iterations/neb1_max2_image05_iter23_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 2024.09.29 02:57:27
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 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 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79
29 2.81
8 0.161 0.163 0.001- 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 5 2.77 22 2.80 23 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 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 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 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 31 2.80 29 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 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 41 2.77 23 2.77 26 2.77 25 2.77
18 2.78 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 27 2.77 17 2.77 24 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 19 2.77 23 2.77 38 2.77 30 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.76 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.76 44 2.77 22 2.77 29 2.77 20 2.77 18 2.77 46 2.78
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 31 2.77 19 2.77
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 3 2.80 12 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 24 2.77 32 2.77 31 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 47 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.77 27 2.78 51 2.78
35 2.78 42 2.78 49 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 35 2.77 36 2.77 33 2.77 43 2.78
40 2.78 51 2.80 55 2.80 53 2.81
35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 19 2.77 17 2.77 45 2.77 40 2.77 41 2.77 37 2.77 39 2.77
36 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77
22 2.77 50 2.80 57 2.80 61 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 42 2.77 19 2.77 38 2.77 44 2.78 43 2.78
62 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.81 52 2.82
43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78
45 2.78 62 2.80 49 2.80 53 2.80
44 0.829 0.328 0.158- 42 2.76 29 2.76 46 2.76 35 2.77 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 43 2.78
41 2.79 62 2.79 61 2.81 63 2.81
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.78 47 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78
28 2.78 26 2.78 63 2.80 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 46 2.77 42 2.77 30 2.77 37 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 52 2.76 66 2.77 60 2.77 50 2.77 42 2.78 33 2.78 53 2.78 62 2.79
51 2.80 43 2.80
50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.409 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.79 55 2.79 63 2.79 62 2.79 43 2.80
34 2.81
54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 52 2.77 57 2.77 60 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 49 2.77 59 2.77 52 2.77 64 2.77 62 2.78 66 2.78 44 2.80
42 2.81 41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 63 2.77 56 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.662 0.236- 66 2.28 64 2.76 61 2.76 63 2.77 60 2.78 41 2.78 53 2.79 45 2.79
49 2.79 43 2.80
63 0.162 0.912 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.578 0.361 0.331- 71 0.99 66 1.99 73 2.03
66 0.463 0.551 0.305- 69 1.01 65 1.99 62 2.28 49 2.77 60 2.78
67 0.244 0.509 0.331- 70 0.98 68 1.54
68 0.103 0.646 0.330- 70 0.97 67 1.54
69 0.414 0.564 0.335- 66 1.01
70 0.152 0.554 0.316- 68 0.97 67 0.98
71 0.604 0.340 0.364- 65 0.99
72 0.339 0.464 0.393-
73 0.461 0.480 0.385- 65 2.03
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660761640 0.663007180 0.000702580
0.410995060 0.913059430 0.000580510
0.410933730 0.663101370 0.000729310
0.160758630 0.913080950 0.000978190
0.910722150 0.412899820 0.000728500
0.911076110 0.162715400 0.001074450
0.660992070 0.412908830 0.000817720
0.160920150 0.162995130 0.000673340
0.910828100 0.913025310 0.001148300
0.910538530 0.663187620 0.000602560
0.660715790 0.913000010 0.000822280
0.160802030 0.663069410 0.000614820
0.660967880 0.162752410 0.000939490
0.411097770 0.412830760 0.000746130
0.411021450 0.162801570 0.000866050
0.160908490 0.412857750 0.000544450
0.744350290 0.745785460 0.079777520
0.744636260 0.495437310 0.079804640
0.494361020 0.746133390 0.079693490
0.994390620 0.495727630 0.079407360
0.494517700 0.995707680 0.079989130
0.244637660 0.245783460 0.079727040
0.244549790 0.996184490 0.079686560
0.994963530 0.245365750 0.079907230
0.494519020 0.495765680 0.079661610
0.244274990 0.745787840 0.079747990
0.244465330 0.495604500 0.079446210
0.994604000 0.745533040 0.079828610
0.744957800 0.245218640 0.079940310
0.744402600 0.995660700 0.080109330
0.494568160 0.245598510 0.079913500
0.994956210 0.994929290 0.080447840
0.328388090 0.328132780 0.157323950
0.077859290 0.578147360 0.156778870
0.077728750 0.328132620 0.157296710
0.827864860 0.577973460 0.157230470
0.578126870 0.078649700 0.157858090
0.577962570 0.828545370 0.157669390
0.327803950 0.078830200 0.157671500
0.827704760 0.829058250 0.157570920
0.578482260 0.578237010 0.157258050
0.579152200 0.328080390 0.157382870
0.328037340 0.578448840 0.157015040
0.828508760 0.327622730 0.157693270
0.327423450 0.829726330 0.157185220
0.077917750 0.078330610 0.157868950
0.078556770 0.827497290 0.158258030
0.828408770 0.078133710 0.158042610
0.413005910 0.409722830 0.235711640
0.411703040 0.160629500 0.236925240
0.160582280 0.409411970 0.235237890
0.661766240 0.160978390 0.237156290
0.161612670 0.660202710 0.236289520
0.910890960 0.911488200 0.237272750
0.909334800 0.661945120 0.235472340
0.661047110 0.911626070 0.237016480
0.161211460 0.160602490 0.236924550
0.910707380 0.411080380 0.236689310
0.911295160 0.161097010 0.237249310
0.661929930 0.411074110 0.236966410
0.411322600 0.911631600 0.236798440
0.412201130 0.662121320 0.235630620
0.161644890 0.911657210 0.237019710
0.661321690 0.661559120 0.236726240
0.578109920 0.361182570 0.331303620
0.462760330 0.550831430 0.304892390
0.243632780 0.508531450 0.330998910
0.103306880 0.645808010 0.330311970
0.414292440 0.563616470 0.335253440
0.151595040 0.553970420 0.316284770
0.603975650 0.339889290 0.363976390
0.339150570 0.464130080 0.393235960
0.460642280 0.480468760 0.384676230
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)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 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 0.970587
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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 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)
0.66076164 0.66300718 0.00070258
0.41099506 0.91305943 0.00058051
0.41093373 0.66310137 0.00072931
0.16075863 0.91308095 0.00097819
0.91072215 0.41289982 0.00072850
0.91107611 0.16271540 0.00107445
0.66099207 0.41290883 0.00081772
0.16092015 0.16299513 0.00067334
0.91082810 0.91302531 0.00114830
0.91053853 0.66318762 0.00060256
0.66071579 0.91300001 0.00082228
0.16080203 0.66306941 0.00061482
0.66096788 0.16275241 0.00093949
0.41109777 0.41283076 0.00074613
0.41102145 0.16280157 0.00086605
0.16090849 0.41285775 0.00054445
0.74435029 0.74578546 0.07977752
0.74463626 0.49543731 0.07980464
0.49436102 0.74613339 0.07969349
0.99439062 0.49572763 0.07940736
0.49451770 0.99570768 0.07998913
0.24463766 0.24578346 0.07972704
0.24454979 0.99618449 0.07968656
0.99496353 0.24536575 0.07990723
0.49451902 0.49576568 0.07966161
0.24427499 0.74578784 0.07974799
0.24446533 0.49560450 0.07944621
0.99460400 0.74553304 0.07982861
0.74495780 0.24521864 0.07994031
0.74440260 0.99566070 0.08010933
0.49456816 0.24559851 0.07991350
0.99495621 0.99492929 0.08044784
0.32838809 0.32813278 0.15732395
0.07785929 0.57814736 0.15677887
0.07772875 0.32813262 0.15729671
0.82786486 0.57797346 0.15723047
0.57812687 0.07864970 0.15785809
0.57796257 0.82854537 0.15766939
0.32780395 0.07883020 0.15767150
0.82770476 0.82905825 0.15757092
0.57848226 0.57823701 0.15725805
0.57915220 0.32808039 0.15738287
0.32803734 0.57844884 0.15701504
0.82850876 0.32762273 0.15769327
0.32742345 0.82972633 0.15718522
0.07791775 0.07833061 0.15786895
0.07855677 0.82749729 0.15825803
0.82840877 0.07813371 0.15804261
0.41300591 0.40972283 0.23571164
0.41170304 0.16062950 0.23692524
0.16058228 0.40941197 0.23523789
0.66176624 0.16097839 0.23715629
0.16161267 0.66020271 0.23628952
0.91089096 0.91148820 0.23727275
0.90933480 0.66194512 0.23547234
0.66104711 0.91162607 0.23701648
0.16121146 0.16060249 0.23692455
0.91070738 0.41108038 0.23668931
0.91129516 0.16109701 0.23724931
0.66192993 0.41107411 0.23696641
0.41132260 0.91163160 0.23679844
0.41220113 0.66212132 0.23563062
0.16164489 0.91165721 0.23701971
0.66132169 0.66155912 0.23672624
0.57810992 0.36118257 0.33130362
0.46276033 0.55083143 0.30489239
0.24363278 0.50853145 0.33099891
0.10330688 0.64580801 0.33031197
0.41429244 0.56361647 0.33525344
0.15159504 0.55397042 0.31628477
0.60397565 0.33988929 0.36397639
0.33915057 0.46413008 0.39323596
0.46064228 0.48046876 0.38467623
position of ions in cartesian coordinates (Angst):
11.00114394 6.36588747 0.02041164
9.61815904 8.76677322 0.01686522
8.23184932 6.36679184 0.02118821
6.84393235 8.76697984 0.02841878
12.38597343 3.96447259 0.02116468
11.00301317 1.56231781 0.03121536
9.61729125 3.96455910 0.02375674
2.68766061 1.56500365 0.01956215
15.15956824 8.76644561 0.03336089
13.77139531 6.36761997 0.01750582
12.38645811 8.76620269 0.02388922
5.45848730 6.36648498 0.01786200
8.23029369 1.56267316 0.02729445
6.84630565 3.96380951 0.02167688
5.45943543 1.56314518 0.02516084
4.07263203 3.96406865 0.01581759
12.38676002 7.16068613 2.31772941
11.00213834 4.75695929 2.31851731
9.61708301 7.16402679 2.31528813
13.77274903 4.75974681 2.30697537
11.00232246 9.56032338 2.32387719
4.07476106 2.35989880 2.31626284
8.23359670 9.56490149 2.31508680
12.39123251 2.35588814 2.32149780
8.23093411 4.76011215 2.31436194
6.84248896 7.16070898 2.31687149
5.45772065 4.75856457 2.30810405
15.15989831 7.15826251 2.31921370
9.61862878 2.35447566 2.32245885
13.77251063 9.55987230 2.32736929
6.84468997 2.35812300 2.32167996
16.54631862 9.55284964 2.33720382
5.45979286 3.15057878 4.57064027
4.06814848 5.55110283 4.55480438
2.68075723 3.15057725 4.56984888
12.38242034 5.54943313 4.56792445
6.84562471 0.75515795 4.58615833
11.00081155 7.95530840 4.58067613
4.07132042 0.75689102 4.58073744
13.77252106 7.96023284 4.57781534
9.61900167 5.55196361 4.56872572
8.23969876 3.15007576 4.57235204
6.84351845 5.55399751 4.56166569
11.00175269 3.14568152 4.58136991
8.22965626 7.96664744 4.56660983
1.29808795 0.75209419 4.58647383
5.45813999 7.94524523 4.59777755
9.61761445 0.75020365 4.59151908
6.85023235 3.93396860 6.84799176
5.45495139 1.54228997 6.88324977
4.04991387 3.93098387 6.83422818
8.22931084 1.54563985 6.88996233
5.45158338 6.33896025 6.86478057
15.15174427 8.75168699 6.89334577
13.75116194 6.35569007 6.84103952
12.38251506 8.75301076 6.88590051
2.67762686 1.54203063 6.88322972
12.37572370 3.94700317 6.87639544
10.99647029 1.54677878 6.89266479
9.61751853 3.94694297 6.88444586
9.61387534 8.75306385 6.87956593
8.24046800 6.35738186 6.84563794
6.84586580 8.75330975 6.88599435
10.99932591 6.35198387 6.87746834
8.41164335 3.46790754 9.62516938
8.18408290 5.28882794 8.85785944
5.52015014 4.88268315 9.61631682
4.72535670 6.20074902 9.59635956
7.71759753 5.41158397 9.73992118
4.75162565 5.31896707 9.18883556
8.58037587 3.26345934 10.57439217
6.33300949 4.45636179 11.42445326
7.77054842 4.61323822 11.17577246
--------------------------------------------------------------------------------------------------------
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 4616 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4225893E+04 (-0.2538974E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14339.995973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007292 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65961944
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -404383.80703742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90744097
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00043892
eigenvalues EBANDS = 2472.35015679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.89276908 eV
energy without entropy = 4225.89320801 energy(sigma->0) = 4225.89291539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4330459E+04 (-0.3930166E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14339.995973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007292 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65961944
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -404383.80703742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90744097
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00147444
eigenvalues EBANDS = -1858.10756400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.56598722 eV
energy without entropy = -104.56451278 energy(sigma->0) = -104.56549574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3217289E+03 (-0.3014155E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14339.995973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007292 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65961944
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -404383.80703742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90744097
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00596381
eigenvalues EBANDS = -2179.84388247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.29486743 eV
energy without entropy = -426.30083125 energy(sigma->0) = -426.29685537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.8490007E+01 (-0.8380947E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14339.995973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007292 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65961944
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -404383.80703742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90744097
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00940771
eigenvalues EBANDS = -2188.33733343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78487449 eV
energy without entropy = -434.79428221 energy(sigma->0) = -434.78801040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.2914672E+00 (-0.2906678E+00)
number of electron 674.0000010 magnetization 69.7806236
augmentation part 188.7029576 magnetization 54.6775165
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14339.995973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99080E+01 rms(broyden)= 0.99076E+01
rms(prec ) = 0.99763E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65961944
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -404383.80703742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90744097
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00946503
eigenvalues EBANDS = -2188.62885795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07634170 eV
energy without entropy = -435.08580673 energy(sigma->0) = -435.07949671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9697
total energy-change (2. order) : 0.5735524E+02 (-0.1152292E+02)
number of electron 674.0000010 magnetization 66.5614570
augmentation part 198.5490071 magnetization 47.9714833
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.173370 electrons x Angstroem
Tr[quadrupol] -14330.521061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000879 eV
added-field ion interaction 0.962012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67968E+01 rms(broyden)= 0.67966E+01
rms(prec ) = 0.70180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0502
1.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.61346024
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403648.27180361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.49729120
PAW double counting = 52033.06465842 -50324.20596147
entropy T*S EENTRO = 0.00163765
eigenvalues EBANDS = -2786.35149277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.72110581 eV
energy without entropy = -377.72274346 energy(sigma->0) = -377.72165169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10113
total energy-change (2. order) :-0.1533523E+03 (-0.1881951E+02)
number of electron 674.0000010 magnetization 63.8164246
augmentation part 193.2765586 magnetization 51.6967630
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.458951 electrons x Angstroem
Tr[quadrupol] -14350.840826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.176892 eV
added-field ion interaction -42.990894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96079E+01 rms(broyden)= 0.96077E+01
rms(prec ) = 0.11247E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8502
1.3748 0.3256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.48454123
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -404419.04961977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.57227637
PAW double counting = 56995.51131741 -55331.38280114
entropy T*S EENTRO = -0.01828416
eigenvalues EBANDS = -2066.12192926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -531.07339480 eV
energy without entropy = -531.05511064 energy(sigma->0) = -531.06730008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10167
total energy-change (2. order) : 0.6846425E+02 (-0.8694116E+01)
number of electron 674.0000010 magnetization 62.3737759
augmentation part 199.0720468 magnetization 49.0593983
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.507654 electrons x Angstroem
Tr[quadrupol] -14345.553768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.183969 eV
added-field ion interaction 73.770108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71370E+01 rms(broyden)= 0.71365E+01
rms(prec ) = 0.90016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7805
1.6355 0.4748 0.2312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.23846689
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403926.31246302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.43452778
PAW double counting = 59958.94176983 -58328.12325267
entropy T*S EENTRO = -0.00912891
eigenvalues EBANDS = -2577.71016699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.60914255 eV
energy without entropy = -462.60001365 energy(sigma->0) = -462.60609959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) : 0.2542498E+02 (-0.4334965E+01)
number of electron 674.0000010 magnetization 60.2336727
augmentation part 200.7163238 magnetization 49.7716166
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.879644 electrons x Angstroem
Tr[quadrupol] -14333.312866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.103362 eV
added-field ion interaction -49.687149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63220E+01 rms(broyden)= 0.63216E+01
rms(prec ) = 0.88041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7907
2.0070 0.7226 0.3033 0.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.86181590
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403702.15445412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.64187863
PAW double counting = 60916.46494008 -59295.96212480
entropy T*S EENTRO = 0.00526273
eigenvalues EBANDS = -2643.97258834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -437.18416539 eV
energy without entropy = -437.18942812 energy(sigma->0) = -437.18591963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10436
total energy-change (2. order) : 0.3723320E+02 (-0.4512164E+01)
number of electron 674.0000011 magnetization 58.0140895
augmentation part 201.1234668 magnetization 40.3640029
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.255091 electrons x Angstroem
Tr[quadrupol] -14346.350269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.046085 eV
added-field ion interaction 40.666958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45970E+01 rms(broyden)= 0.45967E+01
rms(prec ) = 0.55515E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7517
2.2430 0.7960 0.3464 0.2643 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.27320047
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403933.33386654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.77261595
PAW double counting = 61770.47875627 -60156.76624638
entropy T*S EENTRO = 0.00324934
eigenvalues EBANDS = -2459.30977571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.95096207 eV
energy without entropy = -399.95421142 energy(sigma->0) = -399.95204519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9619
total energy-change (2. order) : 0.2186258E+02 (-0.8025386E+00)
number of electron 674.0000010 magnetization 57.0132995
augmentation part 200.9355606 magnetization 41.7849235
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.281970 electrons x Angstroem
Tr[quadrupol] -14345.891669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002326 eV
added-field ion interaction 7.453699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28634E+01 rms(broyden)= 0.28633E+01
rms(prec ) = 0.32565E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7095
1.9483 0.8155 0.8155 0.2826 0.2826 0.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.10369967
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403998.69632297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.71153141
PAW double counting = 62376.91166279 -60766.70702781
entropy T*S EENTRO = 0.01264114
eigenvalues EBANDS = -2336.35566625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.08837748 eV
energy without entropy = -378.10101862 energy(sigma->0) = -378.09259120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10158
total energy-change (2. order) : 0.3004430E+01 (-0.5528098E+00)
number of electron 674.0000010 magnetization 55.9799898
augmentation part 201.0630569 magnetization 40.4684552
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.229959 electrons x Angstroem
Tr[quadrupol] -14343.481060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001547 eV
added-field ion interaction 4.020476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21954E+01 rms(broyden)= 0.21953E+01
rms(prec ) = 0.26146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6716
1.8832 0.8823 0.8823 0.4082 0.2667 0.2667 0.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.67125596
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403951.75199939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.02527022
PAW double counting = 61739.29713624 -60120.00163967
entropy T*S EENTRO = -0.00661512
eigenvalues EBANDS = -2387.24846006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.08394729 eV
energy without entropy = -375.07733217 energy(sigma->0) = -375.08174225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) :-0.5500464E-02 (-0.2507589E+00)
number of electron 674.0000010 magnetization 54.6198213
augmentation part 200.8682845 magnetization 38.6094160
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.059817 electrons x Angstroem
Tr[quadrupol] -14342.613406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction 0.867331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14157E+01 rms(broyden)= 0.14156E+01
rms(prec ) = 0.15110E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6629
1.9780 0.9100 0.9100 0.6425 0.2755 0.2755 0.1116 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.51955377
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403943.83222350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.77354192
PAW double counting = 61699.09084216 -60078.26555233
entropy T*S EENTRO = -0.00026709
eigenvalues EBANDS = -2391.30644720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.08944776 eV
energy without entropy = -375.08918067 energy(sigma->0) = -375.08935873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) :-0.2481804E+01 (-0.1160197E+00)
number of electron 674.0000010 magnetization 53.0583681
augmentation part 200.8653729 magnetization 36.8141948
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.172247 electrons x Angstroem
Tr[quadrupol] -14342.470504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000868 eV
added-field ion interaction -2.497548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12047E+01 rms(broyden)= 0.12046E+01
rms(prec ) = 0.13429E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6380
2.0156 0.9530 0.9530 0.6230 0.1116 0.3008 0.3008 0.2423 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.15391119
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403951.02090629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.38116489
PAW double counting = 61876.90861349 -60257.42311870
entropy T*S EENTRO = -0.01378725
eigenvalues EBANDS = -2379.48823375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.57125189 eV
energy without entropy = -377.55746464 energy(sigma->0) = -377.56665614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10528
total energy-change (2. order) :-0.4960477E+01 (-0.1187863E+00)
number of electron 674.0000010 magnetization 50.6411584
augmentation part 200.7825485 magnetization 34.2775389
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.198445 electrons x Angstroem
Tr[quadrupol] -14342.755921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001152 eV
added-field ion interaction -2.877409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11687E+01 rms(broyden)= 0.11687E+01
rms(prec ) = 0.13613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6789
2.0413 1.0960 1.0960 0.5742 0.5742 0.5440 0.2745 0.2745 0.1116 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.77376624
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403967.19258811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.37655732
PAW double counting = 61929.32291938 -60309.74120018
entropy T*S EENTRO = 0.00121207
eigenvalues EBANDS = -2365.00350002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53172876 eV
energy without entropy = -382.53294084 energy(sigma->0) = -382.53213279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11535
total energy-change (2. order) :-0.5674506E+01 (-0.2571970E+00)
number of electron 674.0000010 magnetization 47.5896193
augmentation part 200.4676469 magnetization 32.1649137
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.031937 electrons x Angstroem
Tr[quadrupol] -14343.521131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -0.463087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10234E+01 rms(broyden)= 0.10233E+01
rms(prec ) = 0.10810E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7383
2.1226 1.3906 1.3906 0.9850 0.5650 0.5650 0.2775 0.2775 0.1116 0.2336
0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.18921022
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403998.19140664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.03283925
PAW double counting = 61888.37239915 -60267.41612755
entropy T*S EENTRO = 0.00362868
eigenvalues EBANDS = -2340.12788288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.20623525 eV
energy without entropy = -388.20986392 energy(sigma->0) = -388.20744481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11166
total energy-change (2. order) :-0.5314272E+01 (-0.1573839E+00)
number of electron 674.0000010 magnetization 46.1115041
augmentation part 200.2518856 magnetization 31.3440702
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.105390 electrons x Angstroem
Tr[quadrupol] -14344.164791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000325 eV
added-field ion interaction 2.157022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86274E+00 rms(broyden)= 0.86271E+00
rms(prec ) = 0.91619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7227
2.1579 1.4265 1.4265 1.0235 0.5171 0.5171 0.5053 0.1116 0.2753 0.2753
0.2012 0.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.80902437
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -404023.63392468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.65121843
PAW double counting = 61841.43500884 -60219.26610717
entropy T*S EENTRO = -0.00272485
eigenvalues EBANDS = -2320.44410649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.52050701 eV
energy without entropy = -393.51778216 energy(sigma->0) = -393.51959873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) :-0.1192048E+01 (-0.3423570E-01)
number of electron 674.0000010 magnetization 43.4151298
augmentation part 200.2069155 magnetization 28.9287866
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.079429 electrons x Angstroem
Tr[quadrupol] -14344.112258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000185 eV
added-field ion interaction 1.862677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75284E+00 rms(broyden)= 0.75283E+00
rms(prec ) = 0.78395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7289
2.0285 1.8546 1.0947 1.0947 0.7128 0.7128 0.5942 0.1116 0.2757 0.2757
0.2939 0.2266 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.51481938
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -404024.86655534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.06649998
PAW double counting = 61804.40215035 -60181.68976376
entropy T*S EENTRO = -0.00195345
eigenvalues EBANDS = -2320.06885708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.71255541 eV
energy without entropy = -394.71060195 energy(sigma->0) = -394.71190426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11316
total energy-change (2. order) :-0.2923760E+01 (-0.7336917E-01)
number of electron 674.0000010 magnetization 41.3886033
augmentation part 200.1919034 magnetization 27.7129443
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.033434 electrons x Angstroem
Tr[quadrupol] -14343.909944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 0.584542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66829E+00 rms(broyden)= 0.66828E+00
rms(prec ) = 0.71103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7331
2.1828 2.1828 0.9596 0.9596 0.8403 0.8403 0.5430 0.4113 0.1116 0.2774
0.2774 0.2539 0.2016 0.2223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23683660
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -404021.56316119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.29927059
PAW double counting = 61705.83441771 -60081.85483501
entropy T*S EENTRO = -0.00425782
eigenvalues EBANDS = -2324.51569078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.63631538 eV
energy without entropy = -397.63205756 energy(sigma->0) = -397.63489610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11137
total energy-change (2. order) :-0.2113954E+01 (-0.4317079E-01)
number of electron 674.0000010 magnetization 40.8324668
augmentation part 200.1790226 magnetization 27.9303491
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.013693 electrons x Angstroem
Tr[quadrupol] -14343.938624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.566261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60999E+00 rms(broyden)= 0.60999E+00
rms(prec ) = 0.64672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6996
2.1870 2.1870 0.9661 0.9661 0.8637 0.8637 0.4784 0.4473 0.2791 0.2791
0.1116 0.2539 0.2297 0.2061 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.21858225
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -404020.55633472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.82894906
PAW double counting = 61645.50642408 -60020.75338364
entropy T*S EENTRO = -0.01497924
eigenvalues EBANDS = -2326.91063135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.75026904 eV
energy without entropy = -399.73528980 energy(sigma->0) = -399.74527596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10377
total energy-change (2. order) :-0.4662879E+00 (-0.5685940E-02)
number of electron 674.0000010 magnetization 38.5894547
augmentation part 200.1732274 magnetization 25.9476338
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.012043 electrons x Angstroem
Tr[quadrupol] -14343.982309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.605825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59062E+00 rms(broyden)= 0.59061E+00
rms(prec ) = 0.61970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7509
2.2553 2.2553 1.1053 1.1053 0.9873 0.9873 0.5469 0.5469 0.5778 0.1116
0.2763 0.2763 0.3224 0.2442 0.2010 0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25814796
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -404020.78009670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.45202644
PAW double counting = 61641.93437642 -60017.14693205
entropy T*S EENTRO = -0.01852562
eigenvalues EBANDS = -2326.84665789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.21655692 eV
energy without entropy = -400.19803130 energy(sigma->0) = -400.21038171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12007
total energy-change (2. order) :-0.1714099E+01 (-0.3608814E-01)
number of electron 674.0000010 magnetization 33.7704977
augmentation part 200.1545156 magnetization 22.1302091
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.021191 electrons x Angstroem
Tr[quadrupol] -14344.328092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 1.192420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55957E+00 rms(broyden)= 0.55956E+00
rms(prec ) = 0.57759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8170
3.2411 2.0541 1.4332 1.4332 0.9519 0.9519 0.6691 0.5980 0.5980 0.1116
0.3721 0.2767 0.2767 0.2695 0.2382 0.2003 0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.84473379
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -404023.98988056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.08178168
PAW double counting = 61648.68993854 -60024.10405167
entropy T*S EENTRO = -0.02267061
eigenvalues EBANDS = -2324.36161124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.93065554 eV
energy without entropy = -401.90798493 energy(sigma->0) = -401.92309867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13986
total energy-change (2. order) :-0.3335376E+01 (-0.1301208E+00)
number of electron 674.0000010 magnetization 28.0697432
augmentation part 200.1074440 magnetization 18.2265034
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.029546 electrons x Angstroem
Tr[quadrupol] -14344.674131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 1.486261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50109E+00 rms(broyden)= 0.50107E+00
rms(prec ) = 0.52289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8999
4.7946 2.0986 1.5173 1.5173 0.9106 0.9106 0.7513 0.6468 0.6468 0.5013
0.1116 0.2763 0.2763 0.3303 0.2622 0.2353 0.2009 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.13856261
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -404024.47055954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.42286738
PAW double counting = 61625.76104298 -60001.34999308
entropy T*S EENTRO = -0.01218731
eigenvalues EBANDS = -2324.68686936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.26603181 eV
energy without entropy = -405.25384449 energy(sigma->0) = -405.26196937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14457
total energy-change (2. order) :-0.3873398E+01 (-0.1543842E+00)
number of electron 674.0000010 magnetization 23.6535757
augmentation part 200.0238449 magnetization 15.9919035
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.012038 electrons x Angstroem
Tr[quadrupol] -14344.715284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.497815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60117E+00 rms(broyden)= 0.60116E+00
rms(prec ) = 0.65294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9747
6.5866 2.0954 1.5906 1.5906 0.9415 0.9415 0.7076 0.6620 0.6620 0.4697
0.4388 0.1116 0.2767 0.2767 0.2979 0.2463 0.2193 0.2005 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15013811
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -404012.28622254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.28464209
PAW double counting = 61546.85148664 -59922.31645662
entropy T*S EENTRO = -0.02364219
eigenvalues EBANDS = -2336.73048033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.13943030 eV
energy without entropy = -409.11578812 energy(sigma->0) = -409.13154957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13543
total energy-change (2. order) :-0.1934976E+01 (-0.7249626E-01)
number of electron 674.0000010 magnetization 21.4118022
augmentation part 200.0108406 magnetization 15.6800065
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.006373 electrons x Angstroem
Tr[quadrupol] -14344.662883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.244526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58314E+00 rms(broyden)= 0.58313E+00
rms(prec ) = 0.62879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9714
7.2150 2.0825 1.6212 1.6212 0.9770 0.9770 0.6822 0.6822 0.6438 0.4532
0.4532 0.1116 0.2770 0.2770 0.3140 0.2527 0.2254 0.2004 0.2062 0.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.40779969
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403997.62367908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.52008307
PAW double counting = 61495.75580880 -59871.41024410
entropy T*S EENTRO = -0.02952724
eigenvalues EBANDS = -2350.62575174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07440608 eV
energy without entropy = -411.04487885 energy(sigma->0) = -411.06456367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11426
total energy-change (2. order) :-0.9048701E+00 (-0.1482935E-01)
number of electron 674.0000010 magnetization 22.1031814
augmentation part 200.0079228 magnetization 17.5354640
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.012813 electrons x Angstroem
Tr[quadrupol] -14344.629135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.453408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57744E+00 rms(broyden)= 0.57744E+00
rms(prec ) = 0.61420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9407
7.0914 2.0986 1.5790 1.5790 0.9404 0.9404 0.4059 0.6483 0.6483 0.6799
0.5414 0.5414 0.1116 0.2767 0.2767 0.3180 0.2570 0.2333 0.2008 0.2097
0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.19891398
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403988.76482224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.58003917
PAW double counting = 61481.31307786 -59857.25394875
entropy T*S EENTRO = -0.02531344
eigenvalues EBANDS = -2358.95832724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.97927614 eV
energy without entropy = -411.95396270 energy(sigma->0) = -411.97083832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10192
total energy-change (2. order) :-0.1358620E+00 (-0.1635778E-02)
number of electron 674.0000010 magnetization 24.6380674
augmentation part 200.0132013 magnetization 19.6340190
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.009248 electrons x Angstroem
Tr[quadrupol] -14344.657262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.327250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55684E+00 rms(broyden)= 0.55684E+00
rms(prec ) = 0.59112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9611
6.9585 2.0984 1.5276 1.5323 1.5323 0.9256 0.9256 0.7179 0.6114 0.6114
0.6398 0.6398 0.1116 0.3641 0.2764 0.2764 0.3122 0.2552 0.2363 0.2009
0.2103 0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32507447
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403991.99518302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.46100027
PAW double counting = 61483.74040616 -59859.56174341
entropy T*S EENTRO = -0.02866671
eigenvalues EBANDS = -2355.98713039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.11513811 eV
energy without entropy = -412.08647141 energy(sigma->0) = -412.10558255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11469
total energy-change (2. order) : 0.3463994E+00 (-0.7510934E-02)
number of electron 674.0000010 magnetization 27.2429861
augmentation part 200.0139998 magnetization 20.6893658
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.002742 electrons x Angstroem
Tr[quadrupol] -14344.808555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.088851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49954E+00 rms(broyden)= 0.49954E+00
rms(prec ) = 0.52401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0054
6.7798 3.1107 2.0748 1.5071 1.5071 0.9676 0.9676 0.6712 0.6712 0.6802
0.6802 0.6596 0.4652 0.1116 0.2765 0.2765 0.3407 0.2974 0.2555 0.2351
0.2009 0.2101 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74117782
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -404001.49834701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.91456688
PAW double counting = 61503.05294993 -59878.80251694
entropy T*S EENTRO = -0.02714079
eigenvalues EBANDS = -2347.08053308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.76873867 eV
energy without entropy = -411.74159787 energy(sigma->0) = -411.75969174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11284
total energy-change (2. order) : 0.7073775E-02 (-0.5571462E-02)
number of electron 674.0000010 magnetization 32.2017576
augmentation part 200.0203848 magnetization 24.2833481
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.004291 electrons x Angstroem
Tr[quadrupol] -14344.896142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.139051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49380E+00 rms(broyden)= 0.49380E+00
rms(prec ) = 0.51768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0660
6.5789 5.2688 2.0358 1.4922 1.4922 1.0625 1.0625 0.7506 0.7506 0.6640
0.6640 0.5878 0.5576 0.1116 0.3616 0.2765 0.2765 0.3078 0.2558 0.2356
0.2104 0.2015 0.2015 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79137806
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -404006.12033949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.08129688
PAW double counting = 61531.83483990 -59907.89428853
entropy T*S EENTRO = -0.01648308
eigenvalues EBANDS = -2342.36917315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.76166489 eV
energy without entropy = -411.74518181 energy(sigma->0) = -411.75617053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12920
total energy-change (2. order) : 0.2986809E+00 (-0.1363316E-01)
number of electron 674.0000010 magnetization 31.5632014
augmentation part 200.0261636 magnetization 21.9441144
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.003104 electrons x Angstroem
Tr[quadrupol] -14345.017025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.091312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59476E+00 rms(broyden)= 0.59475E+00
rms(prec ) = 0.61046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0084
6.7202 4.5717 2.0397 1.4857 1.4857 1.0590 1.0590 0.7547 0.7547 0.6691
0.6691 0.5959 0.5639 0.1116 0.3596 0.2765 0.2765 0.3071 0.2556 0.2357
0.2104 0.2010 0.2010 0.1785 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74363901
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -404010.66100161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.73846528
PAW double counting = 61589.85032861 -59966.70215339
entropy T*S EENTRO = -0.00912419
eigenvalues EBANDS = -2337.35424225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46298403 eV
energy without entropy = -411.45385983 energy(sigma->0) = -411.45994263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10086
total energy-change (2. order) :-0.1376237E+00 (-0.5234767E-03)
number of electron 674.0000010 magnetization 20.6506874
augmentation part 200.0249166 magnetization 11.1976060
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.004866 electrons x Angstroem
Tr[quadrupol] -14344.992449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.143160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57676E+00 rms(broyden)= 0.57676E+00
rms(prec ) = 0.59287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0254
8.2398 2.0376 2.0376 2.0343 1.5201 1.5201 1.1175 1.1175 0.8129 0.8129
0.6606 0.6606 0.5841 0.5841 0.1116 0.3762 0.2765 0.2765 0.3207 0.2905
0.2543 0.2357 0.2102 0.2009 0.1786 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79548596
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -404009.40070407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.56278686
PAW double counting = 61582.74463089 -59959.52143269
entropy T*S EENTRO = -0.00887217
eigenvalues EBANDS = -2338.70360698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.60060768 eV
energy without entropy = -411.59173551 energy(sigma->0) = -411.59765029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16288
total energy-change (2. order) :-0.1168150E+01 (-0.6270843E-01)
number of electron 674.0000010 magnetization 10.1691063
augmentation part 200.0406390 magnetization 5.1283892
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.033800 electrons x Angstroem
Tr[quadrupol] -14344.244955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.095162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52998E+00 rms(broyden)= 0.52995E+00
rms(prec ) = 0.53636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2384
13.5463 2.3467 2.3467 2.1051 1.5400 1.5400 1.2393 1.2393 0.7819 0.7819
0.6698 0.6698 0.6187 0.6187 0.5243 0.1116 0.3562 0.2765 0.2765 0.3111
0.2648 0.2574 0.2352 0.2101 0.2009 0.1785 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74745529
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403967.04245742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89282053
PAW double counting = 61475.78100824 -59852.50955174
entropy T*S EENTRO = -0.03111109
eigenvalues EBANDS = -2381.53802605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.76875773 eV
energy without entropy = -412.73764664 energy(sigma->0) = -412.75838737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16388
total energy-change (2. order) :-0.8632482E-01 (-0.4156861E-01)
number of electron 674.0000010 magnetization 4.8501205
augmentation part 200.0862244 magnetization 3.4252927
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.077985 electrons x Angstroem
Tr[quadrupol] -14343.227164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 1.596127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44524E+00 rms(broyden)= 0.44521E+00
rms(prec ) = 0.45364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
16.0489 2.3070 2.3070 2.1372 1.5834 1.5834 1.2157 1.2157 0.7471 0.7471
0.6443 0.6443 0.6568 0.6568 0.5350 0.1116 0.3537 0.2765 0.2765 0.3140
0.2707 0.2707 0.2345 0.2345 0.2104 0.2009 0.1786 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.24827613
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403920.81809800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.50141747
PAW double counting = 61386.38547895 -59763.38296711
entropy T*S EENTRO = 0.01545689
eigenvalues EBANDS = -2427.73575139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.85508254 eV
energy without entropy = -412.87053943 energy(sigma->0) = -412.86023484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14524
total energy-change (2. order) :-0.1065752E+01 (-0.1079359E-01)
number of electron 674.0000010 magnetization 5.0056806
augmentation part 200.1190033 magnetization 4.2401664
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.092182 electrons x Angstroem
Tr[quadrupol] -14342.787698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction 1.336621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30042E+00 rms(broyden)= 0.30041E+00
rms(prec ) = 0.30823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2456
15.9060 2.3075 2.3075 2.1289 1.5897 1.5897 1.2112 1.2112 0.7390 0.7390
0.6332 0.6332 0.6564 0.6564 0.5333 0.3503 0.1116 0.3118 0.2765 0.2765
0.2613 0.2613 0.2084 0.2084 0.2342 0.2100 0.2009 0.1784 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.98869905
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403899.31041601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.33187303
PAW double counting = 61349.55623073 -59726.56253410
entropy T*S EENTRO = 0.00629742
eigenvalues EBANDS = -2448.86208954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.92083491 eV
energy without entropy = -413.92713233 energy(sigma->0) = -413.92293405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10425
total energy-change (2. order) :-0.1115618E+00 (-0.3735264E-03)
number of electron 674.0000010 magnetization 6.0431180
augmentation part 200.1188891 magnetization 5.2756838
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.091006 electrons x Angstroem
Tr[quadrupol] -14342.752826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000242 eV
added-field ion interaction 1.048044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27550E+00 rms(broyden)= 0.27550E+00
rms(prec ) = 0.28153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
15.7613 2.3622 2.3622 2.0697 1.6027 1.6027 1.2283 1.2283 0.7074 0.7074
0.6060 0.6060 0.6366 0.6366 0.6594 0.6594 0.5271 0.1116 0.3559 0.2765
0.2765 0.3094 0.2665 0.2576 0.2351 0.2099 0.2008 0.2046 0.1785 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.70012882
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403898.09676967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21213264
PAW double counting = 61358.73460489 -59735.78970268
entropy T*S EENTRO = 0.00614592
eigenvalues EBANDS = -2449.73004119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03239675 eV
energy without entropy = -414.03854267 energy(sigma->0) = -414.03444539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11106
total energy-change (2. order) :-0.2323428E+00 (-0.9953595E-03)
number of electron 674.0000010 magnetization 4.3424947
augmentation part 200.1230503 magnetization 3.4571316
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.090506 electrons x Angstroem
Tr[quadrupol] -14342.657238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000240 eV
added-field ion interaction 0.772245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26480E+00 rms(broyden)= 0.26479E+00
rms(prec ) = 0.27310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3386
18.9106 2.3365 2.3365 1.8715 1.8715 1.7566 1.3116 1.3116 0.9550 0.9550
0.6840 0.6840 0.6612 0.6612 0.6471 0.6471 0.5412 0.1116 0.3653 0.2765
0.2765 0.3260 0.3045 0.2594 0.2507 0.2356 0.2102 0.2009 0.1879 0.1786
0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42433233
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403895.53258916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.94008597
PAW double counting = 61392.55145259 -59769.89823705
entropy T*S EENTRO = 0.00931446
eigenvalues EBANDS = -2451.69020317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.26473952 eV
energy without entropy = -414.27405398 energy(sigma->0) = -414.26784434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14256
total energy-change (2. order) :-0.6525957E+00 (-0.4824463E-02)
number of electron 674.0000010 magnetization 1.9273077
augmentation part 200.1864677 magnetization 1.3854083
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.122178 electrons x Angstroem
Tr[quadrupol] -14342.136100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000437 eV
added-field ion interaction 5.781432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15543E+00 rms(broyden)= 0.15543E+00
rms(prec ) = 0.16214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3958
21.2407 2.1137 2.1137 2.1479 2.1479 1.6119 1.4100 1.4100 1.0050 1.0050
0.7377 0.7377 0.6531 0.6531 0.6331 0.6331 0.6262 0.4775 0.1116 0.3596
0.2765 0.2765 0.3111 0.2873 0.2532 0.2522 0.2354 0.2102 0.2009 0.1882
0.1785 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.43332268
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403865.74746835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98515286
PAW double counting = 61453.55245460 -59831.96467365
entropy T*S EENTRO = 0.00333171
eigenvalues EBANDS = -2485.11055958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91733521 eV
energy without entropy = -414.92066692 energy(sigma->0) = -414.91844578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13464
total energy-change (2. order) :-0.5288038E+00 (-0.3077501E-02)
number of electron 674.0000010 magnetization 1.1670282
augmentation part 200.2178322 magnetization 1.0907417
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.133088 electrons x Angstroem
Tr[quadrupol] -14341.381434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000518 eV
added-field ion interaction 3.121019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10815E+00 rms(broyden)= 0.10815E+00
rms(prec ) = 0.11413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3930
21.7455 2.0743 2.0743 2.2468 2.2468 1.6251 1.4520 1.4520 1.0567 1.0567
0.7936 0.7936 0.6567 0.6567 0.6943 0.6190 0.6190 0.4639 0.1116 0.2765
0.2765 0.3470 0.3470 0.3146 0.2817 0.2575 0.2485 0.2357 0.2102 0.2009
0.1881 0.1785 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.77282748
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403844.14384294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31635063
PAW double counting = 61455.34832718 -59834.02627955
entropy T*S EENTRO = -0.00135902
eigenvalues EBANDS = -2503.64326730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44613898 eV
energy without entropy = -415.44477997 energy(sigma->0) = -415.44568598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12190
total energy-change (2. order) :-0.5031469E+00 (-0.1818703E-02)
number of electron 674.0000010 magnetization 1.2403903
augmentation part 200.2206791 magnetization 1.3041039
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.166227 electrons x Angstroem
Tr[quadrupol] -14341.164811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000808 eV
added-field ion interaction 8.361766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82725E-01 rms(broyden)= 0.82723E-01
rms(prec ) = 0.90595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
21.8115 2.3625 2.3625 2.0446 2.0446 1.5159 1.5159 1.5512 1.1244 1.1244
0.8427 0.8427 0.6601 0.6601 0.7166 0.6109 0.6109 0.5420 0.5420 0.1116
0.3674 0.2765 0.2765 0.3352 0.3051 0.2711 0.2537 0.2355 0.2474 0.2102
0.2009 0.1881 0.1785 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.01328509
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403828.88189047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77025173
PAW double counting = 61458.98513084 -59837.66471293
entropy T*S EENTRO = -0.00116162
eigenvalues EBANDS = -2524.10129306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94928588 eV
energy without entropy = -415.94812426 energy(sigma->0) = -415.94889867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11844
total energy-change (2. order) :-0.2879153E+00 (-0.1495904E-02)
number of electron 674.0000010 magnetization 1.3279740
augmentation part 200.2173336 magnetization 1.3600267
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.182563 electrons x Angstroem
Tr[quadrupol] -14340.905360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000975 eV
added-field ion interaction 11.362364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91113E-01 rms(broyden)= 0.91111E-01
rms(prec ) = 0.10330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3741
22.0368 2.5648 2.5648 2.0310 2.0310 1.4194 1.4194 1.3470 1.3470 1.1116
0.8949 0.8949 0.6940 0.6940 0.7470 0.6542 0.6542 0.5593 0.5593 0.1116
0.3571 0.3571 0.2765 0.2765 0.3089 0.2789 0.2539 0.2484 0.2355 0.2009
0.2102 0.2178 0.1881 0.1785 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.01371599
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403817.93008491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47778862
PAW double counting = 61466.64204608 -59845.27981168
entropy T*S EENTRO = -0.00143178
eigenvalues EBANDS = -2538.09052797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23720113 eV
energy without entropy = -416.23576935 energy(sigma->0) = -416.23672387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12079
total energy-change (2. order) : 0.4241534E-02 (-0.1660885E-02)
number of electron 674.0000010 magnetization 1.1635924
augmentation part 200.2172773 magnetization 1.1606823
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.187647 electrons x Angstroem
Tr[quadrupol] -14340.436753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001030 eV
added-field ion interaction 12.238624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82220E-01 rms(broyden)= 0.82218E-01
rms(prec ) = 0.88236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3693
22.3876 2.5845 2.5845 2.0310 2.0310 1.6805 1.6805 1.3453 1.3453 0.9394
0.9394 0.9004 0.7359 0.7359 0.6506 0.6506 0.6929 0.5550 0.5550 0.4692
0.1116 0.3742 0.2765 0.2765 0.3259 0.3046 0.2733 0.2551 0.2476 0.2355
0.2102 0.2009 0.1881 0.1785 0.1681 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.88992084
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403803.44356026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45603530
PAW double counting = 61478.10422179 -59856.73799206
entropy T*S EENTRO = -0.00153515
eigenvalues EBANDS = -2553.43115458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23295960 eV
energy without entropy = -416.23142444 energy(sigma->0) = -416.23244788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11367
total energy-change (2. order) : 0.2147351E-01 (-0.8501431E-03)
number of electron 674.0000010 magnetization 0.8953204
augmentation part 200.2188738 magnetization 0.8999981
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.186644 electrons x Angstroem
Tr[quadrupol] -14340.028362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001019 eV
added-field ion interaction 11.616357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67552E-01 rms(broyden)= 0.67551E-01
rms(prec ) = 0.69649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3709
22.7140 2.5111 2.4475 2.4475 2.0385 2.0385 1.5049 1.3509 1.3509 0.9870
0.9870 0.9578 0.7898 0.7898 0.6526 0.6526 0.6553 0.6046 0.6046 0.5081
0.1116 0.3832 0.3531 0.2765 0.2765 0.3136 0.2965 0.2693 0.2542 0.2355
0.2467 0.2102 0.2009 0.1881 0.1785 0.1682 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.26766538
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403792.33683867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46076455
PAW double counting = 61476.89675340 -59855.45738303
entropy T*S EENTRO = -0.00147823
eigenvalues EBANDS = -2563.97207402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21148609 eV
energy without entropy = -416.21000786 energy(sigma->0) = -416.21099335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11336
total energy-change (2. order) :-0.1172697E+00 (-0.6818688E-03)
number of electron 674.0000010 magnetization 0.7304084
augmentation part 200.2191987 magnetization 0.7495018
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.184327 electrons x Angstroem
Tr[quadrupol] -14339.686170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000994 eV
added-field ion interaction 10.922164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56758E-01 rms(broyden)= 0.56757E-01
rms(prec ) = 0.60231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
22.8827 2.9823 2.5575 2.5575 2.0534 2.0534 1.4143 1.4143 1.4504 1.0570
1.0570 0.8339 0.8339 0.8478 0.6657 0.6657 0.6396 0.6396 0.5955 0.5955
0.4904 0.1116 0.3686 0.2765 0.2765 0.3418 0.3096 0.2856 0.2625 0.2536
0.2355 0.2465 0.2102 0.2009 0.1881 0.1785 0.1682 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.57349727
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403782.83064048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34395928
PAW double counting = 61463.74603932 -59842.12430652
entropy T*S EENTRO = -0.00099631
eigenvalues EBANDS = -2572.96741285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32875578 eV
energy without entropy = -416.32775947 energy(sigma->0) = -416.32842368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12055
total energy-change (2. order) :-0.1179698E+00 (-0.1054331E-02)
number of electron 674.0000010 magnetization 0.6048562
augmentation part 200.2174345 magnetization 0.6115362
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.178106 electrons x Angstroem
Tr[quadrupol] -14339.278731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000928 eV
added-field ion interaction 10.553566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53102E-01 rms(broyden)= 0.53102E-01
rms(prec ) = 0.57741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
22.9560 4.3864 2.0559 2.0559 2.2629 2.2629 1.7101 1.4525 1.4525 1.1864
1.1864 0.8622 0.8622 0.7138 0.7138 0.6948 0.6948 0.6874 0.6338 0.6338
0.5005 0.1116 0.3918 0.3607 0.2765 0.2765 0.3220 0.3039 0.2761 0.2355
0.2534 0.2534 0.2466 0.2102 0.2009 0.1881 0.1785 0.1682 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.20496490
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403771.07907596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22413866
PAW double counting = 61456.04709381 -59834.25717256
entropy T*S EENTRO = -0.00029639
eigenvalues EBANDS = -2584.51748255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44672557 eV
energy without entropy = -416.44642918 energy(sigma->0) = -416.44662677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12305
total energy-change (2. order) :-0.1024896E+00 (-0.1148508E-02)
number of electron 674.0000010 magnetization 0.5010804
augmentation part 200.2156723 magnetization 0.4844525
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.162419 electrons x Angstroem
Tr[quadrupol] -14338.706737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000772 eV
added-field ion interaction 8.654850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41035E-01 rms(broyden)= 0.41034E-01
rms(prec ) = 0.46581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4209
23.0580 5.6898 2.3387 2.3387 2.0436 2.0436 2.0123 1.3663 1.3663 1.2094
1.2094 0.9354 0.9354 0.7997 0.7997 0.6666 0.6666 0.7253 0.6227 0.6227
0.5057 0.5057 0.1116 0.3676 0.3570 0.2765 0.2765 0.3110 0.3011 0.2757
0.2009 0.2102 0.2355 0.2551 0.2474 0.2474 0.1881 0.1785 0.1682 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.30640492
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403756.30686494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09535103
PAW double counting = 61459.47455724 -59837.61578400
entropy T*S EENTRO = -0.00049342
eigenvalues EBANDS = -2597.43349048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54921512 eV
energy without entropy = -416.54872170 energy(sigma->0) = -416.54905065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11399
total energy-change (2. order) :-0.1138059E+00 (-0.4150549E-03)
number of electron 674.0000010 magnetization 0.3491082
augmentation part 200.2144472 magnetization 0.3155703
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.152258 electrons x Angstroem
Tr[quadrupol] -14338.473896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000678 eV
added-field ion interaction 7.659111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31906E-01 rms(broyden)= 0.31905E-01
rms(prec ) = 0.37031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4327
23.2027 6.5816 2.4967 2.4967 2.0411 2.0411 2.0664 1.3716 1.3716 1.1889
1.1889 0.9698 0.9698 0.8115 0.8115 0.7433 0.6668 0.6668 0.6212 0.6212
0.5158 0.5158 0.1116 0.3983 0.3835 0.3503 0.2765 0.2765 0.3119 0.3006
0.2739 0.2544 0.2355 0.2488 0.2452 0.2102 0.2009 0.1881 0.1785 0.1682
0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.31076006
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403749.92364646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95889302
PAW double counting = 61460.63433299 -59838.77353628
entropy T*S EENTRO = -0.00057078
eigenvalues EBANDS = -2602.80035812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66302105 eV
energy without entropy = -416.66245026 energy(sigma->0) = -416.66283079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10883
total energy-change (2. order) :-0.7578187E-01 (-0.1715109E-03)
number of electron 674.0000010 magnetization 0.1371963
augmentation part 200.2152546 magnetization 0.1099635
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.143257 electrons x Angstroem
Tr[quadrupol] -14338.370546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000600 eV
added-field ion interaction 6.778875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23344E-01 rms(broyden)= 0.23343E-01
rms(prec ) = 0.27128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
23.2806 8.1208 2.6212 2.6212 2.0419 2.0419 2.0389 1.3913 1.3913 1.4077
1.4077 0.9932 0.9932 0.8222 0.8222 0.6723 0.6723 0.7165 0.7165 0.6622
0.6468 0.6468 0.4872 0.1116 0.3922 0.3612 0.2765 0.2765 0.3268 0.3061
0.2947 0.2715 0.2009 0.2102 0.2355 0.2549 0.2473 0.2457 0.1881 0.1785
0.1682 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.43060173
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403747.41040712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86701518
PAW double counting = 61461.81120284 -59839.98095066
entropy T*S EENTRO = -0.00081498
eigenvalues EBANDS = -2604.38655444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73880292 eV
energy without entropy = -416.73798794 energy(sigma->0) = -416.73853126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11201
total energy-change (2. order) :-0.1025373E+00 (-0.1703826E-03)
number of electron 674.0000010 magnetization -0.0040912
augmentation part 200.2157617 magnetization -0.0115279
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.128797 electrons x Angstroem
Tr[quadrupol] -14338.304073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000485 eV
added-field ion interaction 5.710357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16081E-01 rms(broyden)= 0.16080E-01
rms(prec ) = 0.19289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5057
23.3670 9.7988 2.6599 2.6599 2.0418 2.0418 1.9397 1.9397 1.3936 1.3936
1.3484 1.0048 1.0048 0.8287 0.8287 0.7874 0.7874 0.6691 0.6691 0.6343
0.6343 0.6225 0.4963 0.4963 0.1116 0.3790 0.3624 0.2765 0.2765 0.3235
0.3048 0.2948 0.2714 0.2009 0.2102 0.2355 0.2547 0.2479 0.2453 0.1881
0.1785 0.1682 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.36219867
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403746.69975463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76274674
PAW double counting = 61465.09172499 -59843.30808800
entropy T*S EENTRO = -0.00099325
eigenvalues EBANDS = -2603.98027924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84134020 eV
energy without entropy = -416.84034695 energy(sigma->0) = -416.84100911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10871
total energy-change (2. order) :-0.6796526E-01 (-0.8215881E-04)
number of electron 674.0000010 magnetization -0.0539839
augmentation part 200.2175430 magnetization -0.0433568
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.119364 electrons x Angstroem
Tr[quadrupol] -14338.260566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction 4.936020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97407E-02 rms(broyden)= 0.97403E-02
rms(prec ) = 0.10957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
23.3922 10.7395 2.6370 2.6370 2.0423 2.0423 2.0766 2.0766 1.3950 1.3950
1.2489 1.0056 1.0056 0.8769 0.8769 0.8211 0.8211 0.6690 0.6690 0.6388
0.6388 0.6291 0.6291 0.5017 0.1116 0.3916 0.3632 0.2765 0.2765 0.3394
0.3204 0.3051 0.2918 0.2708 0.2548 0.2355 0.2479 0.2451 0.2102 0.2009
0.1881 0.1785 0.1682 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.58793071
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403746.26435762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69794163
PAW double counting = 61465.74955562 -59843.97968359
entropy T*S EENTRO = -0.00099167
eigenvalues EBANDS = -2603.63080507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90930546 eV
energy without entropy = -416.90831379 energy(sigma->0) = -416.90897490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10396
total energy-change (2. order) :-0.1475631E-01 (-0.2631643E-04)
number of electron 674.0000010 magnetization -0.0486589
augmentation part 200.2190005 magnetization -0.0298528
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.113739 electrons x Angstroem
Tr[quadrupol] -14338.251463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction 4.364045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85861E-02 rms(broyden)= 0.85859E-02
rms(prec ) = 0.90250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
23.5314 10.9022 2.6454 1.8063 1.8063 1.9828 1.6611 1.6611 1.2917 1.2917
1.0025 0.9363 0.9363 0.7892 0.7892 0.6216 0.6216 0.5252 0.5252 0.5736
0.4472 0.3929 0.3616 0.1662 0.1680 0.1782 0.1874 0.1980 0.1980 0.2096
0.3310 0.3085 0.3085 0.2960 0.2893 0.2703 0.2393 0.2472 0.2472 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.01599395
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403746.54234899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68661744
PAW double counting = 61465.02176342 -59843.25671112
entropy T*S EENTRO = -0.00086848
eigenvalues EBANDS = -2602.77961251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92406177 eV
energy without entropy = -416.92319329 energy(sigma->0) = -416.92377228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9577
total energy-change (2. order) :-0.1086555E-02 (-0.9928385E-05)
number of electron 674.0000010 magnetization -0.0134728
augmentation part 200.2198311 magnetization 0.0061161
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.110000 electrons x Angstroem
Tr[quadrupol] -14338.274781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000354 eV
added-field ion interaction 4.220562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65221E-02 rms(broyden)= 0.65219E-02
rms(prec ) = 0.69800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5264
23.3578 11.2946 2.5696 2.4215 1.7973 1.7973 1.7209 1.7209 1.3201 1.3201
1.3010 0.8968 0.8968 0.7901 0.7901 0.6247 0.5892 0.5892 0.5235 0.5235
0.4849 0.4257 0.3848 0.3616 0.1663 0.1680 0.1783 0.1876 0.2010 0.2010
0.3091 0.3091 0.3189 0.2093 0.3008 0.2774 0.2675 0.2400 0.2519 0.2480
0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.87253544
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403747.38269787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68755161
PAW double counting = 61465.50291457 -59843.76016119
entropy T*S EENTRO = -0.00089532
eigenvalues EBANDS = -2601.77550009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92514832 eV
energy without entropy = -416.92425300 energy(sigma->0) = -416.92484988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9238
total energy-change (2. order) :-0.3197663E-02 (-0.8898078E-05)
number of electron 674.0000010 magnetization 0.0157110
augmentation part 200.2190570 magnetization 0.0262185
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.104415 electrons x Angstroem
Tr[quadrupol] -14338.287804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000319 eV
added-field ion interaction 3.694749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46125E-02 rms(broyden)= 0.46123E-02
rms(prec ) = 0.56687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
23.2242 11.6613 2.7235 1.8057 1.8057 2.2818 1.7915 1.7915 1.4239 1.4239
1.0659 0.9807 0.9807 0.8289 0.8289 0.6856 0.6201 0.6201 0.5233 0.5233
0.5899 0.4860 0.3951 0.3605 0.3458 0.1663 0.1680 0.1784 0.1875 0.2004
0.2004 0.2093 0.3211 0.3064 0.3064 0.2979 0.2708 0.2408 0.2580 0.2470
0.2470 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.34675767
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403748.56750179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69036408
PAW double counting = 61465.42655097 -59843.69347974
entropy T*S EENTRO = -0.00095197
eigenvalues EBANDS = -2600.06118972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92834599 eV
energy without entropy = -416.92739401 energy(sigma->0) = -416.92802866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8497
total energy-change (2. order) :-0.2263137E-02 (-0.5317112E-05)
number of electron 674.0000010 magnetization 0.0174566
augmentation part 200.2178594 magnetization 0.0185711
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.100801 electrons x Angstroem
Tr[quadrupol] -14338.311276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000297 eV
added-field ion interaction 3.566859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31612E-02 rms(broyden)= 0.31610E-02
rms(prec ) = 0.39971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5102
23.2163 11.8721 2.8005 1.8035 1.8035 2.1819 1.7703 1.7703 1.6667 1.2320
1.2320 1.0823 1.0823 0.8206 0.8206 0.8308 0.6296 0.6140 0.6140 0.5301
0.5301 0.5097 0.4191 0.3926 0.3613 0.1661 0.1680 0.1783 0.1871 0.1962
0.1962 0.2096 0.3283 0.3112 0.3038 0.3038 0.2978 0.2701 0.2403 0.2533
0.2498 0.2470 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.21888910
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403749.62213663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69478425
PAW double counting = 61464.45687248 -59842.72135866
entropy T*S EENTRO = -0.00096821
eigenvalues EBANDS = -2598.88779597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93060912 eV
energy without entropy = -416.92964091 energy(sigma->0) = -416.93028639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7910
total energy-change (2. order) :-0.1933406E-02 (-0.3516624E-05)
number of electron 674.0000010 magnetization 0.0080552
augmentation part 200.2172610 magnetization 0.0065342
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.097052 electrons x Angstroem
Tr[quadrupol] -14338.317950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000276 eV
added-field ion interaction 3.144649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24090E-02 rms(broyden)= 0.24088E-02
rms(prec ) = 0.29443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
23.2547 11.9577 2.9526 2.7334 1.8095 1.8095 1.9256 1.7862 1.7862 1.3417
1.3417 1.0035 1.0035 0.8294 0.8294 0.7601 0.7601 0.5222 0.5222 0.5994
0.5994 0.6079 0.4812 0.3926 0.3671 0.3633 0.1662 0.1680 0.1783 0.1874
0.1978 0.1978 0.2095 0.3203 0.3072 0.3072 0.2994 0.2906 0.2703 0.2407
0.2456 0.2489 0.2477 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.79670081
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403750.52260061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69774001
PAW double counting = 61463.35311738 -59841.61634996
entropy T*S EENTRO = -0.00097213
eigenvalues EBANDS = -2597.57128255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93254253 eV
energy without entropy = -416.93157040 energy(sigma->0) = -416.93221848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7124
total energy-change (2. order) :-0.1228829E-02 (-0.1768423E-05)
number of electron 674.0000010 magnetization 0.0047188
augmentation part 200.2171978 magnetization 0.0049635
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.094137 electrons x Angstroem
Tr[quadrupol] -14338.319301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000259 eV
added-field ion interaction 2.769321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20638E-02 rms(broyden)= 0.20635E-02
rms(prec ) = 0.25320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3662
15.6900 11.9865 2.5215 2.5215 1.6094 1.6094 1.9019 1.6628 1.6628 1.0951
0.9302 0.9302 0.7697 0.7697 0.7971 0.7255 0.5579 0.5579 0.4787 0.4787
0.4545 0.3954 0.3954 0.1549 0.1673 0.1688 0.1786 0.1885 0.3503 0.3279
0.2119 0.3079 0.2342 0.2935 0.2825 0.2748 0.2634 0.2469 0.2469 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.42138843
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403751.18618876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69886326
PAW double counting = 61462.72181679 -59840.98705069
entropy T*S EENTRO = -0.00097757
eigenvalues EBANDS = -2596.53272735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93377136 eV
energy without entropy = -416.93279379 energy(sigma->0) = -416.93344550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6725
total energy-change (2. order) :-0.7203031E-03 (-0.1176404E-05)
number of electron 674.0000010 magnetization -0.0032511
augmentation part 200.2168027 magnetization -0.0019777
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.091941 electrons x Angstroem
Tr[quadrupol] -14338.319566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000247 eV
added-field ion interaction 2.430410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12098E-02 rms(broyden)= 0.12093E-02
rms(prec ) = 0.14137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
15.8833 12.0251 2.9501 2.6198 1.6262 1.6262 1.9354 1.7002 1.7002 1.0940
0.9415 0.9415 0.7675 0.7675 0.7685 0.7685 0.6394 0.5566 0.5566 0.4830
0.4830 0.4011 0.4011 0.3816 0.1550 0.1673 0.1688 0.1787 0.1886 0.2119
0.3321 0.3222 0.3074 0.2328 0.2915 0.2634 0.2768 0.2747 0.2467 0.2467
0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.08249020
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403751.85296917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70142413
PAW double counting = 61462.42459850 -59840.68800164
entropy T*S EENTRO = -0.00096774
eigenvalues EBANDS = -2595.53217046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93449166 eV
energy without entropy = -416.93352392 energy(sigma->0) = -416.93416908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6517
total energy-change (2. order) :-0.7118125E-03 (-0.6175602E-06)
number of electron 674.0000010 magnetization -0.0198388
augmentation part 200.2166887 magnetization -0.0174966
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.090506 electrons x Angstroem
Tr[quadrupol] -14338.284860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000240 eV
added-field ion interaction 1.582361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99840E-03 rms(broyden)= 0.99785E-03
rms(prec ) = 0.11367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
15.6778 12.0470 3.0486 2.6226 2.1486 1.6645 1.6645 1.5513 1.5513 1.4170
0.9359 0.9359 0.9063 0.9063 0.7735 0.7735 0.6990 0.5477 0.5477 0.4903
0.4903 0.4276 0.4276 0.3812 0.1582 0.1669 0.1704 0.1779 0.1889 0.3538
0.3337 0.2122 0.2285 0.3094 0.3053 0.2849 0.2621 0.2760 0.2719 0.2469
0.2469 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23444864
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403752.20415411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70216196
PAW double counting = 61462.06601010 -59840.32906144
entropy T*S EENTRO = -0.00097256
eigenvalues EBANDS = -2594.33474060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93520347 eV
energy without entropy = -416.93423092 energy(sigma->0) = -416.93487929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6433
total energy-change (2. order) :-0.5662855E-03 (-0.3666209E-06)
number of electron 674.0000010 magnetization -0.0185000
augmentation part 200.2167516 magnetization -0.0128999
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.089935 electrons x Angstroem
Tr[quadrupol] -14338.257362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 1.035700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12945E-02 rms(broyden)= 0.12941E-02
rms(prec ) = 0.13546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3601
15.8082 12.1058 3.2382 2.6293 2.2322 1.6350 1.6350 1.7138 1.7138 1.4145
0.9710 0.9710 1.0389 0.7649 0.7649 0.8556 0.7204 0.5776 0.5776 0.5564
0.4814 0.4814 0.4116 0.4116 0.3809 0.1583 0.1669 0.1704 0.1780 0.1889
0.3384 0.3282 0.2109 0.3071 0.3020 0.2248 0.2791 0.2754 0.2672 0.2582
0.2468 0.2468 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.68779050
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403752.31620320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70194257
PAW double counting = 61462.00591966 -59840.26910395
entropy T*S EENTRO = -0.00096457
eigenvalues EBANDS = -2593.67625530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93576976 eV
energy without entropy = -416.93480519 energy(sigma->0) = -416.93544824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5015
total energy-change (2. order) :-0.2739288E-03 (-0.2459629E-06)
number of electron 674.0000010 magnetization -0.0151055
augmentation part 200.2167568 magnetization -0.0098684
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.087837 electrons x Angstroem
Tr[quadrupol] -14338.430213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000226 eV
added-field ion interaction 4.418507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18149E-02 rms(broyden)= 0.18146E-02
rms(prec ) = 0.24389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
15.8164 12.1140 3.6006 2.6088 1.6200 1.6200 2.2019 1.8721 1.8721 0.9552
0.9552 1.2254 1.1322 0.7842 0.7842 0.8617 0.7815 0.6519 0.5646 0.5646
0.4816 0.4816 0.0586 0.5091 0.4200 0.3709 0.3709 0.1666 0.1683 0.1781
0.1884 0.3381 0.3244 0.2102 0.2243 0.3073 0.2973 0.2797 0.2751 0.2671
0.2575 0.2482 0.2452 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.07060881
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403752.44330050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70216372
PAW double counting = 61462.07212187 -59840.33596899
entropy T*S EENTRO = -0.00096666
eigenvalues EBANDS = -2596.93180647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93604369 eV
energy without entropy = -416.93507703 energy(sigma->0) = -416.93572147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4410
total energy-change (2. order) :-0.1211009E-03 (-0.1477576E-06)
number of electron 674.0000010 magnetization -0.0205453
augmentation part 200.2167385 magnetization -0.0163195
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.086516 electrons x Angstroem
Tr[quadrupol] -14338.509413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction 5.900862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17264E-02 rms(broyden)= 0.17261E-02
rms(prec ) = 0.24594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
11.2306 11.2306 3.6037 2.6253 1.7014 1.7014 1.9582 1.8657 1.4875 0.8209
0.8209 0.9027 0.9027 0.7549 0.7549 0.6244 0.6244 0.6109 0.5736 0.5736
0.0403 0.4918 0.4047 0.3810 0.1682 0.1665 0.1777 0.1884 0.3478 0.3310
0.2244 0.3112 0.3022 0.2911 0.2703 0.2750 0.2538 0.2449 0.2467 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.55297045
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403752.53184032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70243436
PAW double counting = 61462.07288417 -59840.33704828
entropy T*S EENTRO = -0.00096740
eigenvalues EBANDS = -2598.32570229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93616479 eV
energy without entropy = -416.93519739 energy(sigma->0) = -416.93584232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4861
total energy-change (2. order) : 0.1330903E-03 (-0.1070318E-06)
number of electron 674.0000010 magnetization -0.0115538
augmentation part 200.2167278 magnetization -0.0056764
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.085594 electrons x Angstroem
Tr[quadrupol] -14338.551152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000214 eV
added-field ion interaction 6.604122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30461E-02 rms(broyden)= 0.30459E-02
rms(prec ) = 0.43496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2531
11.2088 11.2088 3.6204 2.6184 1.7309 1.7309 1.9311 1.9311 1.4946 0.8379
0.8379 0.9288 0.9288 0.7657 0.7475 0.7475 0.6008 0.6008 0.0061 0.5819
0.5819 0.4854 0.4854 0.3832 0.3832 0.1681 0.1665 0.1777 0.1884 0.3402
0.3314 0.3106 0.3018 0.2224 0.2788 0.2709 0.2558 0.2499 0.2463 0.2463
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.25623488
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403752.59723324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70267007
PAW double counting = 61461.99301370 -59840.25781405
entropy T*S EENTRO = -0.00097268
eigenvalues EBANDS = -2598.96303492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93603170 eV
energy without entropy = -416.93505902 energy(sigma->0) = -416.93570747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3605
total energy-change (2. order) :-0.7234042E-04 (-0.5335999E-07)
number of electron 674.0000010 magnetization -0.0051661
augmentation part 200.2166792 magnetization -0.0013651
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.085379 electrons x Angstroem
Tr[quadrupol] -14338.564397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000213 eV
added-field ion interaction 6.842251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27584E-02 rms(broyden)= 0.27583E-02
rms(prec ) = 0.39803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2427
11.2242 11.2242 3.6903 2.6122 1.7482 1.7482 1.9446 1.9446 1.4973 0.8369
0.8369 0.9733 0.9365 0.8697 0.7397 0.7397 0.6103 0.6103 0.0118 0.6094
0.6094 0.4932 0.4522 0.4522 0.3873 0.3873 0.1681 0.1665 0.1777 0.1884
0.3410 0.3312 0.2211 0.3108 0.3028 0.2793 0.2692 0.2577 0.2524 0.2470
0.2439 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.49436488
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403752.67598901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70303179
PAW double counting = 61462.09008581 -59840.35513798
entropy T*S EENTRO = -0.00097416
eigenvalues EBANDS = -2599.12258990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93610404 eV
energy without entropy = -416.93512988 energy(sigma->0) = -416.93577932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4597
total energy-change (2. order) :-0.1606208E-03 (-0.1544603E-06)
number of electron 674.0000010 magnetization -0.0068105
augmentation part 200.2166098 magnetization -0.0046828
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.085594 electrons x Angstroem
Tr[quadrupol] -14338.551813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000214 eV
added-field ion interaction 6.604092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16400E-02 rms(broyden)= 0.16397E-02
rms(prec ) = 0.24011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2422
11.4370 10.9805 3.7466 2.6364 1.7755 1.7755 2.2632 1.8578 1.4911 1.0499
1.0499 0.8423 0.8423 0.9122 0.9122 0.7240 0.7240 0.6053 0.6053 0.0107
0.5692 0.5692 0.5053 0.5053 0.3956 0.3717 0.3465 0.1681 0.1665 0.1770
0.1883 0.3353 0.3108 0.3026 0.2223 0.2804 0.2701 0.2434 0.2434 0.2585
0.2453 0.2475 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.25620484
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403752.79829146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70346088
PAW double counting = 61462.13947926 -59840.40462898
entropy T*S EENTRO = -0.00097015
eigenvalues EBANDS = -2598.76262357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93626466 eV
energy without entropy = -416.93529451 energy(sigma->0) = -416.93594128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3965
total energy-change (2. order) :-0.1381055E-03 (-0.9225645E-07)
number of electron 674.0000010 magnetization -0.0057400
augmentation part 200.2166494 magnetization -0.0034658
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.086217 electrons x Angstroem
Tr[quadrupol] -14338.523444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000217 eV
added-field ion interaction 6.137710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84392E-03 rms(broyden)= 0.84326E-03
rms(prec ) = 0.11863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
11.6814 10.7213 4.0203 2.6367 2.4077 1.6745 1.6745 1.8793 1.4913 1.1292
1.1292 0.8644 0.8644 0.9286 0.9286 0.0158 0.7215 0.7215 0.6078 0.6078
0.5964 0.5964 0.5057 0.5057 0.4973 0.3921 0.3921 0.1681 0.1666 0.1768
0.3432 0.3346 0.1881 0.3110 0.3027 0.2218 0.2188 0.2792 0.2719 0.2595
0.2540 0.2480 0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.78981939
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403752.81198475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70330370
PAW double counting = 61462.13806746 -59840.40299182
entropy T*S EENTRO = -0.00096859
eigenvalues EBANDS = -2598.28275267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93640277 eV
energy without entropy = -416.93543418 energy(sigma->0) = -416.93607990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4721
total energy-change (2. order) :-0.7392728E-04 (-0.1343503E-06)
number of electron 674.0000010 magnetization -0.0021178
augmentation part 200.2166652 magnetization -0.0001895
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.086640 electrons x Angstroem
Tr[quadrupol] -14338.495821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000220 eV
added-field ion interaction 5.650827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36147E-03 rms(broyden)= 0.35996E-03
rms(prec ) = 0.38199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
12.0895 4.1209 4.1209 2.3957 1.7598 1.7598 1.4542 1.1265 1.1265 1.2181
1.2181 1.0287 0.6877 0.6877 0.8039 0.0228 0.6750 0.6520 0.6520 0.5433
0.5433 0.4581 0.4215 0.4215 0.3985 0.1665 0.1682 0.1880 0.3387 0.2102
0.3109 0.3054 0.2899 0.2779 0.2343 0.2644 0.2532 0.2483 0.2483 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.30293500
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403752.84397875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70332306
PAW double counting = 61462.12318206 -59840.38794078
entropy T*S EENTRO = -0.00096515
eigenvalues EBANDS = -2597.76413665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93647669 eV
energy without entropy = -416.93551155 energy(sigma->0) = -416.93615498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.6010167E-05 (-0.3960371E-07)
number of electron 674.0000010 magnetization -0.0021178
augmentation part 200.2166652 magnetization -0.0001895
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.087020 electrons x Angstroem
Tr[quadrupol] -14338.468461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction 5.156312 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.80841770
Ewald energy TEWEN = 353895.98047121
-Hartree energ DENC = -403752.85661746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70336591
PAW double counting = 61462.10273516 -59840.36731778
entropy T*S EENTRO = -0.00096488
eigenvalues EBANDS = -2597.25720588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93648270 eV
energy without entropy = -416.93551783 energy(sigma->0) = -416.93616108
--------------------------------------------------------------------------------------------------------
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 -73.9617 2 -73.9522 3 -73.9556 4 -73.9660 5 -73.9600
6 -73.9640 7 -73.9593 8 -73.9616 9 -73.9716 10 -73.9515
11 -73.9623 12 -73.9496 13 -73.9676 14 -73.9627 15 -73.9667
16 -73.9554 17 -74.4757 18 -74.4876 19 -74.4697 20 -74.4750
21 -74.4743 22 -74.4825 23 -74.4677 24 -74.4880 25 -74.4760
26 -74.4738 27 -74.4799 28 -74.4748 29 -74.4870 30 -74.4834
31 -74.4833 32 -74.4829 33 -74.4896 34 -74.4730 35 -74.5011
36 -74.4793 37 -74.4745 38 -74.4672 39 -74.4773 40 -74.4792
41 -74.4717 42 -74.4711 43 -74.4759 44 -74.4683 45 -74.4605
46 -74.4759 47 -74.5051 48 -74.4677 49 -73.9611 50 -73.9512
51 -73.9956 52 -73.9667 53 -74.0388 54 -73.9285 55 -73.9722
56 -73.9635 57 -73.9627 58 -73.9579 59 -73.9586 60 -73.9672
61 -73.9672 62 -73.9897 63 -73.9404 64 -73.9677 65 -40.4637
66 -40.1109 67 -39.6637 68 -40.1991 69 -76.7281 70 -76.4325
71 -76.6684 72 -75.8720 73 -94.9156
E-fermi : -0.3108 XC(G=0): -5.1232 alpha+bet : -5.3762
Fermi energy: -0.3107881374
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2587 1.00000
2 -20.9845 1.00000
3 -20.7969 1.00000
4 -20.4591 1.00000
5 -12.4715 1.00000
6 -9.9074 1.00000
7 -9.6233 1.00000
8 -8.6863 1.00000
9 -8.5449 1.00000
10 -8.0712 1.00000
11 -8.0666 1.00000
12 -8.0659 1.00000
13 -8.0647 1.00000
14 -8.0624 1.00000
15 -8.0588 1.00000
16 -7.4489 1.00000
17 -7.3867 1.00000
18 -7.1430 1.00000
19 -7.1366 1.00000
20 -7.1332 1.00000
21 -7.0933 1.00000
22 -7.0006 1.00000
23 -6.9938 1.00000
24 -6.9930 1.00000
25 -6.9884 1.00000
26 -6.9759 1.00000
27 -6.9741 1.00000
28 -6.9729 1.00000
29 -6.9705 1.00000
30 -6.9366 1.00000
31 -6.8500 1.00000
32 -6.5336 1.00000
33 -6.5312 1.00000
34 -6.5304 1.00000
35 -6.2759 1.00000
36 -6.2593 1.00000
37 -6.2322 1.00000
38 -6.2304 1.00000
39 -6.2266 1.00000
40 -6.2259 1.00000
41 -6.2232 1.00000
42 -6.2228 1.00000
43 -6.2192 1.00000
44 -6.2188 1.00000
45 -6.2181 1.00000
46 -6.2152 1.00000
47 -6.2140 1.00000
48 -6.2099 1.00000
49 -6.2095 1.00000
50 -6.2011 1.00000
51 -6.1324 1.00000
52 -6.1244 1.00000
53 -6.1208 1.00000
54 -6.0655 1.00000
55 -6.0646 1.00000
56 -6.0606 1.00000
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spin component 2
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380 2.5756 0.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.727 0.000 0.000 -0.012 -0.000 -6.823 0.000 0.000
0.000 -6.608 -0.001 -0.000 -0.011 0.000 -6.708 -0.001
0.000 -0.001 -6.601 0.000 0.000 0.000 -0.001 -6.701
-0.012 -0.000 0.000 -6.611 0.000 -0.012 -0.000 0.000
-0.000 -0.011 0.000 0.000 -6.727 -0.000 -0.010 0.000
-6.823 0.000 0.000 -0.012 -0.000 -6.903 0.000 0.000
0.000 -6.708 -0.001 -0.000 -0.010 0.000 -6.791 -0.001
0.000 -0.001 -6.701 0.000 0.000 0.000 -0.001 -6.784
-0.012 -0.000 0.000 -6.710 0.000 -0.012 -0.000 0.000
-0.000 -0.010 0.000 0.000 -6.823 -0.000 -0.010 0.000
0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000
pseudopotential strength for first ion, spin component: 2
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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) -37.72008
E6 (eV) : -19.9453
E8 (eV) : -17.7747
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65233 1353.65233 1353.65233
Ewald 389363.58064388837.90909************ -347.93010 -220.14681 -38.80950
Hartree399596.61894399192.35817************ -239.96903 -174.27296 11.89424
E(xc) -2991.03825 -2991.35153 -3009.29654 -0.43530 -0.20797 -0.25656
Local ************************807193.22121 565.69967 391.74299 18.30965
n-local 307.35257 300.62897 239.00136 1.06198 2.03800 0.93684
augment 3336.29209 3338.61143 3449.80292 0.86908 -1.12389 -0.40214
Kinetic 9868.64647 9875.14597 10139.90048 20.79455 2.94197 8.71955
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69477 -39.62390 -26.78421 0.02508 0.01675 -0.01740
-------------------------------------------------------------------------------------
Total -68.13703 -66.77322 -2.61136 0.11593 0.98809 0.37468
in kB -35.29887 -34.59233 -1.35283 0.06006 0.51188 0.19411
external pressure = -23.75 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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.379E+02 -.282E+02 -.261E+04 0.379E+02 0.283E+02 0.260E+04 -.356E-01 -.457E-01 0.975E+00 -.443E-03 -.119E-02 0.657E-02
-.960E+01 0.202E+02 -.212E+03 0.871E+01 -.197E+02 0.204E+03 0.124E+01 -.151E+01 0.768E+01 0.180E-04 0.167E-04 -.729E-03
-.478E+02 -.605E+01 -.237E+03 0.513E+02 0.514E+01 0.231E+03 -.300E+01 0.591E+00 0.611E+01 0.874E-04 -.565E-04 -.622E-03
-.270E+02 0.368E+02 -.318E+03 0.333E+02 -.406E+02 0.322E+03 -.631E+01 0.379E+01 -.350E+01 -.789E-04 -.373E-04 -.640E-03
0.240E+02 -.899E+02 -.337E+03 -.245E+02 0.978E+02 0.340E+03 0.386E+00 -.764E+01 -.343E+01 -.206E-04 -.145E-03 -.596E-03
-.611E+02 -.203E+03 -.166E+04 0.402E+02 0.228E+03 0.167E+04 0.202E+02 -.241E+02 -.637E+00 0.137E-03 -.403E-03 -.391E-02
0.168E+03 -.389E+01 -.181E+04 -.197E+03 -.157E+02 0.178E+04 0.286E+02 0.197E+02 0.268E+02 -.143E-03 -.619E-03 -.338E-02
-.183E+03 0.248E+03 -.169E+04 0.204E+03 -.279E+03 0.171E+04 -.221E+02 0.311E+02 -.243E+02 -.114E-03 0.252E-03 -.419E-02
0.259E+03 0.506E+02 -.169E+04 -.305E+03 -.555E+02 0.170E+04 0.474E+02 0.422E+01 -.118E+02 0.410E-04 -.289E-04 -.409E-02
-.177E+03 -.682E+02 -.177E+04 0.181E+03 0.764E+02 0.179E+04 -.372E+01 -.786E+01 -.179E+02 -.147E-03 -.799E-04 -.401E-02
-----------------------------------------------------------------------------------------------
-.626E+02 -.185E+02 0.193E+02 -.597E-12 -.426E-13 -.136E-11 0.626E+02 0.185E+02 -.201E+02 -.220E-03 -.940E-03 0.862E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00114 6.36589 0.02041 0.000797 -0.002524 -0.003627
9.61816 8.76677 0.01687 0.000353 -0.000639 0.003991
8.23185 6.36679 0.02119 0.000177 -0.001593 -0.010268
6.84393 8.76698 0.02842 0.002156 -0.001267 -0.003816
12.38597 3.96447 0.02116 0.003199 -0.000530 -0.001078
11.00301 1.56232 0.03122 0.001242 0.000066 -0.001021
9.61729 3.96456 0.02376 -0.000035 -0.001161 -0.008823
2.68766 1.56500 0.01956 0.000609 -0.000480 -0.008312
15.15957 8.76645 0.03336 0.003766 -0.001030 0.002468
13.77140 6.36762 0.01751 0.003900 -0.002067 -0.000731
12.38646 8.76620 0.02389 0.002716 0.000371 0.005069
5.45849 6.36648 0.01786 0.003646 -0.002140 -0.004308
8.23029 1.56267 0.02729 0.001551 0.002201 -0.002670
6.84631 3.96381 0.02168 0.000803 0.001343 -0.002552
5.45944 1.56315 0.02516 0.000822 -0.001614 -0.007389
4.07263 3.96407 0.01582 0.001753 0.001471 -0.007678
12.38676 7.16069 2.31773 0.001957 -0.002425 -0.007144
11.00214 4.75696 2.31852 -0.000584 -0.002770 -0.007979
9.61708 7.16403 2.31529 -0.003649 -0.001949 -0.007186
13.77275 4.75975 2.30698 0.002698 -0.003100 -0.003675
11.00232 9.56032 2.32388 0.000529 0.001653 -0.004566
4.07476 2.35990 2.31626 -0.008246 -0.000871 -0.019906
8.23360 9.56490 2.31509 -0.005052 -0.005342 -0.002246
12.39123 2.35589 2.32150 0.000165 0.002855 -0.002537
8.23093 4.76011 2.31436 -0.005610 0.002680 0.000858
6.84249 7.16071 2.31687 0.003094 -0.002415 0.003196
5.45772 4.75856 2.30810 0.001602 0.002275 -0.007321
15.15990 7.15826 2.31921 0.003714 0.000700 -0.001808
9.61863 2.35448 2.32246 0.001327 0.003699 -0.001344
13.77251 9.55987 2.32737 0.003771 -0.001898 -0.002082
6.84469 2.35812 2.32168 -0.001493 0.000626 -0.011112
16.54632 9.55285 2.33720 0.001963 -0.002234 -0.002822
5.45979 3.15058 4.57064 0.001184 -0.002486 -0.019558
4.06815 5.55110 4.55480 0.003662 0.003394 0.010796
2.68076 3.15058 4.56985 -0.009624 -0.000527 -0.007151
12.38242 5.54943 4.56792 -0.001520 -0.000857 -0.009359
6.84562 0.75516 4.58616 0.002199 0.003019 -0.006594
11.00081 7.95531 4.58068 0.001566 -0.001674 -0.008636
4.07132 0.75689 4.58074 -0.002309 -0.006851 -0.005986
13.77252 7.96023 4.57782 -0.000647 -0.001512 -0.000537
9.61900 5.55196 4.56873 -0.020928 0.004105 0.022859
8.23970 3.15008 4.57235 -0.007766 0.004665 0.003468
6.84352 5.55400 4.56167 0.000669 -0.000248 0.029745
11.00175 3.14568 4.58137 -0.012346 0.012827 0.006583
8.22966 7.96665 4.56661 0.002020 -0.039600 0.033735
1.29809 0.75209 4.58647 -0.004238 -0.002815 -0.010344
5.45814 7.94525 4.59778 -0.000661 -0.013808 0.015983
9.61761 0.75020 4.59152 -0.001661 0.000721 -0.005066
6.85023 3.93397 6.84799 -0.001799 -0.018215 -0.006589
5.45495 1.54229 6.88325 0.010344 0.007368 -0.021909
4.04991 3.93098 6.83423 0.015464 -0.021323 -0.028731
8.22931 1.54564 6.88996 -0.002560 0.004180 -0.011262
5.45158 6.33896 6.86478 0.001316 -0.018430 0.018127
15.15174 8.75169 6.89335 -0.000638 -0.001025 -0.014906
13.75116 6.35569 6.84104 -0.006681 -0.005447 -0.011050
12.38252 8.75301 6.88590 -0.005442 0.006892 -0.017949
2.67763 1.54203 6.88323 0.000330 -0.005863 -0.021870
12.37572 3.94700 6.87640 -0.011513 -0.002390 -0.019609
10.99647 1.54678 6.89266 -0.007635 0.008291 -0.027011
9.61752 3.94694 6.88445 -0.026516 0.009296 0.051728
9.61388 8.75306 6.87957 -0.011185 -0.024187 -0.020190
8.24047 6.35738 6.84564 -0.001120 -0.001352 -0.025859
6.84587 8.75331 6.88599 0.001993 -0.027802 -0.018749
10.99933 6.35198 6.87747 -0.022240 -0.011678 -0.015498
8.41164 3.46791 9.62517 0.341774 -1.043537 -0.451576
8.18408 5.28883 8.85786 0.515369 -0.323490 0.144971
5.52015 4.88268 9.61632 0.075413 -0.035536 0.225767
4.72536 6.20075 9.59636 -0.132175 0.186470 0.183296
7.71760 5.41158 9.73992 -0.653705 0.859598 0.324982
4.75163 5.31897 9.18884 -0.041163 0.121390 -0.148784
8.58038 3.26346 10.57439 -0.885230 0.656259 0.041435
6.33301 4.45636 11.42445 0.564205 -0.601351 -0.161381
7.77055 4.61324 11.17577 0.310152 0.341636 0.111097
-----------------------------------------------------------------------------------
total drift: -0.000425 -0.000206 0.012567
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.6565606142 eV
energy without entropy= -454.6555957383 energy(sigma->0) = -454.65623899
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 7.202 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.199 7.837
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.197 7.835
33 0.366 0.274 7.197 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.836
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.197 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.272 7.197 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.272 7.198 7.836
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.837
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.831
48 0.365 0.273 7.198 7.836
49 0.375 0.216 7.216 7.807
50 0.375 0.214 7.204 7.792
51 0.368 0.213 7.211 7.791
52 0.375 0.215 7.202 7.792
53 0.360 0.216 7.202 7.779
54 0.374 0.212 7.207 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.377 0.218 7.205 7.801
61 0.376 0.215 7.202 7.792
62 0.380 0.222 7.213 7.815
63 0.374 0.212 7.205 7.791
64 0.375 0.215 7.202 7.793
65 1.165 0.658 0.365 2.189
66 1.114 0.663 0.327 2.105
67 1.156 0.651 0.351 2.158
68 1.181 0.632 0.356 2.169
69 0.149 0.639 0.000 0.788
70 0.147 0.640 0.000 0.787
71 0.152 0.627 0.000 0.779
72 0.154 0.625 0.000 0.779
73 0.525 0.664 0.096 1.286
--------------------------------------------------
tot 29.42 21.40 462.33 513.16
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): 5540.552
User time (sec): 4636.732
System time (sec): 903.821
Elapsed time (sec): 5553.829
Maximum memory used (kb): 208812.
Average memory used (kb): N/A
Minor page faults: 536897
Major page faults: 6
Voluntary context switches: 3259