01 (-0.9044102E-01)
number of electron 674.0000009 magnetization 28.6625377
augmentation part 200.1571581 magnetization 18.6620995
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.238820 electrons x Angstroem
Tr[quadrupol] -14402.499437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001669 eV
added-field ion interaction 12.693820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64103E+00 rms(broyden)= 0.64103E+00
rms(prec ) = 0.72178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8894
4.7429 2.3375 1.5202 1.5202 0.7428 0.7428 0.7390 0.6355 0.6355 0.4050
0.4050 0.1180 0.3233 0.2895 0.2503 0.1933 0.2044 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.34444362
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403029.73115642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.74243387
PAW double counting = 61261.45056066 -59638.71078768
entropy T*S EENTRO = -0.01543119
eigenvalues EBANDS = -2378.93468438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.02625832 eV
energy without entropy = -403.01082713 energy(sigma->0) = -403.02111459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13573
total energy-change (2. order) :-0.3935415E+01 (-0.1677895E+00)
number of electron 674.0000009 magnetization 24.9116885
augmentation part 200.0112504 magnetization 17.0093979
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.014510 electrons x Angstroem
Tr[quadrupol] -14405.026386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.727933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50826E+00 rms(broyden)= 0.50824E+00
rms(prec ) = 0.54303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9187
5.7269 2.3421 1.5687 1.5687 0.7511 0.7511 0.6991 0.6692 0.6692 0.4006
0.4006 0.3921 0.1180 0.2698 0.2698 0.2619 0.2027 0.1965 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38021963
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403072.70397496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.63270979
PAW double counting = 61130.14042780 -59506.52779403
entropy T*S EENTRO = -0.02345288
eigenvalues EBANDS = -2325.68817152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.96167296 eV
energy without entropy = -406.93822008 energy(sigma->0) = -406.95385533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12199
total energy-change (2. order) :-0.2271418E+01 (-0.6147602E-01)
number of electron 674.0000009 magnetization 23.5518308
augmentation part 199.9284316 magnetization 17.2134258
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.155193 electrons x Angstroem
Tr[quadrupol] -14406.833872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000705 eV
added-field ion interaction -6.396725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48261E+00 rms(broyden)= 0.48259E+00
rms(prec ) = 0.50235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8841
5.8310 2.3455 1.5796 1.5796 0.7527 0.7527 0.6742 0.6742 0.6808 0.3948
0.3948 0.3837 0.1180 0.2715 0.2517 0.2517 0.1973 0.2036 0.2036 0.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.25486277
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403099.35362304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73075021
PAW double counting = 61061.08092404 -59437.16802099
entropy T*S EENTRO = -0.02884995
eigenvalues EBANDS = -2292.57749724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23309100 eV
energy without entropy = -409.20424105 energy(sigma->0) = -409.22347435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10683
total energy-change (2. order) :-0.6327473E+00 (-0.8242190E-02)
number of electron 674.0000009 magnetization 25.0690646
augmentation part 199.6790642 magnetization 18.9808266
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.217226 electrons x Angstroem
Tr[quadrupol] -14407.518739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001380 eV
added-field ion interaction -7.009190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61973E+00 rms(broyden)= 0.61906E+00
rms(prec ) = 0.67568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8860
5.9748 2.1904 1.5181 1.5181 0.6988 0.7497 0.7497 0.7331 0.6775 0.6775
0.4856 0.4099 0.4099 0.1180 0.3007 0.3007 0.2617 0.2346 0.2167 0.1939
0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.64172163
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403105.53595012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19623028
PAW double counting = 61046.17338633 -59422.28742781
entropy T*S EENTRO = -0.03683431
eigenvalues EBANDS = -2285.84532749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.86583830 eV
energy without entropy = -409.82900398 energy(sigma->0) = -409.85356019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10783
total energy-change (2. order) : 0.4891908E+00 (-0.9763995E-02)
number of electron 674.0000009 magnetization 25.2770809
augmentation part 199.1847370 magnetization 18.6379520
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.224991 electrons x Angstroem
Tr[quadrupol] -14407.575360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001481 eV
added-field ion interaction -7.259762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98270E+00 rms(broyden)= 0.98124E+00
rms(prec ) = 0.11408E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8555
5.8859 2.1924 1.5125 1.5125 0.9091 0.7493 0.7493 0.7670 0.6667 0.6667
0.5099 0.4121 0.4121 0.1180 0.3111 0.2942 0.2629 0.2389 0.2147 0.1937
0.1884 0.0539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.39104949
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403118.28233483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09504368
PAW double counting = 61089.71270375 -59466.11570324
entropy T*S EENTRO = -0.03052722
eigenvalues EBANDS = -2272.97524234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.37664751 eV
energy without entropy = -409.34612029 energy(sigma->0) = -409.36647177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10353
total energy-change (2. order) : 0.8257590E+00 (-0.1783453E-02)
number of electron 674.0000009 magnetization 26.9256137
augmentation part 199.1845990 magnetization 20.1574292
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.220118 electrons x Angstroem
Tr[quadrupol] -14407.473346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001417 eV
added-field ion interaction -7.102524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98048E+00 rms(broyden)= 0.98042E+00
rms(prec ) = 0.11413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9438
6.4506 2.5503 2.1221 1.4667 1.4667 0.7525 0.7525 0.7981 0.7981 0.6036
0.6036 0.5482 0.4079 0.4079 0.1180 0.3266 0.2747 0.2513 0.2101 0.2101
0.2083 0.1952 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.54835142
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403117.11942585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.86764455
PAW double counting = 61092.13455893 -59468.54367540
entropy T*S EENTRO = -0.03014288
eigenvalues EBANDS = -2274.23656245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.55088848 eV
energy without entropy = -408.52074560 energy(sigma->0) = -408.54084085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14451
total energy-change (2. order) : 0.1108511E+01 (-0.3591328E-01)
number of electron 674.0000009 magnetization 28.3678618
augmentation part 199.6457149 magnetization 21.0742549
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.169287 electrons x Angstroem
Tr[quadrupol] -14406.698956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000838 eV
added-field ion interaction -6.472528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69690E+00 rms(broyden)= 0.69507E+00
rms(prec ) = 0.79105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0003
6.5958 3.9022 2.1897 1.4801 1.4801 0.9446 0.9446 0.7350 0.7350 0.6591
0.6088 0.6088 0.4074 0.4074 0.1180 0.3354 0.3354 0.2741 0.2499 0.2180
0.2180 0.1924 0.1924 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.17892659
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403108.46933601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.04463616
PAW double counting = 61104.80008119 -59481.48235050
entropy T*S EENTRO = -0.01850100
eigenvalues EBANDS = -2283.32419738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.44237774 eV
energy without entropy = -407.42387674 energy(sigma->0) = -407.43621074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14796
total energy-change (2. order) :-0.1508571E+00 (-0.4985477E-01)
number of electron 674.0000009 magnetization 29.8058256
augmentation part 199.6868605 magnetization 21.4904021
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.213767 electrons x Angstroem
Tr[quadrupol] -14407.009373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001337 eV
added-field ion interaction -7.535399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63126E+00 rms(broyden)= 0.63116E+00
rms(prec ) = 0.70754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0128
6.3897 4.9600 2.2175 1.4865 1.4865 0.9934 0.9934 0.7281 0.7281 0.6623
0.6253 0.6253 0.4110 0.4110 0.3726 0.1180 0.3192 0.2881 0.2542 0.2542
0.2085 0.2085 0.1979 0.1979 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.11555695
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403115.92797913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.29782519
PAW double counting = 61082.85374398 -59459.31971821
entropy T*S EENTRO = -0.00682986
eigenvalues EBANDS = -2275.43419697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.59323485 eV
energy without entropy = -407.58640499 energy(sigma->0) = -407.59095823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11735
total energy-change (2. order) : 0.1530748E+00 (-0.1050620E-01)
number of electron 674.0000009 magnetization 27.3371428
augmentation part 199.6918599 magnetization 18.5257735
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.215995 electrons x Angstroem
Tr[quadrupol] -14406.947739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001365 eV
added-field ion interaction -7.613921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66423E+00 rms(broyden)= 0.66422E+00
rms(prec ) = 0.72920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9631
6.7054 3.9515 2.2015 1.4946 1.4946 1.0055 1.0055 0.7331 0.7331 0.6775
0.6168 0.6168 0.3668 0.4110 0.4110 0.3819 0.1180 0.3243 0.2834 0.2616
0.2514 0.2118 0.2118 0.1952 0.1952 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.03700643
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403117.74066257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.53549598
PAW double counting = 61094.62327277 -59471.11856265
entropy T*S EENTRO = -0.00803113
eigenvalues EBANDS = -2273.59704204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.44016001 eV
energy without entropy = -407.43212889 energy(sigma->0) = -407.43748297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12175
total energy-change (2. order) :-0.9803710E+00 (-0.1462567E-01)
number of electron 674.0000009 magnetization 20.5179463
augmentation part 199.6787106 magnetization 12.5097382
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.249812 electrons x Angstroem
Tr[quadrupol] -14407.541075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001826 eV
added-field ion interaction -8.805991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61318E+00 rms(broyden)= 0.61318E+00
rms(prec ) = 0.68657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0106
8.2632 2.1218 2.1218 2.1012 1.6255 1.6255 1.0905 1.0905 0.7367 0.7367
0.7025 0.6314 0.6314 0.4935 0.4099 0.4099 0.1180 0.3267 0.3267 0.2727
0.2509 0.2141 0.2141 0.2077 0.1924 0.1924 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.84447617
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403121.00041751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.51008848
PAW double counting = 61067.95408863 -59444.33397136
entropy T*S EENTRO = -0.00737672
eigenvalues EBANDS = -2269.21578191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.42053101 eV
energy without entropy = -408.41315429 energy(sigma->0) = -408.41807210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15714
total energy-change (2. order) :-0.2306847E+01 (-0.9047301E-01)
number of electron 674.0000009 magnetization 13.9812760
augmentation part 199.6094794 magnetization 9.3201990
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.439263 electrons x Angstroem
Tr[quadrupol] -14410.341328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005645 eV
added-field ion interaction -12.863028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66158E+00 rms(broyden)= 0.66156E+00
rms(prec ) = 0.72394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0991
10.5884 2.3851 2.3851 2.0705 1.7391 1.7391 1.1282 1.1282 0.7384 0.7384
0.6528 0.6528 0.6229 0.5680 0.4088 0.4088 0.3726 0.1180 0.3233 0.2971
0.2721 0.2487 0.2149 0.2149 0.1802 0.1924 0.1924 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.78361936
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403145.32888847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02850662
PAW double counting = 61038.65047990 -59415.09340134
entropy T*S EENTRO = -0.03244480
eigenvalues EBANDS = -2240.56361283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.72737835 eV
energy without entropy = -410.69493356 energy(sigma->0) = -410.71656342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15185
total energy-change (2. order) :-0.1700584E+01 (-0.4452609E-01)
number of electron 674.0000009 magnetization 9.5486624
augmentation part 199.1728744 magnetization 7.1906842
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.576742 electrons x Angstroem
Tr[quadrupol] -14411.961517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009731 eV
added-field ion interaction -37.538334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94199E+00 rms(broyden)= 0.94063E+00
rms(prec ) = 0.10743E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
11.7868 2.4790 2.4790 2.0931 1.7425 1.7425 1.1279 1.1279 0.7391 0.7391
0.6674 0.6674 0.5749 0.5749 0.4075 0.4075 0.3461 0.3461 0.1180 0.2605
0.2605 0.2532 0.2302 0.2302 0.2135 0.2135 0.1943 0.1866 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.10422688
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403167.81229997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.31170251
PAW double counting = 61010.97829574 -59387.46708544
entropy T*S EENTRO = -0.00828336
eigenvalues EBANDS = -2193.36288193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.42796237 eV
energy without entropy = -412.41967901 energy(sigma->0) = -412.42520125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13243
total energy-change (2. order) :-0.6945451E-01 (-0.1506280E-01)
number of electron 674.0000009 magnetization 6.3792989
augmentation part 199.5451810 magnetization 4.5008725
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.606935 electrons x Angstroem
Tr[quadrupol] -14412.346905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010777 eV
added-field ion interaction -48.557866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65540E+00 rms(broyden)= 0.65361E+00
rms(prec ) = 0.70858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1408
12.8967 2.6032 2.6032 2.0275 1.7459 1.7459 1.1077 1.1077 0.7408 0.7408
0.6881 0.6881 0.5818 0.5818 0.4063 0.4063 0.4101 0.4101 0.1180 0.3236
0.3236 0.2739 0.2606 0.2434 0.2149 0.2149 0.1794 0.1957 0.1957 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.08364987
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403168.05752910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02589125
PAW double counting = 60971.97818200 -59348.36908958
entropy T*S EENTRO = 0.01173017
eigenvalues EBANDS = -2181.99861468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49741687 eV
energy without entropy = -412.50914704 energy(sigma->0) = -412.50132693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12379
total energy-change (2. order) :-0.7638802E+00 (-0.1341480E-01)
number of electron 674.0000009 magnetization 5.9502908
augmentation part 199.5753615 magnetization 4.4285823
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.650218 electrons x Angstroem
Tr[quadrupol] -14412.872792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012369 eV
added-field ion interaction -55.900786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51305E+00 rms(broyden)= 0.51287E+00
rms(prec ) = 0.57195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1397
13.3028 2.6635 2.6635 1.9534 1.7868 1.7868 1.0976 1.0976 0.7414 0.7414
0.6867 0.6867 0.5503 0.5503 0.5937 0.5937 0.4080 0.4080 0.1180 0.3449
0.3449 0.2857 0.2769 0.2487 0.2159 0.2159 0.2043 0.2043 0.1952 0.1789
0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.73913806
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403171.36713820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44479889
PAW double counting = 60966.19782559 -59342.70599172
entropy T*S EENTRO = 0.02066738
eigenvalues EBANDS = -2171.41896034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.26129712 eV
energy without entropy = -413.28196450 energy(sigma->0) = -413.26818625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10883
total energy-change (2. order) :-0.2147659E+00 (-0.3465669E-02)
number of electron 674.0000009 magnetization 5.5232233
augmentation part 199.5859124 magnetization 4.0525833
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.636219 electrons x Angstroem
Tr[quadrupol] -14412.640999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011842 eV
added-field ion interaction -56.595438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46535E+00 rms(broyden)= 0.46534E+00
rms(prec ) = 0.52673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2075
15.3145 2.7167 2.7167 1.9238 1.9238 1.7597 1.1248 1.1248 0.9143 0.9143
0.7357 0.7357 0.6597 0.6597 0.5842 0.5842 0.4489 0.4073 0.4073 0.1180
0.3482 0.3191 0.2820 0.2601 0.2515 0.2171 0.2171 0.2076 0.2016 0.1959
0.1793 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.04501218
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403162.70886662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21457473
PAW double counting = 60980.45129130 -59357.18073653
entropy T*S EENTRO = 0.01922417
eigenvalues EBANDS = -2179.14492548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.47606306 eV
energy without entropy = -413.49528722 energy(sigma->0) = -413.48247111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11501
total energy-change (2. order) :-0.1636322E+00 (-0.3795695E-02)
number of electron 674.0000009 magnetization 3.9618531
augmentation part 199.6222064 magnetization 2.5662793
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.605481 electrons x Angstroem
Tr[quadrupol] -14412.193629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010725 eV
added-field ion interaction -53.861093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42067E+00 rms(broyden)= 0.42067E+00
rms(prec ) = 0.48447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
17.8685 2.6806 2.6806 2.0340 2.0340 1.6998 1.1907 1.1907 1.0723 1.0723
0.7391 0.7391 0.6709 0.6709 0.5169 0.5169 0.5432 0.4798 0.4109 0.4109
0.1180 0.3198 0.3198 0.2753 0.2537 0.2450 0.2146 0.2146 0.2010 0.2010
0.1957 0.1794 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.78047378
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403141.47404062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87756213
PAW double counting = 61000.60209265 -59377.76274576
entropy T*S EENTRO = 0.01859860
eigenvalues EBANDS = -2202.50999928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.63969530 eV
energy without entropy = -413.65829390 energy(sigma->0) = -413.64589483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12282
total energy-change (2. order) :-0.7417058E-02 (-0.5588792E-02)
number of electron 674.0000009 magnetization 2.5353243
augmentation part 199.6772652 magnetization 1.3574247
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.564902 electrons x Angstroem
Tr[quadrupol] -14411.874788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009336 eV
added-field ion interaction -48.565957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37061E+00 rms(broyden)= 0.37061E+00
rms(prec ) = 0.43539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3266
19.9983 2.5481 2.5481 2.2193 2.2193 1.6913 1.4025 1.4025 1.0020 1.0020
0.7417 0.7417 0.7118 0.7118 0.5569 0.5569 0.5661 0.5032 0.4101 0.4101
0.1180 0.3257 0.3257 0.2778 0.2659 0.2486 0.2141 0.2141 0.2070 0.2070
0.1795 0.1872 0.1954 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.07699929
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403114.43259515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59289578
PAW double counting = 60998.34885464 -59375.79269858
entropy T*S EENTRO = 0.01425260
eigenvalues EBANDS = -2234.28318414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64711236 eV
energy without entropy = -413.66136496 energy(sigma->0) = -413.65186322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11639
total energy-change (2. order) : 0.1280114E+00 (-0.4243891E-02)
number of electron 674.0000009 magnetization 1.4444538
augmentation part 199.7082997 magnetization 0.5007452
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.519107 electrons x Angstroem
Tr[quadrupol] -14411.603813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007884 eV
added-field ion interaction -41.531192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33279E+00 rms(broyden)= 0.33279E+00
rms(prec ) = 0.39495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
21.4591 2.4267 2.4267 2.5112 2.5112 1.6289 1.4476 1.4476 1.0002 1.0002
0.7434 0.7434 0.7757 0.7757 0.5667 0.5667 0.5439 0.5439 0.4090 0.4090
0.3756 0.1180 0.3219 0.3219 0.2761 0.2470 0.2470 0.2161 0.2161 0.2074
0.2002 0.1961 0.1872 0.1795 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.11321686
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403089.39110704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45199928
PAW double counting = 60998.90588076 -59376.51593997
entropy T*S EENTRO = 0.01268355
eigenvalues EBANDS = -2265.92419760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.51910095 eV
energy without entropy = -413.53178450 energy(sigma->0) = -413.52332880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11344
total energy-change (2. order) : 0.3821356E-01 (-0.3400069E-02)
number of electron 674.0000009 magnetization 1.1605107
augmentation part 200.0542700 magnetization 1.2633696
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.444636 electrons x Angstroem
Tr[quadrupol] -14411.080045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005784 eV
added-field ion interaction -34.246478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44862E+00 rms(broyden)= 0.44642E+00
rms(prec ) = 0.45789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
22.0262 2.6236 2.6236 2.4185 2.4185 1.5642 1.4621 1.4621 0.9602 0.9602
0.7436 0.7436 0.8187 0.8187 0.5711 0.5711 0.5237 0.5237 0.4070 0.4070
0.4341 0.1180 0.3218 0.3218 0.2715 0.2675 0.2675 0.2382 0.2171 0.2171
0.2050 0.2050 0.1954 0.1868 0.1793 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.40003073
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403061.41442088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23585995
PAW double counting = 61012.58458874 -59390.39242786
entropy T*S EENTRO = 0.00035901
eigenvalues EBANDS = -2300.72324029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.48088739 eV
energy without entropy = -413.48124640 energy(sigma->0) = -413.48100706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10597
total energy-change (2. order) :-0.1358484E+00 (-0.1294573E-02)
number of electron 674.0000009 magnetization 0.8254750
augmentation part 200.1004288 magnetization 1.1333815
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.426072 electrons x Angstroem
Tr[quadrupol] -14410.875015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005311 eV
added-field ion interaction -30.274197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47832E+00 rms(broyden)= 0.47806E+00
rms(prec ) = 0.49280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
22.6457 2.6396 2.6396 2.4569 2.4569 1.5672 1.4535 1.4535 0.9401 0.9401
0.8728 0.8728 0.7380 0.7380 0.6024 0.6024 0.5519 0.5519 0.5983 0.4426
0.4106 0.4106 0.1180 0.3446 0.3286 0.3066 0.2768 0.2510 0.2438 0.2164
0.2164 0.2040 0.2040 0.1957 0.1869 0.1792 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.37278450
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403048.90463441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06853778
PAW double counting = 61027.82350919 -59405.75038603
entropy T*S EENTRO = 0.00311069
eigenvalues EBANDS = -2317.05802066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.61673575 eV
energy without entropy = -413.61984643 energy(sigma->0) = -413.61777264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11372
total energy-change (2. order) :-0.1450601E+00 (-0.3179047E-02)
number of electron 674.0000009 magnetization 0.5445807
augmentation part 200.1012646 magnetization 0.9099031
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.420418 electrons x Angstroem
Tr[quadrupol] -14410.585591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005171 eV
added-field ion interaction -28.618060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41262E+00 rms(broyden)= 0.41261E+00
rms(prec ) = 0.43104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3480
23.0164 2.7107 2.7107 2.4890 2.4890 1.5302 1.4019 1.4019 1.0618 1.0618
0.8966 0.8966 0.7386 0.7386 0.6580 0.6580 0.5791 0.5791 0.6016 0.4438
0.4100 0.4100 0.3736 0.1180 0.3225 0.3225 0.2745 0.2559 0.2559 0.2406
0.2164 0.2164 0.2040 0.2040 0.1956 0.1869 0.1792 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.02906108
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403037.42802106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92604021
PAW double counting = 61030.15889829 -59408.09982248
entropy T*S EENTRO = 0.00293196
eigenvalues EBANDS = -2330.17924706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.76179585 eV
energy without entropy = -413.76472782 energy(sigma->0) = -413.76277317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11427
total energy-change (2. order) :-0.9604903E-01 (-0.2396253E-02)
number of electron 674.0000009 magnetization 0.3688834
augmentation part 200.1067172 magnetization 0.7706949
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.409635 electrons x Angstroem
Tr[quadrupol] -14410.189077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004909 eV
added-field ion interaction -27.884089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34996E+00 rms(broyden)= 0.34996E+00
rms(prec ) = 0.36674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3404
23.2947 2.7612 2.7612 2.5239 2.5239 1.5283 1.3366 1.3366 1.2189 1.2189
0.8577 0.8577 0.7412 0.7412 0.7429 0.7429 0.5784 0.5784 0.5882 0.4543
0.4543 0.4085 0.4085 0.1180 0.3302 0.3302 0.2811 0.2811 0.2546 0.2409
0.2169 0.2169 0.2054 0.2054 0.1958 0.1975 0.1869 0.1792 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.76329421
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403026.22285003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80613672
PAW double counting = 61033.76984820 -59411.75834031
entropy T*S EENTRO = 0.00332387
eigenvalues EBANDS = -2342.04762073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.85784488 eV
energy without entropy = -413.86116876 energy(sigma->0) = -413.85895284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.1236836E+00 (-0.1334061E-02)
number of electron 674.0000009 magnetization 0.2481628
augmentation part 200.1106716 magnetization 0.6552683
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.400633 electrons x Angstroem
Tr[quadrupol] -14409.849179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004696 eV
added-field ion interaction -27.271308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29684E+00 rms(broyden)= 0.29684E+00
rms(prec ) = 0.30937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3390
23.5795 2.7178 2.7178 2.5902 2.5902 1.6462 1.4358 1.4358 1.2967 1.2967
0.8441 0.8441 0.7433 0.7433 0.8012 0.8012 0.6147 0.5700 0.5700 0.4901
0.4901 0.4079 0.4079 0.1180 0.3409 0.3409 0.3166 0.2902 0.2777 0.2517
0.2432 0.2164 0.2164 0.2040 0.2040 0.1956 0.1869 0.1792 0.1755 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.37628869
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403017.51303756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65068707
PAW double counting = 61036.78489760 -59414.81643252
entropy T*S EENTRO = 0.00312586
eigenvalues EBANDS = -2351.29542084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98152849 eV
energy without entropy = -413.98465435 energy(sigma->0) = -413.98257044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11445
total energy-change (2. order) :-0.1639717E+00 (-0.1420247E-02)
number of electron 674.0000009 magnetization 0.2322397
augmentation part 200.1135990 magnetization 0.6156339
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.399081 electrons x Angstroem
Tr[quadrupol] -14409.576816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004659 eV
added-field ion interaction -27.165613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24329E+00 rms(broyden)= 0.24329E+00
rms(prec ) = 0.25418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3320
23.6476 2.6591 2.6591 2.6290 2.6290 1.8051 1.5846 1.5846 1.3063 1.3063
0.8733 0.8733 0.7431 0.7431 0.8148 0.8148 0.6208 0.5719 0.5719 0.5207
0.5207 0.4104 0.4104 0.4180 0.1180 0.3490 0.3214 0.3214 0.2751 0.2667
0.2544 0.2412 0.2165 0.2165 0.2042 0.2042 0.1956 0.1869 0.1792 0.1753
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.48202043
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403011.73751052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45935755
PAW double counting = 61033.61363037 -59411.62722338
entropy T*S EENTRO = 0.00274179
eigenvalues EBANDS = -2357.16687959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.14550016 eV
energy without entropy = -414.14824195 energy(sigma->0) = -414.14641409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11397
total energy-change (2. order) :-0.1448244E+00 (-0.1023822E-02)
number of electron 674.0000009 magnetization 0.6173882
augmentation part 200.1150077 magnetization 0.9544795
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.400652 electrons x Angstroem
Tr[quadrupol] -14409.402649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004696 eV
added-field ion interaction -26.077170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20131E+00 rms(broyden)= 0.20131E+00
rms(prec ) = 0.21360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3390
23.3747 2.7818 2.7818 2.6448 2.6448 1.8933 1.8933 1.8668 1.3270 1.3270
0.9529 0.9529 0.8841 0.8841 0.7413 0.7413 0.6483 0.6483 0.5648 0.5648
0.5439 0.5439 0.4091 0.4091 0.1180 0.3729 0.3306 0.3306 0.2908 0.2782
0.2570 0.2493 0.2430 0.2165 0.2165 0.2041 0.2041 0.1956 0.1869 0.1792
0.1753 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.57042618
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -403007.41455921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29913857
PAW double counting = 61027.74816789 -59405.71199859
entropy T*S EENTRO = 0.00203382
eigenvalues EBANDS = -2362.61189638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29032453 eV
energy without entropy = -414.29235834 energy(sigma->0) = -414.29100246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14180
total energy-change (2. order) :-0.2232469E+00 (-0.5162329E-02)
number of electron 674.0000009 magnetization 0.9317779
augmentation part 200.1158392 magnetization 1.0601881
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.371210 electrons x Angstroem
Tr[quadrupol] -14408.499577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004031 eV
added-field ion interaction -23.053343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10354E+00 rms(broyden)= 0.10354E+00
rms(prec ) = 0.11804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3391
23.1996 2.7792 2.7792 2.7731 2.7731 2.1307 2.1307 1.8630 1.3526 1.3526
0.9769 0.9769 0.9299 0.9299 0.7412 0.7412 0.7153 0.7153 0.5626 0.5626
0.5769 0.5769 0.4090 0.4090 0.4439 0.1180 0.3350 0.3350 0.3347 0.2938
0.2778 0.2523 0.2465 0.2428 0.2164 0.2164 0.2041 0.2041 0.1956 0.1869
0.1792 0.1753 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.59491802
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402988.80043942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99372042
PAW double counting = 61032.91593962 -59410.94736081
entropy T*S EENTRO = -0.00040834
eigenvalues EBANDS = -2384.09830408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51357138 eV
energy without entropy = -414.51316305 energy(sigma->0) = -414.51343527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14559
total energy-change (2. order) :-0.1181942E+00 (-0.5192540E-02)
number of electron 674.0000009 magnetization 0.7143887
augmentation part 200.1212733 magnetization 0.6408739
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.322546 electrons x Angstroem
Tr[quadrupol] -14407.239734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003044 eV
added-field ion interaction -19.068801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70371E-01 rms(broyden)= 0.70366E-01
rms(prec ) = 0.77888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3466
23.4115 3.6443 2.7143 2.7143 2.2628 2.2628 2.1743 2.1743 1.3966 1.3966
1.0131 1.0131 0.9412 0.9412 0.7413 0.7413 0.7132 0.7132 0.7020 0.5594
0.5594 0.5534 0.5534 0.4090 0.4090 0.1180 0.3722 0.3460 0.3250 0.3250
0.2841 0.2796 0.2524 0.2436 0.2436 0.2165 0.2165 0.2041 0.2041 0.1956
0.1869 0.1792 0.1753 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.58044828
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402961.50007669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.72998451
PAW double counting = 61043.65188511 -59421.83736610
entropy T*S EENTRO = -0.00157418
eigenvalues EBANDS = -2415.08342975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63176562 eV
energy without entropy = -414.63019144 energy(sigma->0) = -414.63124089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12671
total energy-change (2. order) :-0.8115439E-01 (-0.1256042E-02)
number of electron 674.0000009 magnetization 0.6871054
augmentation part 200.1273837 magnetization 0.5839273
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.301702 electrons x Angstroem
Tr[quadrupol] -14406.522190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002663 eV
added-field ion interaction -16.036164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93655E-01 rms(broyden)= 0.93653E-01
rms(prec ) = 0.97804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
23.2783 3.5748 2.6648 2.6648 2.0375 1.7582 1.7582 1.2098 1.2098 1.1726
1.0004 1.0004 0.8272 0.8272 0.7794 0.5929 0.5929 0.5831 0.5831 0.4974
0.4974 0.3737 0.1713 0.1713 0.3274 0.3274 0.2844 0.2844 0.2997 0.2881
0.2086 0.2086 0.2495 0.2429 0.2429 0.1675 0.1750 0.1962 0.1847 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.61346552
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402943.71696036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54792827
PAW double counting = 61039.09988636 -59417.30424369
entropy T*S EENTRO = -0.00149130
eigenvalues EBANDS = -2435.77986801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71292001 eV
energy without entropy = -414.71142871 energy(sigma->0) = -414.71242291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11174
total energy-change (2. order) :-0.9286014E-01 (-0.4629899E-03)
number of electron 674.0000009 magnetization 0.8384880
augmentation part 200.1291441 magnetization 0.7429400
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.297439 electrons x Angstroem
Tr[quadrupol] -14406.348805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002588 eV
added-field ion interaction -14.922145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70453E-01 rms(broyden)= 0.70452E-01
rms(prec ) = 0.75897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
23.2502 3.9817 2.6069 2.6069 2.2490 1.9988 1.6684 1.6684 1.2290 1.2290
0.9922 0.9922 0.8151 0.7397 0.7397 0.5871 0.5871 0.6059 0.6059 0.5273
0.5273 0.4087 0.3541 0.3282 0.3282 0.2838 0.2838 0.1652 0.1652 0.2990
0.2825 0.2124 0.2124 0.1678 0.1750 0.1845 0.1962 0.1907 0.2493 0.2427
0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.72755977
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402940.43766917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.46585210
PAW double counting = 61039.52616032 -59417.74759739
entropy T*S EENTRO = -0.00141357
eigenvalues EBANDS = -2440.16703542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.80578015 eV
energy without entropy = -414.80436658 energy(sigma->0) = -414.80530896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11149
total energy-change (2. order) :-0.6121335E-01 (-0.2427211E-03)
number of electron 674.0000009 magnetization 0.7222903
augmentation part 200.1274202 magnetization 0.5779316
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.289591 electrons x Angstroem
Tr[quadrupol] -14406.093183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002453 eV
added-field ion interaction -11.072275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69313E-01 rms(broyden)= 0.69313E-01
rms(prec ) = 0.72073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
23.5075 4.3761 2.6359 2.6359 2.7129 1.7038 1.7038 1.7811 1.2487 1.2487
1.0064 1.0064 0.9032 0.8018 0.8018 0.5758 0.5758 0.5901 0.5901 0.5731
0.5261 0.5261 0.3724 0.1665 0.1665 0.3398 0.3185 0.3185 0.2800 0.2800
0.2943 0.2095 0.2095 0.1677 0.1750 0.1846 0.1963 0.1902 0.2778 0.2493
0.2428 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.57756457
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402934.42048807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.38966540
PAW double counting = 61040.36425572 -59418.58030698
entropy T*S EENTRO = -0.00108700
eigenvalues EBANDS = -2450.02496033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86699350 eV
energy without entropy = -414.86590650 energy(sigma->0) = -414.86663117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11022
total energy-change (2. order) :-0.4892115E-01 (-0.2063468E-03)
number of electron 674.0000009 magnetization 0.5734922
augmentation part 200.1231254 magnetization 0.4405050
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.290608 electrons x Angstroem
Tr[quadrupol] -14405.883910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002471 eV
added-field ion interaction -11.111134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54918E-01 rms(broyden)= 0.54918E-01
rms(prec ) = 0.57520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3650
23.7542 4.7962 2.6636 2.6636 3.0253 1.7489 1.7489 1.7152 1.2437 1.2437
1.0236 1.0236 0.9658 0.8300 0.8300 0.5839 0.5839 0.6723 0.6025 0.6025
0.5029 0.5029 0.4895 0.3746 0.1646 0.1646 0.3276 0.3276 0.2808 0.2808
0.3054 0.2987 0.2150 0.2150 0.1680 0.1753 0.1838 0.1963 0.1912 0.2745
0.2493 0.2423 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.53868807
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402932.32629898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.33147994
PAW double counting = 61040.86522165 -59419.06544130
entropy T*S EENTRO = -0.00109646
eigenvalues EBANDS = -2452.08683078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91591465 eV
energy without entropy = -414.91481819 energy(sigma->0) = -414.91554917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11330
total energy-change (2. order) :-0.3212536E-01 (-0.1845805E-03)
number of electron 674.0000009 magnetization 0.4402379
augmentation part 200.1189848 magnetization 0.3279866
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.294743 electrons x Angstroem
Tr[quadrupol] -14405.844808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002542 eV
added-field ion interaction -9.510433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41395E-01 rms(broyden)= 0.41395E-01
rms(prec ) = 0.44091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
24.0105 5.5810 3.2406 2.6775 2.6775 1.7981 1.7981 1.8081 1.2736 1.2736
1.1493 1.0148 1.0148 0.8184 0.8184 0.7962 0.5860 0.5860 0.5960 0.5650
0.5650 0.5358 0.5358 0.3786 0.1628 0.1628 0.3326 0.3326 0.2804 0.2804
0.3161 0.3056 0.2158 0.2158 0.1681 0.1753 0.1838 0.1963 0.1912 0.2829
0.2608 0.2427 0.2427 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.13931821
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402931.88053335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.29120951
PAW double counting = 61041.09190808 -59419.27891204
entropy T*S EENTRO = -0.00114097
eigenvalues EBANDS = -2454.13825264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94804001 eV
energy without entropy = -414.94689905 energy(sigma->0) = -414.94765969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11602
total energy-change (2. order) :-0.3143978E-01 (-0.1588878E-03)
number of electron 674.0000009 magnetization 0.2813809
augmentation part 200.1141413 magnetization 0.1901202
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.310827 electrons x Angstroem
Tr[quadrupol] -14405.077409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002826 eV
added-field ion interaction -23.012939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29249E-01 rms(broyden)= 0.29248E-01
rms(prec ) = 0.31651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
16.1914 4.7755 2.2765 2.2765 2.7734 1.8162 1.6128 1.6128 0.9050 0.9050
1.0192 0.8062 0.8062 0.7690 0.7690 0.6211 0.6211 0.5364 0.5364 0.5243
0.3748 0.3748 0.3588 0.1634 0.1634 0.3201 0.3201 0.2948 0.2817 0.2817
0.2061 0.2061 0.1675 0.1755 0.2211 0.1901 0.1857 0.2444 0.2444 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.63652733
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402932.05390921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.25352335
PAW double counting = 61042.01831676 -59420.20133861
entropy T*S EENTRO = -0.00137196
eigenvalues EBANDS = -2440.45959066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.97947979 eV
energy without entropy = -414.97810783 energy(sigma->0) = -414.97902247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10814
total energy-change (2. order) :-0.1936284E-01 (-0.6171208E-04)
number of electron 674.0000009 magnetization 0.2358258
augmentation part 200.1109703 magnetization 0.1828129
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.323239 electrons x Angstroem
Tr[quadrupol] -14404.793311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003057 eV
added-field ion interaction -29.718448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21470E-01 rms(broyden)= 0.21469E-01
rms(prec ) = 0.24190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2221
17.2002 5.5946 2.2672 2.2672 2.7298 2.0453 1.6300 1.6300 0.9847 0.9847
0.9733 0.9733 0.9440 0.7902 0.7902 0.6443 0.6443 0.5381 0.5381 0.5473
0.3930 0.3718 0.3718 0.3473 0.1632 0.1632 0.3188 0.3188 0.1675 0.2065
0.2065 0.1755 0.1900 0.1856 0.2211 0.2937 0.2809 0.2809 0.2447 0.2447
0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.93078812
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402933.33365338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.23180954
PAW double counting = 61042.34265907 -59420.52288533
entropy T*S EENTRO = -0.00151929
eigenvalues EBANDS = -2432.47440457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99884263 eV
energy without entropy = -414.99732334 energy(sigma->0) = -414.99833620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11873
total energy-change (2. order) :-0.4145864E-01 (-0.1184301E-03)
number of electron 674.0000009 magnetization 0.2126577
augmentation part 200.1073757 magnetization 0.1713907
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.332759 electrons x Angstroem
Tr[quadrupol] -14404.685674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003239 eV
added-field ion interaction -32.579345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16370E-01 rms(broyden)= 0.16369E-01
rms(prec ) = 0.19792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
17.3253 6.2060 2.2690 2.2690 2.7256 2.3893 1.6308 1.3836 1.0585 1.0585
1.0014 1.0014 0.9514 0.7793 0.7793 0.7338 0.5367 0.5367 0.6098 0.6098
0.4961 0.1491 0.1491 0.3733 0.3645 0.3645 0.1676 0.1753 0.1862 0.1889
0.2076 0.2076 0.3353 0.3144 0.3144 0.2940 0.2940 0.2217 0.2743 0.2443
0.2443 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.06970799
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402935.19664453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.19173349
PAW double counting = 61043.61534534 -59421.80952762
entropy T*S EENTRO = -0.00155815
eigenvalues EBANDS = -2427.73772099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.04030127 eV
energy without entropy = -415.03874312 energy(sigma->0) = -415.03978188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11278
total energy-change (2. order) :-0.2702675E-01 (-0.6095124E-04)
number of electron 674.0000009 magnetization 0.1560300
augmentation part 200.1046106 magnetization 0.1204540
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.342624 electrons x Angstroem
Tr[quadrupol] -14404.731882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003434 eV
added-field ion interaction -32.522944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15071E-01 rms(broyden)= 0.15071E-01
rms(prec ) = 0.16367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
17.6477 6.8714 2.6968 2.6968 2.2814 2.2814 1.4962 1.4962 1.1261 1.1261
1.0122 1.0122 1.0737 0.8334 0.7513 0.7513 0.5492 0.5492 0.6284 0.6284
0.5927 0.4261 0.3883 0.3708 0.3708 0.1537 0.1537 0.3335 0.3151 0.3151
0.2941 0.1677 0.2057 0.2057 0.1753 0.1900 0.1857 0.2208 0.2783 0.2607
0.2453 0.2453 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.12591433
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402937.14881073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.16698819
PAW double counting = 61042.76976816 -59420.95911582
entropy T*S EENTRO = -0.00158758
eigenvalues EBANDS = -2425.84884777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06732802 eV
energy without entropy = -415.06574044 energy(sigma->0) = -415.06679883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11686
total energy-change (2. order) :-0.3129621E-01 (-0.4868561E-04)
number of electron 674.0000009 magnetization 0.0906155
augmentation part 200.1039869 magnetization 0.0696748
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.356598 electrons x Angstroem
Tr[quadrupol] -14404.871063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003720 eV
added-field ion interaction -31.721554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18007E-01 rms(broyden)= 0.18006E-01
rms(prec ) = 0.19196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
18.4686 7.5202 2.8056 2.8056 2.2697 2.2697 1.8501 1.8501 1.2197 0.9628
0.9628 1.0208 1.0208 0.7958 0.7958 0.7623 0.7623 0.6227 0.6227 0.5458
0.5458 0.4954 0.3920 0.3702 0.3702 0.1550 0.1550 0.3466 0.3250 0.3135
0.1676 0.2035 0.2035 0.1753 0.1909 0.1856 0.2207 0.2986 0.2874 0.2789
0.2613 0.2452 0.2452 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.92701865
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402940.00159073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.13618671
PAW double counting = 61040.42761303 -59418.60443462
entropy T*S EENTRO = -0.00093380
eigenvalues EBANDS = -2423.81084668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.09862423 eV
energy without entropy = -415.09769043 energy(sigma->0) = -415.09831297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11547
total energy-change (2. order) :-0.3124683E-01 (-0.4890088E-04)
number of electron 674.0000009 magnetization 0.0567597
augmentation part 200.1078445 magnetization 0.0541898
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.368118 electrons x Angstroem
Tr[quadrupol] -14405.088581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003964 eV
added-field ion interaction -29.451304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17983E-01 rms(broyden)= 0.17972E-01
rms(prec ) = 0.19168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
15.7322 7.1786 2.9373 2.0534 2.0534 2.4287 2.4287 1.3180 1.3180 0.8879
0.8879 0.7745 0.7745 0.6367 0.6367 0.6012 0.6012 0.4768 0.4768 0.5022
0.3983 0.3983 0.1433 0.1433 0.3477 0.3373 0.1593 0.1682 0.1730 0.1850
0.1898 0.1961 0.3130 0.2980 0.2843 0.2772 0.2650 0.2429 0.2429 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.19702456
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402942.57068841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.10146374
PAW double counting = 61038.48288032 -59416.65116005
entropy T*S EENTRO = 0.00083892
eigenvalues EBANDS = -2423.51859335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12987106 eV
energy without entropy = -415.13070999 energy(sigma->0) = -415.13015071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10586
total energy-change (2. order) :-0.1134296E-01 (-0.2894278E-04)
number of electron 674.0000009 magnetization 0.0460175
augmentation part 200.1118414 magnetization 0.0410845
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.373689 electrons x Angstroem
Tr[quadrupol] -14405.233636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004085 eV
added-field ion interaction -27.667101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15384E-01 rms(broyden)= 0.15372E-01
rms(prec ) = 0.17771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2424
15.8721 7.5534 2.0578 2.0578 3.0048 2.4628 2.4628 1.3106 1.3106 0.8868
0.8868 0.7963 0.7963 0.7451 0.6340 0.6340 0.6019 0.6019 0.4236 0.4236
0.4315 0.1448 0.1448 0.3798 0.3798 0.1678 0.1783 0.1783 0.1896 0.1943
0.1943 0.3275 0.3275 0.3134 0.3008 0.2809 0.2809 0.2698 0.2431 0.2431
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.98110625
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402943.88645179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.08615620
PAW double counting = 61037.79106827 -59415.95641941
entropy T*S EENTRO = 0.00233313
eigenvalues EBANDS = -2423.98736988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14121403 eV
energy without entropy = -415.14354716 energy(sigma->0) = -415.14199174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9934
total energy-change (2. order) :-0.3858443E-02 (-0.1344074E-04)
number of electron 674.0000009 magnetization 0.0346101
augmentation part 200.1109719 magnetization 0.0218482
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.380498 electrons x Angstroem
Tr[quadrupol] -14405.346706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004236 eV
added-field ion interaction -27.035929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13878E-01 rms(broyden)= 0.13871E-01
rms(prec ) = 0.16436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
15.9742 8.1831 3.0373 2.5081 2.5081 2.0559 2.0559 1.2765 1.2402 1.2402
0.8262 0.8262 0.7854 0.7854 0.6619 0.6619 0.6359 0.6359 0.5639 0.4584
0.4584 0.4220 0.1415 0.1415 0.3954 0.1676 0.1780 0.1780 0.1894 0.1935
0.1935 0.3505 0.3374 0.3250 0.3012 0.3012 0.2766 0.2766 0.2430 0.2430
0.2454 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.61212771
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402945.87223202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.08195181
PAW double counting = 61037.55149670 -59415.71243186
entropy T*S EENTRO = 0.00321538
eigenvalues EBANDS = -2422.63756339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14507247 eV
energy without entropy = -415.14828785 energy(sigma->0) = -415.14614426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9969
total energy-change (2. order) :-0.2576242E-02 (-0.1370398E-04)
number of electron 674.0000009 magnetization 0.0381918
augmentation part 200.0708315 magnetization -0.0034782
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.389563 electrons x Angstroem
Tr[quadrupol] -14405.488094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004440 eV
added-field ion interaction -26.517749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29294E-01 rms(broyden)= 0.29063E-01
rms(prec ) = 0.33506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2524
16.1190 8.5610 3.0871 2.5098 2.5098 1.9753 1.9753 1.3903 1.3903 1.0637
1.0637 0.8179 0.8179 0.7456 0.7456 0.6531 0.6531 0.6393 0.6393 0.4436
0.4436 0.4206 0.1166 0.1166 0.3952 0.3522 0.3337 0.3337 0.1673 0.1768
0.1768 0.1899 0.1892 0.3146 0.3002 0.3101 0.2167 0.2230 0.2423 0.2423
0.2444 0.2748 0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.13010362
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402948.64145664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.07993925
PAW double counting = 61037.14834298 -59415.30529662
entropy T*S EENTRO = 0.00035244
eigenvalues EBANDS = -2420.38799695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14764871 eV
energy without entropy = -415.14800116 energy(sigma->0) = -415.14776619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8317
total energy-change (2. order) :-0.4837259E-03 (-0.7530010E-05)
number of electron 674.0000009 magnetization 0.0251388
augmentation part 200.0888855 magnetization 0.0031319
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.388525 electrons x Angstroem
Tr[quadrupol] -14405.544195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004416 eV
added-field ion interaction -25.287883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10350E-01 rms(broyden)= 0.10301E-01
rms(prec ) = 0.11619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
16.1225 8.8975 3.1109 2.5592 2.5592 2.0244 2.0244 1.5112 1.5112 1.1205
1.1205 0.8331 0.8331 0.8036 0.8036 0.6981 0.6366 0.6366 0.5908 0.5908
0.4459 0.4459 0.1140 0.1140 0.4249 0.3885 0.3669 0.1672 0.1760 0.1760
0.3395 0.3395 0.1896 0.1892 0.2086 0.3207 0.3006 0.3006 0.2734 0.2734
0.2350 0.2422 0.2422 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.35999307
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402948.52939158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.07925144
PAW double counting = 61036.57945702 -59414.73200832
entropy T*S EENTRO = 0.00158541
eigenvalues EBANDS = -2421.73538268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14813244 eV
energy without entropy = -415.14971785 energy(sigma->0) = -415.14866091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7522
total energy-change (2. order) :-0.9666015E-03 (-0.3192644E-05)
number of electron 674.0000009 magnetization 0.0147724
augmentation part 200.0915604 magnetization -0.0062719
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.390102 electrons x Angstroem
Tr[quadrupol] -14405.559451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004452 eV
added-field ion interaction -25.390540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84107E-02 rms(broyden)= 0.84023E-02
rms(prec ) = 0.93956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0911
10.4832 6.3510 2.7905 1.8598 1.8598 2.0990 2.0990 1.5446 1.1514 1.1514
1.0215 0.8341 0.8341 0.7408 0.7408 0.7097 0.5881 0.5881 0.5008 0.5008
0.0904 0.4564 0.3911 0.3911 0.1396 0.3476 0.3308 0.1664 0.1746 0.1795
0.1905 0.2014 0.3077 0.3018 0.2785 0.2732 0.2520 0.2398 0.2398 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.25730078
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402948.97677286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.07910030
PAW double counting = 61036.35697592 -59414.50926331
entropy T*S EENTRO = 0.00174246
eigenvalues EBANDS = -2421.18654552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14909904 eV
energy without entropy = -415.15084150 energy(sigma->0) = -415.14967986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6730
total energy-change (2. order) :-0.4368853E-03 (-0.1683257E-05)
number of electron 674.0000009 magnetization 0.0144964
augmentation part 200.0925560 magnetization -0.0138499
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.391163 electrons x Angstroem
Tr[quadrupol] -14405.578081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004476 eV
added-field ion interaction -25.459558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97403E-02 rms(broyden)= 0.97314E-02
rms(prec ) = 0.10335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0948
10.4985 6.7420 2.7623 1.8589 1.8589 2.2248 2.2248 1.6498 1.2560 1.2560
0.8415 0.8415 0.7911 0.7911 0.8541 0.6510 0.6510 0.5838 0.5838 0.4245
0.4245 0.4506 0.3906 0.1116 0.1242 0.3453 0.3453 0.1667 0.1727 0.1765
0.1923 0.1923 0.3178 0.2531 0.2424 0.2424 0.2443 0.3011 0.2992 0.2737
0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.18825815
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402949.42568527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.08003526
PAW double counting = 61036.46655945 -59414.62055223
entropy T*S EENTRO = 0.00181402
eigenvalues EBANDS = -2420.66832851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14953593 eV
energy without entropy = -415.15134995 energy(sigma->0) = -415.15014060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6427
total energy-change (2. order) :-0.2735507E-03 (-0.8178368E-06)
number of electron 674.0000009 magnetization 0.0233219
augmentation part 200.0912820 magnetization -0.0111036
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.391900 electrons x Angstroem
Tr[quadrupol] -14405.586666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004493 eV
added-field ion interaction -25.507557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12142E-01 rms(broyden)= 0.12137E-01
rms(prec ) = 0.12873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0802
10.3719 6.8466 1.9238 1.9238 2.5189 2.5189 2.1752 1.6121 1.2896 1.2896
0.8962 0.8554 0.8554 0.7925 0.7925 0.6408 0.6408 0.5952 0.5952 0.4098
0.4098 0.4639 0.1227 0.1227 0.3715 0.3618 0.3618 0.1659 0.1726 0.1824
0.1907 0.2121 0.2121 0.3213 0.3021 0.3021 0.2697 0.2697 0.2708 0.2513
0.2429 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.14024216
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402949.70100999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.08045849
PAW double counting = 61036.54429419 -59414.69811891
entropy T*S EENTRO = 0.00172315
eigenvalues EBANDS = -2420.34576178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14980948 eV
energy without entropy = -415.15153263 energy(sigma->0) = -415.15038386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5540
total energy-change (2. order) : 0.5326301E-04 (-0.3858814E-06)
number of electron 674.0000009 magnetization 0.0250416
augmentation part 200.0939218 magnetization -0.0114449
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.391393 electrons x Angstroem
Tr[quadrupol] -14405.585462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004482 eV
added-field ion interaction -25.474553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10686E-01 rms(broyden)= 0.10684E-01
rms(prec ) = 0.10964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0717
10.4666 6.9369 2.6900 1.8268 1.8268 2.2784 2.2208 1.6214 1.3751 1.3751
0.8762 0.8762 0.9199 0.8331 0.8331 0.6512 0.6512 0.5894 0.5894 0.3778
0.3778 0.5083 0.0989 0.0989 0.4039 0.4039 0.3851 0.3325 0.3325 0.1671
0.1752 0.1840 0.1893 0.3150 0.2090 0.2965 0.2853 0.2445 0.2445 0.2731
0.2533 0.2450 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.17325757
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402949.67916720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.08108746
PAW double counting = 61036.69737755 -59414.85159373
entropy T*S EENTRO = 0.00192595
eigenvalues EBANDS = -2420.40100703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14975621 eV
energy without entropy = -415.15168216 energy(sigma->0) = -415.15039820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5658
total energy-change (2. order) :-0.1903126E-03 (-0.5988110E-06)
number of electron 674.0000009 magnetization 0.0278096
augmentation part 200.0907417 magnetization -0.0188755
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.391937 electrons x Angstroem
Tr[quadrupol] -14405.592140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004494 eV
added-field ion interaction -25.509976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15011E-01 rms(broyden)= 0.15003E-01
rms(prec ) = 0.15653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
10.4244 7.0616 2.6356 1.8012 1.8012 2.3654 2.1615 1.6182 1.4217 1.4217
0.9153 0.9153 0.9180 0.8192 0.8192 0.0730 0.4268 0.4268 0.6302 0.6302
0.6218 0.5586 0.5586 0.0731 0.4192 0.4192 0.3848 0.1371 0.3384 0.3384
0.1670 0.1752 0.1829 0.1892 0.2029 0.3173 0.3002 0.2879 0.2706 0.2729
0.2527 0.2432 0.2459 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.13782224
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402949.90083631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.08133585
PAW double counting = 61036.71794467 -59414.87208180
entropy T*S EENTRO = 0.00169502
eigenvalues EBANDS = -2420.14418939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14994653 eV
energy without entropy = -415.15164154 energy(sigma->0) = -415.15051153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5563
total energy-change (2. order) : 0.1476340E-03 (-0.5567796E-06)
number of electron 674.0000009 magnetization 0.0053559
augmentation part 200.0906282 magnetization -0.0456405
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.391783 electrons x Angstroem
Tr[quadrupol] -14405.591840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004491 eV
added-field ion interaction -25.499893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15919E-01 rms(broyden)= 0.15917E-01
rms(prec ) = 0.16552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0211
10.1982 5.3182 2.8520 2.4655 2.1029 0.7883 1.4814 1.4814 1.2669 1.2669
0.6298 0.6298 0.7709 0.7709 0.7406 0.6183 0.6183 0.6672 0.5651 0.4724
0.4407 0.4407 0.0863 0.0992 0.3675 0.3400 0.1756 0.1939 0.1661 0.1668
0.2055 0.3147 0.3097 0.2927 0.2741 0.2714 0.2553 0.2496 0.2441 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.14790943
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402949.90018431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.08170471
PAW double counting = 61036.73062262 -59414.88473389
entropy T*S EENTRO = 0.00167633
eigenvalues EBANDS = -2420.15515698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14979889 eV
energy without entropy = -415.15147522 energy(sigma->0) = -415.15035767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6916
total energy-change (2. order) : 0.2971924E-03 (-0.3682642E-05)
number of electron 674.0000009 magnetization 0.0014914
augmentation part 200.0895965 magnetization -0.0258698
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.392568 electrons x Angstroem
Tr[quadrupol] -14405.594818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004509 eV
added-field ion interaction -25.551007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12249E-01 rms(broyden)= 0.12226E-01
rms(prec ) = 0.13330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0361
10.6473 5.1940 2.9306 2.8737 2.0179 1.0599 1.6624 1.4972 1.2207 1.2207
0.8740 0.8740 0.6420 0.6420 0.7438 0.6128 0.6128 0.6729 0.5391 0.4871
0.4214 0.4214 0.0777 0.0916 0.4027 0.3580 0.3461 0.1687 0.1668 0.1748
0.1946 0.3145 0.2108 0.2919 0.2878 0.2755 0.2708 0.2341 0.2519 0.2480
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.09677692
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402949.87528306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.08011625
PAW double counting = 61036.61031038 -59414.76452742
entropy T*S EENTRO = 0.00158662
eigenvalues EBANDS = -2420.12684459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14950170 eV
energy without entropy = -415.15108832 energy(sigma->0) = -415.15003057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6401
total energy-change (2. order) :-0.5182829E-03 (-0.2059136E-05)
number of electron 674.0000009 magnetization 0.0047899
augmentation part 200.0928662 magnetization -0.0015916
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.392556 electrons x Angstroem
Tr[quadrupol] -14405.597957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004508 eV
added-field ion interaction -25.550242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56858E-02 rms(broyden)= 0.55968E-02
rms(prec ) = 0.64319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0533
10.9126 5.5344 3.1560 2.8751 2.1150 0.9521 1.5702 1.5702 1.2940 1.1402
1.1402 0.6416 0.6416 0.8208 0.8208 0.6489 0.6489 0.7263 0.6343 0.0931
0.0931 0.5009 0.5009 0.4336 0.4336 0.3725 0.1667 0.1693 0.1751 0.1917
0.1917 0.3284 0.3284 0.3139 0.2915 0.2773 0.2773 0.2709 0.2412 0.2497
0.2493 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.09754240
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402949.89943274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.07956213
PAW double counting = 61036.75270126 -59414.90698657
entropy T*S EENTRO = 0.00182790
eigenvalues EBANDS = -2420.10359758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15001998 eV
energy without entropy = -415.15184788 energy(sigma->0) = -415.15062928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7052
total energy-change (2. order) :-0.6550636E-03 (-0.1894926E-05)
number of electron 674.0000009 magnetization 0.0150935
augmentation part 200.0912434 magnetization 0.0112368
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.393658 electrons x Angstroem
Tr[quadrupol] -14405.605756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004534 eV
added-field ion interaction -25.621977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67801E-02 rms(broyden)= 0.67710E-02
rms(prec ) = 0.80315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0675
10.9646 5.8471 3.4761 2.7696 2.1145 0.9214 1.7488 1.3189 1.3189 1.3931
1.3931 0.6989 0.6989 0.8117 0.8117 0.8109 0.7034 0.6078 0.6078 0.5527
0.5527 0.0708 0.4350 0.4350 0.4502 0.1177 0.3563 0.1667 0.1692 0.1749
0.1917 0.1917 0.3256 0.3136 0.3106 0.2248 0.2902 0.2741 0.2686 0.2686
0.2507 0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.02578228
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402950.23339134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.07960688
PAW double counting = 61036.86341288 -59415.01825110
entropy T*S EENTRO = 0.00169785
eigenvalues EBANDS = -2419.69789570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15067505 eV
energy without entropy = -415.15237290 energy(sigma->0) = -415.15124100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6714
total energy-change (2. order) :-0.9160858E-04 (-0.1491569E-05)
number of electron 674.0000009 magnetization 0.0168713
augmentation part 200.0966973 magnetization -0.0008424
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.393620 electrons x Angstroem
Tr[quadrupol] -14405.545348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004533 eV
added-field ion interaction -26.793940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47323E-02 rms(broyden)= 0.46911E-02
rms(prec ) = 0.47618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0827
10.9697 6.4254 3.7019 2.7160 2.1725 0.9441 1.8381 1.4106 1.4106 1.3944
1.2581 1.0751 0.6733 0.6733 0.8265 0.8265 0.6242 0.6242 0.7236 0.6012
0.5914 0.0704 0.4698 0.4698 0.3898 0.3898 0.1165 0.3516 0.1665 0.1687
0.1748 0.1912 0.1912 0.3177 0.3164 0.3108 0.2214 0.2774 0.2774 0.2757
0.2711 0.2483 0.2479 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.85382003
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402950.28594981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.08068575
PAW double counting = 61036.97284840 -59415.12822607
entropy T*S EENTRO = 0.00213259
eigenvalues EBANDS = -2418.47444075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15076665 eV
energy without entropy = -415.15289925 energy(sigma->0) = -415.15147752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5459
total energy-change (2. order) :-0.5086140E-04 (-0.4343919E-06)
number of electron 674.0000009 magnetization 0.0026136
augmentation part 200.0968789 magnetization -0.0142087
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.394165 electrons x Angstroem
Tr[quadrupol] -14405.490161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004545 eV
added-field ion interaction -28.007031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43169E-02 rms(broyden)= 0.43153E-02
rms(prec ) = 0.43864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9681
8.9300 4.3438 2.4199 2.4199 1.9781 0.7149 1.4414 1.4414 1.3066 1.0179
0.8868 0.8868 0.7617 0.7617 0.8239 0.8239 0.7369 0.6180 0.5834 0.4973
0.4973 0.0726 0.1015 0.4495 0.1670 0.1687 0.1743 0.3619 0.3619 0.2022
0.3311 0.2288 0.3114 0.3114 0.2969 0.2450 0.2512 0.2512 0.2752 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.64071580
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402950.44073275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.08092046
PAW double counting = 61036.95210936 -59415.10730252
entropy T*S EENTRO = 0.00213949
eigenvalues EBANDS = -2417.10703056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15081752 eV
energy without entropy = -415.15295701 energy(sigma->0) = -415.15153068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5696
total energy-change (2. order) : 0.7211883E-04 (-0.4944231E-06)
number of electron 674.0000009 magnetization 0.0018360
augmentation part 200.0965455 magnetization -0.0047072
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.394672 electrons x Angstroem
Tr[quadrupol] -14405.434468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004557 eV
added-field ion interaction -29.220668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24138E-02 rms(broyden)= 0.23965E-02
rms(prec ) = 0.25862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9685
8.9574 4.6817 2.4051 2.4051 1.9710 0.6269 1.4819 1.4819 1.4210 1.1861
0.7775 0.7775 0.8588 0.8588 0.8568 0.8568 0.7276 0.6272 0.5781 0.4962
0.4962 0.0802 0.0978 0.4622 0.4053 0.1671 0.1686 0.1742 0.3570 0.3440
0.2046 0.2185 0.3220 0.3117 0.3027 0.2395 0.2497 0.2446 0.2828 0.2701
0.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.42706765
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402950.48764983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.08052830
PAW double counting = 61036.91212356 -59415.06764141
entropy T*S EENTRO = 0.00210309
eigenvalues EBANDS = -2415.84563995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15074540 eV
energy without entropy = -415.15284849 energy(sigma->0) = -415.15144643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4865
total energy-change (2. order) :-0.1224946E-03 (-0.3012404E-06)
number of electron 674.0000009 magnetization 0.0010300
augmentation part 200.0976535 magnetization -0.0003980
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.394708 electrons x Angstroem
Tr[quadrupol] -14405.437253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004558 eV
added-field ion interaction -29.223318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59387E-03 rms(broyden)= 0.52302E-03
rms(prec ) = 0.57551E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9798
8.9562 5.0931 2.5970 2.1783 2.1783 1.9931 0.6052 1.3494 1.3494 1.2354
0.8217 0.8217 0.8860 0.8860 0.8192 0.8192 0.6831 0.6831 0.6180 0.5125
0.5125 0.5244 0.0806 0.0979 0.4422 0.1686 0.1670 0.1734 0.1845 0.3610
0.3418 0.3418 0.2171 0.3189 0.3119 0.3001 0.2318 0.2430 0.2538 0.2481
0.2700 0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.42441644
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402950.54918144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.08053988
PAW double counting = 61036.88440455 -59415.03986309
entropy T*S EENTRO = 0.00219016
eigenvalues EBANDS = -2415.78173759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15086789 eV
energy without entropy = -415.15305805 energy(sigma->0) = -415.15159795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5882
total energy-change (2. order) :-0.1077597E-03 (-0.2556404E-06)
number of electron 674.0000009 magnetization 0.0002969
augmentation part 200.1003850 magnetization 0.0008118
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.393066 electrons x Angstroem
Tr[quadrupol] -14406.214446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004520 eV
added-field ion interaction -13.855758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29079E-02 rms(broyden)= 0.28929E-02
rms(prec ) = 0.38595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9780
9.0114 5.1146 2.7528 2.2056 2.2056 1.9977 0.6055 1.3478 1.3478 1.2287
0.8326 0.8326 0.9879 0.8233 0.8233 0.7779 0.7779 0.6906 0.0225 0.6532
0.6007 0.5067 0.5067 0.0836 0.5075 0.4364 0.1674 0.1682 0.1738 0.1877
0.3569 0.3453 0.2091 0.3166 0.3166 0.3001 0.3082 0.2322 0.2762 0.2690
0.2536 0.2439 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.79201484
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402950.60349524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.08066157
PAW double counting = 61036.87444439 -59415.03006881
entropy T*S EENTRO = 0.00241812
eigenvalues EBANDS = -2431.09531372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15097565 eV
energy without entropy = -415.15339377 energy(sigma->0) = -415.15178169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4244
total energy-change (2. order) :-0.2412235E-05 (-0.1106900E-06)
number of electron 674.0000009 magnetization 0.0002969
augmentation part 200.1003850 magnetization 0.0008118
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.392786 electrons x Angstroem
Tr[quadrupol] -14406.632125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004514 eV
added-field ion interaction -5.642392 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.00538679
Ewald energy TEWEN = 352949.87772989
-Hartree energ DENC = -402950.62178641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.08055513
PAW double counting = 61036.86837808 -59415.02405865
entropy T*S EENTRO = 0.00237503
eigenvalues EBANDS = -2439.29019123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15097806 eV
energy without entropy = -415.15335309 energy(sigma->0) = -415.15176974
--------------------------------------------------------------------------------------------------------
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 -73.7239 2 -73.7136 3 -73.7194 4 -73.7229 5 -73.7266
6 -73.7250 7 -73.7241 8 -73.7282 9 -73.7283 10 -73.7135
11 -73.7223 12 -73.7103 13 -73.7243 14 -73.7150 15 -73.7295
16 -73.7208 17 -74.2339 18 -74.2475 19 -74.2355 20 -74.2364
21 -74.2297 22 -74.2472 23 -74.2342 24 -74.2582 25 -74.2422
26 -74.2354 27 -74.2365 28 -74.2334 29 -74.2460 30 -74.2397
31 -74.2385 32 -74.2505 33 -74.2688 34 -74.2332 35 -74.2643
36 -74.2419 37 -74.2267 38 -74.2242 39 -74.2338 40 -74.2335
41 -74.2431 42 -74.2388 43 -74.2414 44 -74.2401 45 -74.2247
46 -74.2386 47 -74.2568 48 -74.2271 49 -73.7718 50 -73.6921
51 -73.7530 52 -73.7141 53 -73.7572 54 -73.7033 55 -73.7377
56 -73.7261 57 -73.7157 58 -73.7231 59 -73.7175 60 -73.7284
61 -73.7385 62 -73.7718 63 -73.7140 64 -73.7233 65 -38.4267
66 -38.2299 67 -39.1598 68 -39.6742 69 -75.7795 70 -76.0039
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spin component 1
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spin component 2
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
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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) -37.70319
E6 (eV) : -19.9359
E8 (eV) : -17.7673
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388591.33081387782.67836************ -534.66237 -162.86938 31.90301
Hartree398906.72332398273.12424************ -335.20389 -132.34666 68.08512
E(xc) -2989.06641 -2989.76363 -3008.15672 -0.90646 -0.20650 -0.17309
Local ************************805451.66964 850.46262 301.29109 -106.07766
n-local 308.61546 310.01251 244.70925 0.39272 0.54918 -0.63568
augment 3335.11397 3335.06056 3451.48551 0.80909 -0.72382 0.18940
Kinetic 9841.78558 9838.84137 10183.66253 22.27994 -8.53745 9.48025
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66216 -39.58538 -26.67619 0.01188 0.01464 -0.01894
-------------------------------------------------------------------------------------
Total -73.82842 -72.52566 3.45337 3.18352 -2.82891 2.75241
in kB -38.24733 -37.57243 1.78904 1.64924 -1.46554 1.42591
external pressure = -24.68 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.491E+02 -.300E+02 -.257E+04 -.495E+02 0.303E+02 0.257E+04 0.356E+00 -.234E+00 0.116E+01 -.496E-04 0.118E-03 0.797E-01
0.779E+01 0.731E+01 -.264E+04 -.780E+01 -.731E+01 0.264E+04 0.185E-01 -.584E-03 0.921E+00 -.224E-03 0.304E-02 0.776E-01
0.123E+02 0.198E+02 -.264E+04 -.123E+02 -.200E+02 0.264E+04 0.477E-01 0.118E+00 0.917E+00 -.186E-03 -.123E-03 0.777E-01
0.144E+01 0.114E+02 -.262E+04 -.150E+01 -.114E+02 0.262E+04 0.665E-01 0.246E-01 0.950E+00 -.430E-02 -.107E-02 0.797E-01
-.244E+02 0.198E+02 -.263E+04 0.245E+02 -.198E+02 0.263E+04 0.826E-03 0.748E-01 0.877E+00 -.423E-02 0.253E-02 0.795E-01
-.724E+02 0.201E+02 -.251E+04 0.728E+02 -.203E+02 0.251E+04 -.473E+00 0.207E+00 0.873E+00 -.492E-02 -.172E-02 0.889E-01
-.110E+02 -.189E+02 -.264E+04 0.110E+02 0.190E+02 0.264E+04 -.564E-01 -.700E-01 0.892E+00 0.414E-03 -.948E-03 0.780E-01
-.403E+02 -.789E+02 -.247E+04 0.406E+02 0.792E+02 0.247E+04 -.399E+00 -.340E+00 0.155E+00 -.135E-03 -.540E-02 0.875E-01
-.653E+01 -.462E+02 -.262E+04 0.657E+01 0.463E+02 0.262E+04 -.355E-01 -.128E+00 0.870E+00 -.302E-03 -.666E-03 0.785E-01
-.319E+02 -.292E+02 -.262E+04 0.319E+02 0.292E+02 0.262E+04 -.398E-01 -.460E-01 0.914E+00 -.361E-02 -.226E-02 0.801E-01
-.384E+02 0.618E+02 -.266E+03 0.388E+02 -.619E+02 0.266E+03 -.226E+01 0.377E+01 0.313E+00 -.711E-03 0.292E-03 0.103E-01
-.396E+02 -.537E+02 -.272E+03 0.405E+02 0.549E+02 0.270E+03 -.207E+01 -.292E+01 0.275E+01 -.739E-03 -.235E-02 0.635E-02
-.368E+02 0.289E+02 -.306E+03 0.433E+02 -.313E+02 0.308E+03 -.689E+01 0.291E+01 -.170E+01 0.363E-02 -.103E-02 0.636E-02
0.171E+02 -.932E+02 -.320E+03 -.171E+02 0.100E+03 0.321E+03 -.101E-01 -.768E+01 -.149E+01 0.215E-02 -.166E-02 0.299E-02
-.216E+02 -.744E+02 -.169E+04 0.556E+00 0.794E+02 0.171E+04 0.232E+02 -.553E+01 -.233E+02 0.903E-03 -.166E-01 0.544E-01
0.170E+03 0.360E+01 -.182E+04 -.204E+03 -.277E+02 0.181E+04 0.339E+02 0.242E+02 0.121E+02 0.162E-01 -.528E-02 0.229E-01
-.271E+03 0.155E+03 -.159E+04 0.305E+03 -.168E+03 0.158E+04 -.346E+02 0.133E+02 0.202E+02 -.449E-01 0.195E-01 0.274E-01
0.199E+03 -.127E+03 -.161E+04 -.231E+03 0.149E+03 0.161E+04 0.349E+02 -.242E+02 0.511E+01 0.457E-01 -.316E-01 0.246E-02
-.241E+02 0.852E+02 -.170E+04 0.246E+02 -.892E+02 0.171E+04 -.116E+01 0.452E+01 -.132E+02 -.306E-02 0.337E-02 -.191E-01
-----------------------------------------------------------------------------------------------
-.452E+02 -.897E+01 -.687E+01 0.568E-13 0.853E-13 -.455E-11 0.452E+02 0.901E+01 0.122E+01 0.187E-01 -.345E-01 0.565E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00273 6.36690 0.01942 0.004491 -0.002239 -0.007698
9.61911 8.76693 0.01419 0.003257 -0.004054 0.004178
8.23357 6.36738 0.01906 -0.002061 -0.004375 -0.025265
6.84528 8.76783 0.02373 -0.000883 -0.002697 -0.013344
12.38791 3.96502 0.02101 0.006637 -0.003811 -0.011220
11.00502 1.56278 0.02951 -0.000946 -0.001357 -0.005996
9.61912 3.96483 0.02202 -0.000712 -0.004556 -0.018368
2.69063 1.56575 0.02246 -0.000772 0.006963 0.003297
15.16012 8.76685 0.02748 0.003511 -0.002362 -0.005392
13.77219 6.36774 0.01579 0.002457 -0.000668 -0.006519
12.38797 8.76583 0.02077 0.002959 -0.003698 0.002703
5.45904 6.36726 0.01443 0.001022 -0.005187 -0.013090
8.23158 1.56187 0.02566 0.001041 0.000351 -0.004524
6.84761 3.96344 0.01855 -0.002123 -0.000544 -0.012048
5.46049 1.56365 0.02718 0.001167 -0.000935 -0.001689
4.07386 3.96374 0.01912 0.002598 -0.000706 -0.016369
12.38893 7.16212 2.31751 0.002702 -0.003110 0.001175
11.00626 4.75887 2.31620 0.002271 0.001440 -0.020935
9.62057 7.16503 2.31300 -0.001106 0.001487 -0.006865
13.77502 4.76107 2.30847 0.011481 0.003419 0.006392
11.00536 9.56135 2.32215 -0.000228 -0.001584 0.003351
4.08176 2.36400 2.32606 0.004390 0.008233 -0.008364
8.23703 9.56785 2.31292 -0.002431 0.002956 -0.009802
12.39664 2.35957 2.32232 0.001659 0.010267 0.004952
8.23447 4.75999 2.30867 -0.004577 0.007773 -0.017892
6.84479 7.16283 2.30798 0.005630 0.001279 0.000106
5.46098 4.75907 2.30563 -0.003832 0.010810 0.000519
15.16030 7.16055 2.31288 0.004207 -0.002919 -0.001695
9.62054 2.35660 2.31922 -0.002853 0.006748 -0.003926
13.77377 9.56168 2.32514 0.006659 0.000214 -0.004631
6.84705 2.36049 2.32230 0.001162 0.001986 -0.009580
16.54842 9.55910 2.32992 0.004506 -0.000903 -0.003928
5.46592 3.15732 4.58219 -0.016390 -0.000578 -0.042117
4.07025 5.55519 4.55294 0.012095 0.008245 -0.001058
2.68892 3.15513 4.57923 0.028049 0.011134 0.017568
12.38653 5.55246 4.57045 0.002109 0.007209 -0.014214
6.84599 0.75702 4.58739 0.006005 0.006815 -0.011427
11.00374 7.95898 4.58152 0.003604 0.009693 -0.019902
4.07573 0.76152 4.58425 -0.000049 -0.001350 -0.012677
13.77609 7.96464 4.57523 -0.001453 -0.005147 -0.007059
9.62633 5.55584 4.56191 0.001109 0.003500 -0.032668
8.24352 3.15155 4.56536 -0.025446 0.018885 -0.000664
6.85042 5.56108 4.54723 0.002346 -0.016233 -0.008820
11.01228 3.14472 4.57471 -0.011727 0.022985 -0.013815
8.23201 7.97833 4.55698 0.006489 0.003096 -0.020958
1.30429 0.75941 4.58712 0.004278 -0.001466 -0.022721
5.46112 7.96036 4.57948 0.001621 -0.003408 -0.021930
9.62130 0.75495 4.58878 -0.006525 0.007502 -0.015430
6.84615 3.94572 6.83191 0.023332 0.068838 0.101243
5.45515 1.54396 6.88938 0.019799 0.024362 -0.010024
4.05008 3.95228 6.85484 0.061550 0.037699 0.030893
8.23364 1.54823 6.88325 0.004102 0.035376 0.010000
5.46045 6.36455 6.82963 0.002932 0.003204 -0.031458
15.15681 8.75790 6.89032 0.009586 -0.000290 -0.012505
13.75879 6.36409 6.84346 0.002412 0.010285 0.005787
12.38749 8.75718 6.88777 0.001548 0.010512 -0.011597
2.68275 1.54983 6.88974 0.006337 0.001175 -0.014461
12.38356 3.95302 6.88028 -0.001791 0.008996 -0.022508
11.00307 1.55050 6.89365 -0.002787 0.011783 -0.027389
9.63875 3.95158 6.85317 -0.052876 0.004319 -0.007353
9.62048 8.76369 6.88263 -0.005984 -0.004946 -0.029994
8.25456 6.38624 6.81052 -0.039782 -0.121569 0.188849
6.84926 8.76328 6.88427 0.002467 -0.009113 -0.032899
11.00656 6.35912 6.88100 0.004308 0.001810 -0.042660
8.26113 3.77516 9.34960 -1.842280 3.663098 -0.110176
8.15093 5.43240 8.72956 -1.237198 -1.653792 1.526794
5.56767 4.81923 9.52361 -0.400270 0.519339 -0.125538
4.69224 6.14277 9.49049 0.040905 -0.624674 -0.046250
7.65563 4.74429 9.44458 2.131879 -0.553275 -4.612036
4.66195 5.17292 9.29716 0.333913 0.163690 0.182201
8.77599 3.58236 10.90360 -1.269053 -0.362431 2.446952
6.37171 4.90426 11.48419 2.822458 -1.928942 0.441902
7.61160 4.04732 11.75357 -0.672904 0.605441 0.632587
-----------------------------------------------------------------------------------
total drift: -0.000586 0.000434 0.001789
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.8541671582 eV
energy without entropy= -452.8565421892 energy(sigma->0) = -452.85495884
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.792
10 0.375 0.213 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 0.214 7.203 7.792
15 0.375 0.215 7.201 7.792
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.838
21 0.365 0.272 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.366 0.274 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.275 7.192 7.833
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.367 0.274 7.198 7.839
42 0.366 0.274 7.197 7.838
43 0.367 0.275 7.198 7.840
44 0.366 0.274 7.198 7.839
45 0.366 0.273 7.202 7.841
46 0.366 0.274 7.197 7.837
47 0.366 0.274 7.194 7.834
48 0.365 0.273 7.199 7.837
49 0.365 0.215 7.212 7.792
50 0.374 0.213 7.207 7.794
51 0.364 0.212 7.207 7.784
52 0.375 0.215 7.204 7.794
53 0.368 0.215 7.213 7.796
54 0.375 0.214 7.205 7.793
55 0.376 0.216 7.208 7.800
56 0.376 0.215 7.201 7.792
57 0.375 0.215 7.203 7.792
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.376 0.217 7.212 7.804
61 0.376 0.217 7.200 7.793
62 0.383 0.228 7.216 7.827
63 0.375 0.214 7.203 7.793
64 0.375 0.215 7.203 7.794
65 0.972 0.485 0.253 1.710
66 1.038 0.521 0.247 1.806
67 1.135 0.627 0.335 2.096
68 1.160 0.606 0.338 2.103
69 0.153 0.621 0.000 0.774
70 0.148 0.636 0.000 0.784
71 0.157 0.616 0.000 0.773
72 0.158 0.610 0.000 0.768
73 0.534 0.665 0.089 1.288
--------------------------------------------------
tot 29.14 21.01 462.12 512.27
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): 6611.400
User time (sec): 5417.922
System time (sec): 1193.478
Elapsed time (sec): 6616.004
Maximum memory used (kb): 214964.
Average memory used (kb): N/A
Minor page faults: 486386
Major page faults: 8
Voluntary context switches: 3687