iterations/neb1_max2_image03_iter26_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 12:53:59
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 2.80
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 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 2 2.77 4 2.77 23 2.80 24 2.80
22 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 16 2.77 3 2.77 10 2.77 14 2.77 26 2.80 27 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- 2 2.77 11 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 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 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 11 2.80 10 2.80
18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 24 2.77 29 2.77 17 2.77 19 2.78
44 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 38 2.77 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 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 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 27 2.77 42 2.77 26 2.77 19 2.78
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 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 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 20 2.77 27 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 31 2.77 32 2.77 24 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 21 2.77 29 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 2.77 48 2.77 47 2.77 28 2.77 29 2.77 30 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 49 2.77 37 2.77 43 2.77 34 2.77 35 2.78
27 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.77 43 2.78
40 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77
38 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 42 2.77 21 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 17 2.77 45 2.77 19 2.77 40 2.77 41 2.77 37 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 46 2.77 22 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 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 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 62 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 44 2.78
43 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 49 2.77
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78
62 2.78 45 2.79 53 2.79 49 2.80
44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78
18 2.78 60 2.79 58 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.75 62 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.828 0.158- 53 2.77 32 2.77 43 2.77 45 2.77 34 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.412 0.410 0.235- 52 2.76 66 2.76 33 2.77 50 2.77 42 2.77 60 2.78 53 2.78 51 2.79
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 57 2.76 58 2.76 35 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.79
34 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 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 54 2.77 58 2.77 40 2.77 36 2.77 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 52 2.77 57 2.77 63 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 66 2.77 64 2.77 52 2.77 49 2.78 44 2.79 42 2.80
62 2.80 41 2.80
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.664 0.234- 66 2.10 61 2.75 64 2.76 45 2.76 41 2.76 63 2.76 43 2.78 53 2.79
60 2.80 49 2.81
63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 46 2.80 47 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.534 0.416 0.327- 69 1.00 66 1.67
66 0.456 0.569 0.299- 69 1.02 65 1.67 62 2.10 49 2.76 60 2.77
67 0.247 0.508 0.330- 70 0.99 68 1.56
68 0.103 0.644 0.329- 70 0.98 67 1.56
69 0.445 0.505 0.323- 65 1.00 66 1.02
70 0.151 0.547 0.318- 68 0.98 67 0.99
71 0.597 0.341 0.378-
72 0.344 0.465 0.396-
73 0.478 0.460 0.398-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660834220 0.663018570 0.000669260
0.411058560 0.913030020 0.000557520
0.410980250 0.663098120 0.000626990
0.160801670 0.913086160 0.000881990
0.910833710 0.412908080 0.000706750
0.911148840 0.162712190 0.001049200
0.661055240 0.412885440 0.000743420
0.160993190 0.163039740 0.000739910
0.910884260 0.913011120 0.001057810
0.910604180 0.663174180 0.000562930
0.660813120 0.912962610 0.000787920
0.160844430 0.663063910 0.000537700
0.661040200 0.162727610 0.000905860
0.411137040 0.412808900 0.000675560
0.411073430 0.162799110 0.000875330
0.160973580 0.412857160 0.000540630
0.744432500 0.745829150 0.079759390
0.744756640 0.495511300 0.079714810
0.494503970 0.746135090 0.079623550
0.994481070 0.495790140 0.079428970
0.494614000 0.995767640 0.079962010
0.244780500 0.246002050 0.079816590
0.244598000 0.996277350 0.079646170
0.994980640 0.245647060 0.079937150
0.494606270 0.495784130 0.079529180
0.244360790 0.745849890 0.079604750
0.244526810 0.495678930 0.079378730
0.994581210 0.745631040 0.079723780
0.744892930 0.245393010 0.079894480
0.744452750 0.995744340 0.080064550
0.494627970 0.245720510 0.079891900
0.994904390 0.995199070 0.080331390
0.328394440 0.328365530 0.157379750
0.077833800 0.578380060 0.156735800
0.077962600 0.328374070 0.157454030
0.827947810 0.578151130 0.157228420
0.578123870 0.078793470 0.157858440
0.577984520 0.828779360 0.157634270
0.327871840 0.079017040 0.157693600
0.827733140 0.829240720 0.157519950
0.578732270 0.578355930 0.157063400
0.579036060 0.328252760 0.157286720
0.328167400 0.578566390 0.156735190
0.828812200 0.327724040 0.157565740
0.327226120 0.830393720 0.156927980
0.077975090 0.078658990 0.157832160
0.078336830 0.828181520 0.157928650
0.828347030 0.078401890 0.157983020
0.412315590 0.410218430 0.235305420
0.411692510 0.160844270 0.236960330
0.160419600 0.410440910 0.235466580
0.661803460 0.161261600 0.237055670
0.161317550 0.661433340 0.235554270
0.910976330 0.911746720 0.237197230
0.909407800 0.662353660 0.235492350
0.661096960 0.911920610 0.237003820
0.161257270 0.160983570 0.236951290
0.910816120 0.411414130 0.236686150
0.911413140 0.161318740 0.237183310
0.662818960 0.411007540 0.236200690
0.411328940 0.912096180 0.236782040
0.411563820 0.664344220 0.234355910
0.161513890 0.912045440 0.236938190
0.661380060 0.661800310 0.236662250
0.533988650 0.415653060 0.326958670
0.456245690 0.568512230 0.299424580
0.247060560 0.507575750 0.329653060
0.102843880 0.643593840 0.329122500
0.444859730 0.505319260 0.322641750
0.150962460 0.547388210 0.317696950
0.597450010 0.340610350 0.377819560
0.343634890 0.465368550 0.395739980
0.478334880 0.460288250 0.397875530
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 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)
0.66083422 0.66301857 0.00066926
0.41105856 0.91303002 0.00055752
0.41098025 0.66309812 0.00062699
0.16080167 0.91308616 0.00088199
0.91083371 0.41290808 0.00070675
0.91114884 0.16271219 0.00104920
0.66105524 0.41288544 0.00074342
0.16099319 0.16303974 0.00073991
0.91088426 0.91301112 0.00105781
0.91060418 0.66317418 0.00056293
0.66081312 0.91296261 0.00078792
0.16084443 0.66306391 0.00053770
0.66104020 0.16272761 0.00090586
0.41113704 0.41280890 0.00067556
0.41107343 0.16279911 0.00087533
0.16097358 0.41285716 0.00054063
0.74443250 0.74582915 0.07975939
0.74475664 0.49551130 0.07971481
0.49450397 0.74613509 0.07962355
0.99448107 0.49579014 0.07942897
0.49461400 0.99576764 0.07996201
0.24478050 0.24600205 0.07981659
0.24459800 0.99627735 0.07964617
0.99498064 0.24564706 0.07993715
0.49460627 0.49578413 0.07952918
0.24436079 0.74584989 0.07960475
0.24452681 0.49567893 0.07937873
0.99458121 0.74563104 0.07972378
0.74489293 0.24539301 0.07989448
0.74445275 0.99574434 0.08006455
0.49462797 0.24572051 0.07989190
0.99490439 0.99519907 0.08033139
0.32839444 0.32836553 0.15737975
0.07783380 0.57838006 0.15673580
0.07796260 0.32837407 0.15745403
0.82794781 0.57815113 0.15722842
0.57812387 0.07879347 0.15785844
0.57798452 0.82877936 0.15763427
0.32787184 0.07901704 0.15769360
0.82773314 0.82924072 0.15751995
0.57873227 0.57835593 0.15706340
0.57903606 0.32825276 0.15728672
0.32816740 0.57856639 0.15673519
0.82881220 0.32772404 0.15756574
0.32722612 0.83039372 0.15692798
0.07797509 0.07865899 0.15783216
0.07833683 0.82818152 0.15792865
0.82834703 0.07840189 0.15798302
0.41231559 0.41021843 0.23530542
0.41169251 0.16084427 0.23696033
0.16041960 0.41044091 0.23546658
0.66180346 0.16126160 0.23705567
0.16131755 0.66143334 0.23555427
0.91097633 0.91174672 0.23719723
0.90940780 0.66235366 0.23549235
0.66109696 0.91192061 0.23700382
0.16125727 0.16098357 0.23695129
0.91081612 0.41141413 0.23668615
0.91141314 0.16131874 0.23718331
0.66281896 0.41100754 0.23620069
0.41132894 0.91209618 0.23678204
0.41156382 0.66434422 0.23435591
0.16151389 0.91204544 0.23693819
0.66138006 0.66180031 0.23666225
0.53398865 0.41565306 0.32695867
0.45624569 0.56851223 0.29942458
0.24706056 0.50757575 0.32965306
0.10284388 0.64359384 0.32912250
0.44485973 0.50531926 0.32264175
0.15096246 0.54738821 0.31769695
0.59745001 0.34061035 0.37781956
0.34363489 0.46536855 0.39573998
0.47833488 0.46028825 0.39787553
position of ions in cartesian coordinates (Angst):
11.00201199 6.36599692 0.01944362
9.61870024 8.76649095 0.01619730
8.23234724 6.36676072 0.01821557
6.84443858 8.76702998 0.02562394
12.38725630 3.96455195 0.02053279
11.00380192 1.56228701 0.03048179
9.61786212 3.96433457 0.02159814
2.68871775 1.56543199 0.02149617
15.16011252 8.76630948 0.03073193
13.77204892 6.36749102 0.01635447
12.38733013 8.76584371 0.02289098
5.45892703 6.36643225 0.01562148
8.23095817 1.56243507 0.02631742
6.84661999 3.96359967 0.01962665
5.45999819 1.56312158 0.02543045
4.07335050 3.96406304 0.01570661
12.38791391 7.16110572 2.31720266
11.00388335 4.75766977 2.31590750
9.61867751 7.16404321 2.31325618
13.77409862 4.76034707 2.30760316
11.00372275 9.56089922 2.32308926
4.07755654 2.36199763 2.31886446
8.23464616 9.56579322 2.31391335
12.39298185 2.35858918 2.32236702
8.23200388 4.76028936 2.31051450
6.84378434 7.16130485 2.31270999
5.45881499 4.75927928 2.30614357
15.16018918 7.15920356 2.31616810
9.61887636 2.35614991 2.32112735
13.77353057 9.56067551 2.32606829
6.84602950 2.35929442 2.32105239
16.54723994 9.55544008 2.33382064
5.46115361 3.15281358 4.57226134
4.06915594 5.55333719 4.55355304
2.68468843 3.15289558 4.57441935
12.38432514 5.55113911 4.56786484
6.84638855 0.75653837 4.58616844
11.00235224 7.95755518 4.57965576
4.07310892 0.75868498 4.58137944
13.77384749 7.96198494 4.57633449
9.62243292 5.55310550 4.56307061
8.23936680 3.15173082 4.56955859
6.84561219 5.55512624 4.55353531
11.00567871 3.14665429 4.57766480
8.23116831 7.97305551 4.55913633
1.30054406 0.75524715 4.58540494
5.45949467 7.95181499 4.58820821
9.61841675 0.75277860 4.58978779
6.84532631 3.93872718 6.83619001
5.45602531 1.54435211 6.88426913
4.05381422 3.94086333 6.84087209
8.23129360 1.54835912 6.88703899
5.45513348 6.35077628 6.84341970
15.15412415 8.75416930 6.89115165
13.75423627 6.35961276 6.84162078
12.38470076 8.75583891 6.88553262
2.68024730 1.54568960 6.88400650
12.37877964 3.95020774 6.87630354
10.99900766 1.54890775 6.89074724
9.62700627 3.94630385 6.86219976
9.61652122 8.75752465 6.87908938
8.24572491 6.37872520 6.80860445
6.84656571 8.75703747 6.88362591
11.00131030 6.35429975 6.87560919
8.22442984 3.99090798 9.49893799
8.20986853 5.45859086 8.69900626
5.55285584 4.87350703 9.57721652
4.70794944 6.17948967 9.56180247
7.73332652 4.85184126 9.37352105
4.70812426 5.25576781 9.22986268
8.51202408 3.27038267 10.97656952
6.38959222 4.46825306 11.49720094
7.85483502 4.41947438 11.55924382
--------------------------------------------------------------------------------------------------------
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 4618 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4227550E+04 (-0.2538612E+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 237,
dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem
Tr[quadrupol] -14413.292241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006166 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846944
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403893.35916813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91505757
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00377407
eigenvalues EBANDS = 2471.26290293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.54951946 eV
energy without entropy = 4227.54574539 energy(sigma->0) = 4227.54826143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4331642E+04 (-0.3930990E+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 237,
dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem
Tr[quadrupol] -14413.292241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006166 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846944
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403893.35916813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91505757
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00045765
eigenvalues EBANDS = -1860.37588873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.09258863 eV
energy without entropy = -104.09304628 energy(sigma->0) = -104.09274118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3227666E+03 (-0.3018496E+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 237,
dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem
Tr[quadrupol] -14413.292241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006166 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846944
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403893.35916813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91505757
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01013997
eigenvalues EBANDS = -2183.15217326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.85919084 eV
energy without entropy = -426.86933081 energy(sigma->0) = -426.86257083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.8504394E+01 (-0.8404473E+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 237,
dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem
Tr[quadrupol] -14413.292241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006166 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846944
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403893.35916813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91505757
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01064324
eigenvalues EBANDS = -2191.65707060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.36358490 eV
energy without entropy = -435.37422815 energy(sigma->0) = -435.36713265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2926441E+00 (-0.2919090E+00)
number of electron 674.0000009 magnetization 69.8685933
augmentation part 188.2936595 magnetization 53.6436071
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem
Tr[quadrupol] -14413.292241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99576E+01 rms(broyden)= 0.99572E+01
rms(prec ) = 0.10034E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846944
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403893.35916813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91505757
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01065245
eigenvalues EBANDS = -2191.94972396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.65622905 eV
energy without entropy = -435.66688151 energy(sigma->0) = -435.65977987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9709
total energy-change (2. order) : 0.4641209E+02 (-0.1120210E+02)
number of electron 674.0000009 magnetization 67.2599286
augmentation part 199.4338556 magnetization 50.5102134
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.897678 electrons x Angstroem
Tr[quadrupol] -14399.893121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023575 eV
added-field ion interaction 7.601830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73729E+01 rms(broyden)= 0.73723E+01
rms(prec ) = 0.79594E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8844
0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.23055887
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403048.75535713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.50035138
PAW double counting = 52070.65720044 -50362.66254978
entropy T*S EENTRO = 0.00521520
eigenvalues EBANDS = -2912.43611587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.24413702 eV
energy without entropy = -389.24935222 energy(sigma->0) = -389.24587542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11415
total energy-change (2. order) :-0.4382502E+03 (-0.4722707E+02)
number of electron 674.0000008 magnetization 65.8050270
augmentation part 181.3513209 magnetization 45.7051594
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.661318 electrons x Angstroem
Tr[quadrupol] -14419.180904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.298146 eV
added-field ion interaction -76.285085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15661E+02 rms(broyden)= 0.15661E+02
rms(prec ) = 0.20968E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5792
1.0303 0.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.06907203
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403823.21983142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.04666180
PAW double counting = 55811.76447617 -54135.14758395
entropy T*S EENTRO = 0.00154766
eigenvalues EBANDS = -2452.22527717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -827.49437501 eV
energy without entropy = -827.49592266 energy(sigma->0) = -827.49489089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9927
total energy-change (2. order) : 0.3310195E+03 (-0.1039893E+02)
number of electron 674.0000009 magnetization 62.8805292
augmentation part 195.3465334 magnetization 51.3688422
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.334981 electrons x Angstroem
Tr[quadrupol] -14415.626684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.052138 eV
added-field ion interaction 31.220472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91589E+01 rms(broyden)= 0.91586E+01
rms(prec ) = 0.10212E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6105
1.3567 0.3116 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.82063762
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403650.54203904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.67540370
PAW double counting = 57771.75751533 -56119.04318236
entropy T*S EENTRO = -0.00376175
eigenvalues EBANDS = -2378.35603479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.47490143 eV
energy without entropy = -496.47113968 energy(sigma->0) = -496.47364752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10193
total energy-change (2. order) : 0.5075765E+02 (-0.6593665E+01)
number of electron 674.0000009 magnetization 60.3178501
augmentation part 198.6011008 magnetization 48.4468027
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.337381 electrons x Angstroem
Tr[quadrupol] -14396.906038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.052325 eV
added-field ion interaction -39.257062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69120E+01 rms(broyden)= 0.69117E+01
rms(prec ) = 0.96449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7049
1.6854 0.6534 0.3629 0.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.34291584
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403048.06138913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.67204065
PAW double counting = 60594.57246366 -58972.18294826
entropy T*S EENTRO = 0.00078853
eigenvalues EBANDS = -2834.27768238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71725122 eV
energy without entropy = -445.71803975 energy(sigma->0) = -445.71751407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10330
total energy-change (2. order) : 0.7333439E+02 (-0.3798379E+01)
number of electron 674.0000009 magnetization 58.1975630
augmentation part 199.6073083 magnetization 42.6549914
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.916809 electrons x Angstroem
Tr[quadrupol] -14427.550816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.107488 eV
added-field ion interaction -67.703513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23746E+01 rms(broyden)= 0.23745E+01
rms(prec ) = 0.30113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7078
1.7559 0.6665 0.6665 0.3309 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.84130225
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403777.29753038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.94963705
PAW double counting = 60951.21300015 -59323.27904084
entropy T*S EENTRO = -0.01917898
eigenvalues EBANDS = -2012.00761489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.38286577 eV
energy without entropy = -372.36368679 energy(sigma->0) = -372.37647277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10343
total energy-change (2. order) :-0.1350004E+01 (-0.1626760E+01)
number of electron 674.0000009 magnetization 56.6522672
augmentation part 201.1445511 magnetization 40.2235454
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.635131 electrons x Angstroem
Tr[quadrupol] -14424.813783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011801 eV
added-field ion interaction -22.433419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32927E+01 rms(broyden)= 0.32922E+01
rms(prec ) = 0.38592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6999
2.0889 0.6917 0.5044 0.5044 0.1196 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.20708313
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403634.21630368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14687010
PAW double counting = 61518.15557988 -59894.84962872
entropy T*S EENTRO = -0.01478568
eigenvalues EBANDS = -2196.37824488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.73286998 eV
energy without entropy = -373.71808430 energy(sigma->0) = -373.72794142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10079
total energy-change (2. order) : 0.1215014E+01 (-0.4350553E+00)
number of electron 674.0000010 magnetization 55.4235296
augmentation part 201.1798383 magnetization 37.7763713
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.042362 electrons x Angstroem
Tr[quadrupol] -14423.502407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction -2.001817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23862E+01 rms(broyden)= 0.23861E+01
rms(prec ) = 0.30774E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6552
2.1428 0.6687 0.5127 0.5127 0.1194 0.3150 0.3150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.65043453
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403607.59054847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57145411
PAW double counting = 62134.90994558 -60517.32166530
entropy T*S EENTRO = 0.00766694
eigenvalues EBANDS = -2235.96170315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.51785590 eV
energy without entropy = -372.52552283 energy(sigma->0) = -372.52041154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) :-0.1751424E+01 (-0.2757592E+00)
number of electron 674.0000009 magnetization 54.0172422
augmentation part 200.9542855 magnetization 38.4809786
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.053148 electrons x Angstroem
Tr[quadrupol] -14419.684146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction 2.194383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15170E+01 rms(broyden)= 0.15169E+01
rms(prec ) = 0.16350E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6630
2.0976 0.6441 0.6441 0.6069 0.6069 0.1195 0.2926 0.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.84660362
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403540.10866494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.09679200
PAW double counting = 62418.45532759 -60803.56936442
entropy T*S EENTRO = -0.00974063
eigenvalues EBANDS = -2303.19679271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.26927961 eV
energy without entropy = -374.25953898 energy(sigma->0) = -374.26603273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10215
total energy-change (2. order) :-0.4539567E+01 (-0.1592278E+00)
number of electron 674.0000009 magnetization 52.8911837
augmentation part 200.8197578 magnetization 37.1617334
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.088740 electrons x Angstroem
Tr[quadrupol] -14415.736349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000230 eV
added-field ion interaction 2.869623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14974E+01 rms(broyden)= 0.14973E+01
rms(prec ) = 0.17011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6460
2.0115 0.8566 0.8566 0.5475 0.5475 0.1195 0.3180 0.3180 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.52169584
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403473.89120163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.94047701
PAW double counting = 62350.22699301 -60733.75583204
entropy T*S EENTRO = -0.00338285
eigenvalues EBANDS = -2373.06415566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.80884646 eV
energy without entropy = -378.80546361 energy(sigma->0) = -378.80771884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10201
total energy-change (2. order) :-0.1998162E+01 (-0.7942244E-01)
number of electron 674.0000009 magnetization 50.7701615
augmentation part 200.7408444 magnetization 34.8665372
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.094672 electrons x Angstroem
Tr[quadrupol] -14414.891370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000262 eV
added-field ion interaction 2.214037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12629E+01 rms(broyden)= 0.12629E+01
rms(prec ) = 0.14991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6749
1.9587 1.1432 1.1432 0.5157 0.5157 0.1195 0.4175 0.4175 0.3099 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.86607841
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403460.65745675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.60288671
PAW double counting = 62210.55788687 -60591.47496023
entropy T*S EENTRO = -0.00733144
eigenvalues EBANDS = -2388.91067197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.80700852 eV
energy without entropy = -380.79967708 energy(sigma->0) = -380.80456471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11332
total energy-change (2. order) :-0.6094135E+01 (-0.1785691E+00)
number of electron 674.0000009 magnetization 47.5565704
augmentation part 200.4924205 magnetization 32.2337360
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.213848 electrons x Angstroem
Tr[quadrupol] -14413.824484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001338 eV
added-field ion interaction 2.448981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12808E+01 rms(broyden)= 0.12808E+01
rms(prec ) = 0.14848E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7112
2.0355 1.3839 1.3839 0.5475 0.5475 0.6500 0.1195 0.3794 0.2850 0.2850
0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.09994623
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403457.09451979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53226671
PAW double counting = 62203.80504402 -60583.05995484
entropy T*S EENTRO = -0.01082416
eigenvalues EBANDS = -2396.38966141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.90114338 eV
energy without entropy = -386.89031921 energy(sigma->0) = -386.89753532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11422
total energy-change (2. order) :-0.4864171E+01 (-0.1986008E+00)
number of electron 674.0000009 magnetization 45.8220391
augmentation part 200.2788296 magnetization 31.1081483
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.408186 electrons x Angstroem
Tr[quadrupol] -14412.793446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004874 eV
added-field ion interaction 2.238780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90153E+00 rms(broyden)= 0.90152E+00
rms(prec ) = 0.10199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7181
2.1690 1.6256 1.2254 0.7704 0.5718 0.5718 0.4484 0.1195 0.3197 0.3197
0.2793 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88620963
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403450.84713429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.97299347
PAW double counting = 62289.63838709 -60668.41274743
entropy T*S EENTRO = -0.01025708
eigenvalues EBANDS = -2404.20932527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.76531402 eV
energy without entropy = -391.75505693 energy(sigma->0) = -391.76189499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10387
total energy-change (2. order) :-0.2562740E+01 (-0.4885706E-01)
number of electron 674.0000009 magnetization 44.3803428
augmentation part 200.2899816 magnetization 30.1495840
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.413274 electrons x Angstroem
Tr[quadrupol] -14412.384509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004997 eV
added-field ion interaction 14.597210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88704E+00 rms(broyden)= 0.88704E+00
rms(prec ) = 0.10311E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7063
2.1449 1.9008 0.9210 0.9210 0.5914 0.5914 0.4329 0.4072 0.4072 0.1195
0.3058 0.2390 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.24451701
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403434.97565338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.05041250
PAW double counting = 62270.81449630 -60649.51711946
entropy T*S EENTRO = -0.01443793
eigenvalues EBANDS = -2433.14682930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.32805438 eV
energy without entropy = -394.31361645 energy(sigma->0) = -394.32324174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10548
total energy-change (2. order) :-0.1698102E+01 (-0.3125768E-01)
number of electron 674.0000009 magnetization 41.8573053
augmentation part 200.3112094 magnetization 28.2372531
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.409095 electrons x Angstroem
Tr[quadrupol] -14412.161266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004896 eV
added-field ion interaction 18.111391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84173E+00 rms(broyden)= 0.84173E+00
rms(prec ) = 0.98616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7401
2.3698 1.8873 1.0462 1.0462 0.5537 0.5537 0.6846 0.6846 0.1195 0.3741
0.2957 0.2957 0.2533 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.75879816
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403424.73908250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.88744057
PAW double counting = 62219.66498600 -60598.09789112
entropy T*S EENTRO = -0.01687540
eigenvalues EBANDS = -2447.70009176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.02615618 eV
energy without entropy = -396.00928077 energy(sigma->0) = -396.02053104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11510
total energy-change (2. order) :-0.2432816E+01 (-0.5902347E-01)
number of electron 674.0000009 magnetization 38.3447738
augmentation part 200.3132386 magnetization 25.7928908
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.430825 electrons x Angstroem
Tr[quadrupol] -14412.212897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005430 eV
added-field ion interaction 20.358809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76556E+00 rms(broyden)= 0.76556E+00
rms(prec ) = 0.86330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7606
2.7044 1.8671 1.2747 1.2747 0.5516 0.5516 0.6989 0.6989 0.1195 0.3874
0.2957 0.2957 0.2701 0.1979 0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.00568265
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403422.58070535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.14119825
PAW double counting = 62148.74148799 -60526.70864415
entropy T*S EENTRO = -0.00941845
eigenvalues EBANDS = -2453.26513326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.45897246 eV
energy without entropy = -398.44955401 energy(sigma->0) = -398.45583298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12077
total energy-change (2. order) :-0.2999719E+01 (-0.8117571E-01)
number of electron 674.0000009 magnetization 33.4415404
augmentation part 200.3043982 magnetization 22.0642952
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.454778 electrons x Angstroem
Tr[quadrupol] -14412.341075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006051 eV
added-field ion interaction 24.204521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61235E+00 rms(broyden)= 0.61235E+00
rms(prec ) = 0.66770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8354
3.4460 2.0542 1.4814 1.4814 0.7431 0.7431 0.5597 0.5597 0.5400 0.1195
0.3412 0.3412 0.3057 0.2494 0.1972 0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.85077408
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403421.39763067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.91334171
PAW double counting = 62063.80014352 -60441.19251563
entropy T*S EENTRO = -0.00889868
eigenvalues EBANDS = -2459.64046538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.45869117 eV
energy without entropy = -401.44979249 energy(sigma->0) = -401.45572494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12660
total energy-change (2. order) :-0.4281264E+01 (-0.1175458E+00)
number of electron 674.0000009 magnetization 27.2338760
augmentation part 200.1857776 magnetization 17.5489793
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.436903 electrons x Angstroem
Tr[quadrupol] -14412.544621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005584 eV
added-field ion interaction 20.646064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54627E+00 rms(broyden)= 0.54626E+00
rms(prec ) = 0.57944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9135
4.7497 2.2326 1.5929 1.5929 0.7864 0.7864 0.5622 0.5622 0.5448 0.1195
0.3896 0.3624 0.3005 0.3005 0.2510 0.1980 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.29278287
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403429.96962222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.55683399
PAW double counting = 61935.36530511 -60311.76995892
entropy T*S EENTRO = -0.01789533
eigenvalues EBANDS = -2449.41396072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.73995535 eV
energy without entropy = -405.72206001 energy(sigma->0) = -405.73399024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13069
total energy-change (2. order) :-0.4273994E+01 (-0.1464560E+00)
number of electron 674.0000009 magnetization 24.6555522
augmentation part 200.0176774 magnetization 17.4195021
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.304852 electrons x Angstroem
Tr[quadrupol] -14413.616630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002719 eV
added-field ion interaction 14.405913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50821E+00 rms(broyden)= 0.50820E+00
rms(prec ) = 0.53064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8993
5.0539 2.2745 1.6302 1.6302 0.7953 0.7953 0.5626 0.5626 0.4587 0.4587
0.1195 0.3732 0.2820 0.2820 0.2822 0.2336 0.1996 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.05549736
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403450.49790357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.12063411
PAW double counting = 61779.09591885 -60154.39839802
entropy T*S EENTRO = -0.02641995
eigenvalues EBANDS = -2424.57983822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.01394957 eV
energy without entropy = -409.98752962 energy(sigma->0) = -410.00514292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11372
total energy-change (2. order) :-0.1356080E+01 (-0.2649153E-01)
number of electron 674.0000009 magnetization 24.7835488
augmentation part 199.9665620 magnetization 18.7689407
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.208563 electrons x Angstroem
Tr[quadrupol] -14414.324918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001273 eV
added-field ion interaction 7.988914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49610E+00 rms(broyden)= 0.49610E+00
rms(prec ) = 0.51083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8595
4.9979 2.2654 1.6159 1.6159 0.7974 0.7974 0.5623 0.5623 0.4803 0.4803
0.1195 0.3629 0.2952 0.2952 0.2779 0.2419 0.1991 0.1945 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.63994550
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403464.64290627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.98782888
PAW double counting = 61728.10980969 -60103.21663543
entropy T*S EENTRO = -0.03064165
eigenvalues EBANDS = -2404.43398978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.37002918 eV
energy without entropy = -411.33938752 energy(sigma->0) = -411.35981529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10656
total energy-change (2. order) :-0.1305774E-01 (-0.1438919E-02)
number of electron 674.0000009 magnetization 25.8319032
augmentation part 199.9695342 magnetization 19.7475650
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.215622 electrons x Angstroem
Tr[quadrupol] -14414.253550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001360 eV
added-field ion interaction 7.615971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49424E+00 rms(broyden)= 0.49424E+00
rms(prec ) = 0.50940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8553
5.0332 2.2590 1.5842 1.5842 0.6558 0.8016 0.8016 0.5619 0.5619 0.5180
0.5180 0.1195 0.3570 0.3066 0.3066 0.2872 0.2439 0.1975 0.1975 0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.26691491
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403463.76544609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.96742264
PAW double counting = 61730.11879567 -60105.23322264
entropy T*S EENTRO = -0.03073474
eigenvalues EBANDS = -2404.92337652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.38308691 eV
energy without entropy = -411.35235217 energy(sigma->0) = -411.37284200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10871
total energy-change (2. order) : 0.3554118E+00 (-0.3665161E-02)
number of electron 674.0000009 magnetization 26.7179238
augmentation part 199.9949338 magnetization 19.9928765
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.258396 electrons x Angstroem
Tr[quadrupol] -14413.737488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001953 eV
added-field ion interaction 8.355845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50148E+00 rms(broyden)= 0.50148E+00
rms(prec ) = 0.51928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8930
5.2194 2.2644 1.5539 1.5641 1.5641 0.8198 0.8198 0.5606 0.5606 0.5611
0.5611 0.4704 0.1195 0.3439 0.3439 0.2919 0.2919 0.2492 0.1979 0.1973
0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.00619493
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403455.47379895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.29115339
PAW double counting = 61742.50980681 -60117.56517435
entropy T*S EENTRO = -0.02859978
eigenvalues EBANDS = -2413.98381705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.02767511 eV
energy without entropy = -410.99907534 energy(sigma->0) = -411.01814186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11251
total energy-change (2. order) : 0.2603104E-02 (-0.4097075E-02)
number of electron 674.0000009 magnetization 30.2571416
augmentation part 200.0013491 magnetization 22.9787532
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.278508 electrons x Angstroem
Tr[quadrupol] -14413.529308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002269 eV
added-field ion interaction 9.837166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52099E+00 rms(broyden)= 0.52098E+00
rms(prec ) = 0.53516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9712
5.3814 3.4120 2.2872 1.5246 1.5246 0.9051 0.9051 0.5599 0.5599 0.6545
0.6545 0.5086 0.1195 0.3482 0.3482 0.3018 0.3018 0.2499 0.2392 0.1984
0.1934 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.48720041
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403451.79596642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.35777284
PAW double counting = 61749.25230519 -60124.23067725
entropy T*S EENTRO = -0.02410340
eigenvalues EBANDS = -2419.28816325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.02507201 eV
energy without entropy = -411.00096861 energy(sigma->0) = -411.01703754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13139
total energy-change (2. order) : 0.3545283E+00 (-0.1387580E-01)
number of electron 674.0000009 magnetization 29.9684351
augmentation part 199.9901728 magnetization 21.0670470
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.376040 electrons x Angstroem
Tr[quadrupol] -14412.694791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004137 eV
added-field ion interaction 14.404043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58780E+00 rms(broyden)= 0.58779E+00
rms(prec ) = 0.59405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9280
5.3988 3.3308 2.2858 1.5248 1.5248 0.9080 0.9080 0.5599 0.5599 0.6546
0.6546 0.5102 0.1195 0.3484 0.3484 0.3024 0.3024 0.2501 0.2407 0.1985
0.1937 0.1869 0.0330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.05220952
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403440.14934180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.95872296
PAW double counting = 61781.11850095 -60155.97888844
entropy T*S EENTRO = -0.00993142
eigenvalues EBANDS = -2435.87837537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.67054374 eV
energy without entropy = -410.66061231 energy(sigma->0) = -410.66723326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10140
total energy-change (2. order) :-0.1522725E+00 (-0.3811372E-03)
number of electron 674.0000009 magnetization 19.9058695
augmentation part 199.9899500 magnetization 11.1099867
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.367950 electrons x Angstroem
Tr[quadrupol] -14412.779877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003961 eV
added-field ion interaction 14.094146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58446E+00 rms(broyden)= 0.58446E+00
rms(prec ) = 0.59112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0014
6.9378 2.2542 1.9810 1.9810 1.5499 1.5499 0.9758 0.9758 0.5602 0.5602
0.6683 0.6683 0.5188 0.1195 0.3793 0.3203 0.3203 0.3284 0.3025 0.2568
0.2484 0.1985 0.1944 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.74248924
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403441.41280861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79251294
PAW double counting = 61778.34890632 -60153.19758894
entropy T*S EENTRO = -0.01073156
eigenvalues EBANDS = -2434.30215552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.82281625 eV
energy without entropy = -410.81208470 energy(sigma->0) = -410.81923907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16913
total energy-change (2. order) :-0.1554484E+01 (-0.6502120E-01)
number of electron 674.0000009 magnetization 13.7892355
augmentation part 199.9032972 magnetization 9.7312089
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.063129 electrons x Angstroem
Tr[quadrupol] -14415.880916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction 2.229770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67130E+00 rms(broyden)= 0.67127E+00
rms(prec ) = 0.69164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0435
8.0330 2.3237 2.3237 2.2740 1.5436 1.5436 0.9867 0.9867 0.5602 0.5602
0.6791 0.6791 0.5090 0.4251 0.1195 0.3323 0.3323 0.3119 0.3119 0.2597
0.2489 0.1986 0.1948 0.1810 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88195678
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403489.70586538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17998447
PAW double counting = 61685.41396637 -60060.16068100
entropy T*S EENTRO = -0.01926731
eigenvalues EBANDS = -2374.18395397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.37730017 eV
energy without entropy = -412.35803286 energy(sigma->0) = -412.37087774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15885
total energy-change (2. order) :-0.6612702E+00 (-0.2533037E-01)
number of electron 674.0000009 magnetization 8.8277053
augmentation part 199.8448704 magnetization 6.9263877
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.114646 electrons x Angstroem
Tr[quadrupol] -14417.816216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction -3.365297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57361E+00 rms(broyden)= 0.57360E+00
rms(prec ) = 0.58621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0674
9.1024 2.4921 2.4921 2.2964 1.5344 1.5344 0.9774 0.9774 0.6804 0.6804
0.5603 0.5603 0.5280 0.4068 0.1195 0.3283 0.3283 0.3291 0.2945 0.2705
0.2497 0.2169 0.2169 0.1985 0.1947 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.28662210
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403519.37325815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64530712
PAW double counting = 61619.67282156 -59994.22784568
entropy T*S EENTRO = 0.00673088
eigenvalues EBANDS = -2339.26550811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03857040 eV
energy without entropy = -413.04530128 energy(sigma->0) = -413.04081403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15091
total energy-change (2. order) :-0.4318829E+00 (-0.1342678E-01)
number of electron 674.0000009 magnetization 7.1711852
augmentation part 199.8335275 magnetization 5.9087260
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.259080 electrons x Angstroem
Tr[quadrupol] -14419.581056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001964 eV
added-field ion interaction -3.739970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44142E+00 rms(broyden)= 0.44141E+00
rms(prec ) = 0.45352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1088
10.4836 2.4427 2.4427 2.2089 1.6115 1.6115 0.8865 0.8865 0.7569 0.6800
0.6800 0.5603 0.5603 0.5680 0.5680 0.1195 0.3492 0.3351 0.3351 0.3028
0.3028 0.2534 0.2472 0.1985 0.1943 0.1833 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.91036972
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403541.92287436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34195036
PAW double counting = 61561.06896041 -59935.45284994
entropy T*S EENTRO = 0.01253521
eigenvalues EBANDS = -2316.64510453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.47045326 eV
energy without entropy = -413.48298847 energy(sigma->0) = -413.47463166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15502
total energy-change (2. order) :-0.7238595E+00 (-0.1821802E-01)
number of electron 674.0000009 magnetization 6.1653766
augmentation part 199.8901388 magnetization 5.1427694
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.339196 electrons x Angstroem
Tr[quadrupol] -14420.189864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003366 eV
added-field ion interaction -19.064936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39071E+00 rms(broyden)= 0.39071E+00
rms(prec ) = 0.41491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
13.7849 2.4738 2.4738 2.0366 1.8035 1.8035 0.8906 0.8906 0.9398 0.9398
0.5603 0.5603 0.6780 0.6780 0.5298 0.5298 0.1195 0.3440 0.3440 0.3066
0.3032 0.3032 0.2521 0.2464 0.1985 0.1942 0.1838 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.58400141
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403551.59469548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71457457
PAW double counting = 61583.15404132 -59958.41073043
entropy T*S EENTRO = 0.00671755
eigenvalues EBANDS = -2290.86478154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19431273 eV
energy without entropy = -414.20103028 energy(sigma->0) = -414.19655191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15563
total energy-change (2. order) :-0.5381651E+00 (-0.1658057E-01)
number of electron 674.0000009 magnetization 3.1568539
augmentation part 199.9717907 magnetization 2.2621884
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.451246 electrons x Angstroem
Tr[quadrupol] -14421.422515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005957 eV
added-field ion interaction -13.245729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36340E+00 rms(broyden)= 0.36339E+00
rms(prec ) = 0.38573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3695
18.2494 2.4370 2.4370 1.9306 1.9306 1.8825 1.1275 1.1275 0.8659 0.8659
0.5603 0.5603 0.6868 0.6868 0.5347 0.5347 0.1195 0.3561 0.3561 0.3169
0.3169 0.3070 0.2833 0.2528 0.2465 0.1985 0.1942 0.1837 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.40061741
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403549.58227094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.04858862
PAW double counting = 61612.89316663 -59989.24849141
entropy T*S EENTRO = 0.00567319
eigenvalues EBANDS = -2297.46632122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.73247785 eV
energy without entropy = -414.73815103 energy(sigma->0) = -414.73436891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15010
total energy-change (2. order) :-0.3384661E+00 (-0.1125280E-01)
number of electron 674.0000009 magnetization 1.6993709
augmentation part 200.0354472 magnetization 1.3566326
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.523735 electrons x Angstroem
Tr[quadrupol] -14421.931801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008025 eV
added-field ion interaction -30.999820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33008E+00 rms(broyden)= 0.33008E+00
rms(prec ) = 0.35756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4404
21.0598 2.3408 2.3408 2.1490 2.1490 1.7311 1.2316 1.2316 0.8424 0.8424
0.5604 0.5604 0.6962 0.6962 0.5372 0.5372 0.5114 0.1195 0.3364 0.3364
0.3381 0.2988 0.2988 0.2532 0.2465 0.2228 0.1985 0.1942 0.1837 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.64445920
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403556.03434124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56909159
PAW double counting = 61612.02002486 -59989.15057970
entropy T*S EENTRO = 0.00020876
eigenvalues EBANDS = -2272.33636729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07094395 eV
energy without entropy = -415.07115271 energy(sigma->0) = -415.07101353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12742
total energy-change (2. order) :-0.4838533E-01 (-0.2608763E-02)
number of electron 674.0000009 magnetization 1.0888596
augmentation part 200.0519958 magnetization 1.0790066
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.555028 electrons x Angstroem
Tr[quadrupol] -14421.986001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009012 eV
added-field ion interaction -39.476019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29488E+00 rms(broyden)= 0.29488E+00
rms(prec ) = 0.32385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
22.2768 2.2945 2.2945 2.2950 2.2950 1.6625 1.2768 1.2768 0.8530 0.8530
0.7342 0.7342 0.5604 0.5604 0.6196 0.5235 0.5235 0.1195 0.3382 0.3382
0.3375 0.2979 0.2979 0.2853 0.2523 0.2462 0.1985 0.1942 0.1668 0.1841
0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.16727219
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403556.74025486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.41674935
PAW double counting = 61623.07842860 -60000.60555721
entropy T*S EENTRO = 0.00112076
eigenvalues EBANDS = -2262.65364798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.11932928 eV
energy without entropy = -415.12045004 energy(sigma->0) = -415.11970287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11095
total energy-change (2. order) :-0.1057117E+00 (-0.1083365E-02)
number of electron 674.0000009 magnetization 1.0553992
augmentation part 200.0598437 magnetization 1.1733443
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.566911 electrons x Angstroem
Tr[quadrupol] -14421.945230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009402 eV
added-field ion interaction -42.012671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23951E+00 rms(broyden)= 0.23951E+00
rms(prec ) = 0.26157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4512
22.8340 2.2906 2.2906 2.3486 2.3486 1.6544 1.3291 1.3291 0.9057 0.9057
0.7570 0.7570 0.5603 0.5603 0.6264 0.5376 0.5376 0.4643 0.1195 0.3494
0.3494 0.3100 0.3070 0.3070 0.2463 0.2511 0.2511 0.1985 0.1942 0.1837
0.1693 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.63023069
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403551.73657691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.20573898
PAW double counting = 61639.48683321 -60017.29846016
entropy T*S EENTRO = 0.00063262
eigenvalues EBANDS = -2264.72999923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22504094 eV
energy without entropy = -415.22567356 energy(sigma->0) = -415.22525182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10887
total energy-change (2. order) :-0.2571241E+00 (-0.9270174E-03)
number of electron 674.0000009 magnetization 1.0420895
augmentation part 200.0757447 magnetization 1.1439144
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.547588 electrons x Angstroem
Tr[quadrupol] -14421.615358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008772 eV
added-field ion interaction -42.214476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18736E+00 rms(broyden)= 0.18736E+00
rms(prec ) = 0.20235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4551
23.4470 2.2723 2.2723 2.3366 2.3366 1.8708 1.3603 1.3603 1.0219 1.0219
0.7527 0.7527 0.5603 0.5603 0.6551 0.6551 0.5392 0.5392 0.1195 0.3536
0.3536 0.3176 0.3176 0.2971 0.2971 0.2531 0.2467 0.2397 0.1985 0.1942
0.1837 0.1675 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.42905574
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403539.71574672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83168692
PAW double counting = 61655.41516115 -60033.45169565
entropy T*S EENTRO = 0.00021040
eigenvalues EBANDS = -2276.20739679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48216507 eV
energy without entropy = -415.48237548 energy(sigma->0) = -415.48223521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.3036867E+00 (-0.9643829E-03)
number of electron 674.0000009 magnetization 1.1135206
augmentation part 200.1029024 magnetization 1.1858213
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.509772 electrons x Angstroem
Tr[quadrupol] -14421.228382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007602 eV
added-field ion interaction -37.778193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14524E+00 rms(broyden)= 0.14524E+00
rms(prec ) = 0.15728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
23.5539 2.2574 2.2574 2.4625 2.4625 2.0032 1.3228 1.3228 1.0644 1.0644
0.7617 0.7617 0.5603 0.5603 0.6870 0.6870 0.5194 0.5194 0.1195 0.3850
0.3850 0.3359 0.3359 0.3019 0.3019 0.2974 0.2516 0.2467 0.2359 0.1985
0.1942 0.1837 0.1673 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.86650780
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403520.60561711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39298897
PAW double counting = 61662.80450897 -60040.98307857
entropy T*S EENTRO = -0.00065834
eigenvalues EBANDS = -2299.47706333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78585174 eV
energy without entropy = -415.78519340 energy(sigma->0) = -415.78563229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10600
total energy-change (2. order) :-0.1820623E+00 (-0.4567347E-03)
number of electron 674.0000009 magnetization 1.2939696
augmentation part 200.1192141 magnetization 1.3262119
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.477225 electrons x Angstroem
Tr[quadrupol] -14420.871948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006663 eV
added-field ion interaction -33.942334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12058E+00 rms(broyden)= 0.12058E+00
rms(prec ) = 0.13133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4217
23.4514 2.5913 2.5913 2.2564 2.2564 2.0634 1.3514 1.3514 1.0863 1.0863
0.7871 0.7871 0.7094 0.7094 0.5604 0.5604 0.5519 0.5026 0.5026 0.1195
0.3714 0.3486 0.3486 0.3072 0.3072 0.3056 0.2527 0.2527 0.2471 0.2335
0.1985 0.1942 0.1837 0.1673 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.70330739
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403505.16660793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12741855
PAW double counting = 61668.83654542 -60047.08409951
entropy T*S EENTRO = -0.00114229
eigenvalues EBANDS = -2318.59989550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96791401 eV
energy without entropy = -415.96677172 energy(sigma->0) = -415.96753324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10857
total energy-change (2. order) :-0.1313412E+00 (-0.4286110E-03)
number of electron 674.0000009 magnetization 1.8068067
augmentation part 200.1346751 magnetization 1.7761536
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.436874 electrons x Angstroem
Tr[quadrupol] -14420.394357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005584 eV
added-field ion interaction -29.768942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10178E+00 rms(broyden)= 0.10178E+00
rms(prec ) = 0.11127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
23.1509 2.8116 2.8116 2.2607 2.2607 2.1255 1.4431 1.4431 1.1261 1.1261
0.8132 0.8132 0.7540 0.7540 0.5604 0.5604 0.6050 0.5396 0.5396 0.4299
0.1195 0.3481 0.3481 0.3203 0.3073 0.3073 0.2865 0.2525 0.2467 0.2372
0.1985 0.1942 0.1837 0.1781 0.1673 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.87777808
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403487.61752824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92018450
PAW double counting = 61676.26507614 -60054.56227916
entropy T*S EENTRO = -0.00126865
eigenvalues EBANDS = -2340.19777777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09925522 eV
energy without entropy = -416.09798657 energy(sigma->0) = -416.09883234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12563
total energy-change (2. order) :-0.1484324E+00 (-0.1272359E-02)
number of electron 674.0000009 magnetization 2.1248589
augmentation part 200.1645733 magnetization 1.9424835
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.342718 electrons x Angstroem
Tr[quadrupol] -14419.175944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003436 eV
added-field ion interaction -22.330540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67016E-01 rms(broyden)= 0.67012E-01
rms(prec ) = 0.72109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4126
22.8328 3.1648 3.1648 2.2578 2.2578 2.2318 1.4279 1.4279 1.3076 1.3076
0.8004 0.8004 0.8246 0.8246 0.5603 0.5603 0.6118 0.6118 0.5495 0.5495
0.1195 0.3547 0.3547 0.3301 0.3301 0.3041 0.3041 0.2826 0.2522 0.2467
0.2359 0.1985 0.1942 0.1837 0.1643 0.1672 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.31832730
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403449.46664352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62966293
PAW double counting = 61693.21735533 -60071.60678517
entropy T*S EENTRO = -0.00126500
eigenvalues EBANDS = -2385.55489937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24768764 eV
energy without entropy = -416.24642264 energy(sigma->0) = -416.24726597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13040
total energy-change (2. order) :-0.7521457E-01 (-0.1504933E-02)
number of electron 674.0000009 magnetization 1.8318638
augmentation part 200.1982857 magnetization 1.5394132
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.238548 electrons x Angstroem
Tr[quadrupol] -14417.673562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001665 eV
added-field ion interaction -14.119615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71159E-01 rms(broyden)= 0.71154E-01
rms(prec ) = 0.72629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
22.8811 3.4207 3.4207 2.5422 2.2668 2.2668 1.7794 1.3585 1.3585 1.1874
0.7946 0.7946 0.8395 0.8395 0.7750 0.5603 0.5603 0.7093 0.5264 0.5264
0.1195 0.4089 0.3442 0.3442 0.3472 0.3084 0.3038 0.3038 0.2745 0.2525
0.2467 0.2360 0.1985 0.1942 0.1837 0.1643 0.1669 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.53102350
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403404.10025862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40690767
PAW double counting = 61710.81662906 -60089.30893275
entropy T*S EENTRO = -0.00031020
eigenvalues EBANDS = -2438.88452075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32290221 eV
energy without entropy = -416.32259201 energy(sigma->0) = -416.32279881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12361
total energy-change (2. order) :-0.5097105E-01 (-0.1002989E-02)
number of electron 674.0000009 magnetization 1.0244272
augmentation part 200.2239184 magnetization 0.7534433
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.161505 electrons x Angstroem
Tr[quadrupol] -14416.417100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000763 eV
added-field ion interaction -8.595730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71661E-01 rms(broyden)= 0.71658E-01
rms(prec ) = 0.73625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4516
23.3109 5.3954 2.2813 2.2813 2.4501 2.4501 2.3071 1.3720 1.3720 1.1567
1.1567 0.8064 0.8064 0.7752 0.7752 0.5603 0.5603 0.7037 0.5442 0.5442
0.5266 0.1195 0.3623 0.3489 0.3489 0.3263 0.3054 0.3054 0.2910 0.2596
0.2524 0.2466 0.2357 0.1985 0.1942 0.1837 0.1643 0.1677 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.05581088
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403367.33449405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24934012
PAW double counting = 61723.12818802 -60101.70505606
entropy T*S EENTRO = -0.00041190
eigenvalues EBANDS = -2480.98381013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37387326 eV
energy without entropy = -416.37346136 energy(sigma->0) = -416.37373596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11470
total energy-change (2. order) :-0.8430502E-01 (-0.6062262E-03)
number of electron 674.0000009 magnetization 0.4792706
augmentation part 200.2329710 magnetization 0.3494826
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.125330 electrons x Angstroem
Tr[quadrupol] -14415.678209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000460 eV
added-field ion interaction -5.922511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47311E-01 rms(broyden)= 0.47310E-01
rms(prec ) = 0.48960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
23.5446 5.6889 2.8100 2.2847 2.2847 2.2588 2.2588 1.3784 1.3784 1.2669
1.2669 0.8124 0.8124 0.7865 0.7865 0.5603 0.5603 0.6784 0.6004 0.5517
0.5517 0.1195 0.3971 0.3971 0.3455 0.3455 0.3201 0.3046 0.3046 0.2865
0.2523 0.2523 0.2470 0.2357 0.1985 0.1942 0.1837 0.1643 0.1677 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.72933301
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403347.00184341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11715999
PAW double counting = 61729.31043873 -60107.91496283
entropy T*S EENTRO = -0.00133159
eigenvalues EBANDS = -2503.91353205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45817828 eV
energy without entropy = -416.45684669 energy(sigma->0) = -416.45773442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10892
total energy-change (2. order) :-0.5832477E-01 (-0.3196659E-03)
number of electron 674.0000009 magnetization 0.2520566
augmentation part 200.2286888 magnetization 0.2279624
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.119972 electrons x Angstroem
Tr[quadrupol] -14415.414546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction -5.311383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33386E-01 rms(broyden)= 0.33385E-01
rms(prec ) = 0.35995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4535
23.7419 5.5386 3.1711 2.2854 2.2854 2.3595 2.3595 1.4224 1.4224 1.3472
1.3472 0.8098 0.8098 0.8169 0.8169 0.5603 0.5603 0.7502 0.7502 0.5628
0.5304 0.5304 0.4032 0.1195 0.3465 0.3465 0.3335 0.3107 0.3053 0.3053
0.2852 0.2521 0.2462 0.2486 0.2359 0.1985 0.1942 0.1837 0.1643 0.1677
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.34049948
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403341.62948729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05904958
PAW double counting = 61730.99238093 -60109.57834307
entropy T*S EENTRO = -0.00161999
eigenvalues EBANDS = -2509.91554255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51650305 eV
energy without entropy = -416.51488307 energy(sigma->0) = -416.51596306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11315
total energy-change (2. order) :-0.6476971E-01 (-0.4024434E-03)
number of electron 674.0000009 magnetization -0.0059541
augmentation part 200.2185716 magnetization 0.0098303
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.118821 electrons x Angstroem
Tr[quadrupol] -14415.166350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000413 eV
added-field ion interaction -4.905898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24561E-01 rms(broyden)= 0.24561E-01
rms(prec ) = 0.27927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4788
24.2466 6.2679 2.7705 2.7705 2.6511 2.2869 2.2869 1.4198 1.4198 1.4133
1.4133 0.9280 0.9280 0.8071 0.8071 0.8057 0.8057 0.5603 0.5603 0.6273
0.5365 0.5365 0.4877 0.1195 0.3799 0.3476 0.3476 0.3053 0.3053 0.3200
0.3123 0.2797 0.2523 0.2473 0.2457 0.2357 0.1985 0.1942 0.1837 0.1643
0.1677 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.74599228
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403338.51872537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01118436
PAW double counting = 61728.99675182 -60107.51855540
entropy T*S EENTRO = -0.00157893
eigenvalues EBANDS = -2513.51290139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58127276 eV
energy without entropy = -416.57969383 energy(sigma->0) = -416.58074645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11570
total energy-change (2. order) :-0.4781757E-01 (-0.4053862E-03)
number of electron 674.0000009 magnetization -0.0540615
augmentation part 200.2129085 magnetization -0.0032341
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.114170 electrons x Angstroem
Tr[quadrupol] -14414.793886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction -4.713878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19985E-01 rms(broyden)= 0.19985E-01
rms(prec ) = 0.22205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4910
24.4045 7.1538 3.0412 3.0412 2.2864 2.2864 1.8745 1.8745 1.4037 1.4037
1.3081 1.3081 0.9218 0.8074 0.8074 0.7973 0.7973 0.5603 0.5603 0.6406
0.5424 0.5424 0.5198 0.4733 0.1195 0.3649 0.3474 0.3474 0.3239 0.3051
0.3051 0.3073 0.2790 0.2523 0.2470 0.2460 0.2357 0.1985 0.1942 0.1837
0.1643 0.1677 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.93804473
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403331.90262331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96290344
PAW double counting = 61725.18783707 -60103.66125688
entropy T*S EENTRO = -0.00152406
eigenvalues EBANDS = -2520.36903120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62909033 eV
energy without entropy = -416.62756627 energy(sigma->0) = -416.62858231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11281
total energy-change (2. order) :-0.4385170E-01 (-0.2169249E-03)
number of electron 674.0000009 magnetization 0.1111802
augmentation part 200.2119814 magnetization 0.1561649
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.109367 electrons x Angstroem
Tr[quadrupol] -14414.493401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000350 eV
added-field ion interaction -4.189257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16500E-01 rms(broyden)= 0.16500E-01
rms(prec ) = 0.17755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
24.2611 8.3216 3.2033 3.2033 2.2875 2.2875 2.0977 2.0977 1.3986 1.3986
1.3542 1.3542 0.8065 0.8065 0.8183 0.8183 0.8590 0.5603 0.5603 0.7134
0.7134 0.5340 0.5340 0.5170 0.1195 0.3805 0.3462 0.3462 0.3486 0.3058
0.3058 0.3149 0.3032 0.2788 0.2523 0.2472 0.2457 0.2357 0.1985 0.1942
0.1837 0.1643 0.1677 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.46269669
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403326.00854667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91398946
PAW double counting = 61723.94647299 -60102.41019326
entropy T*S EENTRO = -0.00153402
eigenvalues EBANDS = -2526.79238710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67294204 eV
energy without entropy = -416.67140801 energy(sigma->0) = -416.67243069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11720
total energy-change (2. order) :-0.5417412E-01 (-0.2142632E-03)
number of electron 674.0000009 magnetization 0.0071416
augmentation part 200.2103866 magnetization 0.0057553
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.108813 electrons x Angstroem
Tr[quadrupol] -14414.263991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000346 eV
added-field ion interaction -4.168025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12220E-01 rms(broyden)= 0.12220E-01
rms(prec ) = 0.13499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
24.2604 8.8304 2.0961 2.0961 2.7644 2.2153 2.2153 2.1448 1.2843 1.2843
0.7742 0.7742 0.9443 0.8376 0.8376 0.7975 0.5962 0.5962 0.5288 0.4510
0.4510 0.3769 0.3538 0.3538 0.1381 0.3156 0.3156 0.3100 0.2930 0.2783
0.2530 0.2478 0.2447 0.2356 0.1989 0.1943 0.1804 0.1648 0.1665 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.48393218
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403322.85977289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86238516
PAW double counting = 61724.40206037 -60102.87436798
entropy T*S EENTRO = -0.00163540
eigenvalues EBANDS = -2529.95627746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72711616 eV
energy without entropy = -416.72548075 energy(sigma->0) = -416.72657102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11213
total energy-change (2. order) :-0.2205623E-01 (-0.9990812E-04)
number of electron 674.0000009 magnetization 0.0657623
augmentation part 200.2039999 magnetization 0.0852758
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.133992 electrons x Angstroem
Tr[quadrupol] -14414.459372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000525 eV
added-field ion interaction -5.132521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88452E-02 rms(broyden)= 0.88436E-02
rms(prec ) = 0.10118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
24.1852 9.7039 2.1041 2.1041 2.7577 2.2890 2.2890 2.2549 1.2897 1.2897
1.1882 0.7729 0.7729 0.9177 0.8340 0.8340 0.6222 0.6222 0.5240 0.4891
0.4891 0.3800 0.3606 0.3606 0.1430 0.3199 0.3199 0.3255 0.1989 0.1944
0.1791 0.1652 0.1662 0.1677 0.2997 0.2796 0.2754 0.2359 0.2528 0.2439
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.51925769
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403329.38133163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86494498
PAW double counting = 61720.19805986 -60098.65544592
entropy T*S EENTRO = -0.00160505
eigenvalues EBANDS = -2522.50961218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74917238 eV
energy without entropy = -416.74756734 energy(sigma->0) = -416.74863737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) :-0.4525692E-01 (-0.6121362E-04)
number of electron 674.0000009 magnetization 0.0573610
augmentation part 200.2017317 magnetization 0.0571379
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.140590 electrons x Angstroem
Tr[quadrupol] -14414.446386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000578 eV
added-field ion interaction -5.385245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60476E-02 rms(broyden)= 0.60469E-02
rms(prec ) = 0.66612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5561
24.1512 10.4710 2.1034 2.1034 2.7552 2.3647 2.3647 2.3224 1.4884 1.2895
1.2895 0.7732 0.7732 0.9492 0.8807 0.8807 0.6508 0.6508 0.5513 0.5513
0.5233 0.1368 0.3819 0.3819 0.3558 0.3558 0.1804 0.1648 0.1665 0.1677
0.1944 0.1989 0.3190 0.3190 0.3199 0.2989 0.2810 0.2635 0.2528 0.2358
0.2475 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.26648045
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403329.99620060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82318026
PAW double counting = 61720.49644116 -60098.96577491
entropy T*S EENTRO = -0.00167318
eigenvalues EBANDS = -2521.63344234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79442930 eV
energy without entropy = -416.79275612 energy(sigma->0) = -416.79387157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10556
total energy-change (2. order) :-0.3370015E-01 (-0.3317666E-04)
number of electron 674.0000009 magnetization 0.0312281
augmentation part 200.2005748 magnetization 0.0272120
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.149310 electrons x Angstroem
Tr[quadrupol] -14414.475096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000652 eV
added-field ion interaction -5.719266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48267E-02 rms(broyden)= 0.48261E-02
rms(prec ) = 0.54069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5607
24.1091 11.1271 2.1036 2.1036 2.4805 2.4805 2.6828 2.5481 1.6381 1.2793
1.2793 1.0864 0.7743 0.7743 0.8762 0.8762 0.6939 0.6939 0.5813 0.5813
0.5230 0.1410 0.3874 0.3943 0.3571 0.3571 0.3522 0.1800 0.1654 0.1661
0.1677 0.1990 0.1945 0.3184 0.3184 0.3072 0.2959 0.2807 0.2360 0.2575
0.2439 0.2468 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.93238524
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403331.13886781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79300295
PAW double counting = 61719.70936431 -60098.18079876
entropy T*S EENTRO = -0.00170965
eigenvalues EBANDS = -2520.15806560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82812945 eV
energy without entropy = -416.82641980 energy(sigma->0) = -416.82755956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9950
total energy-change (2. order) :-0.1596203E-01 (-0.1805816E-04)
number of electron 674.0000009 magnetization 0.0384738
augmentation part 200.2000645 magnetization 0.0363663
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.158577 electrons x Angstroem
Tr[quadrupol] -14414.521441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000736 eV
added-field ion interaction -6.074215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49685E-02 rms(broyden)= 0.49680E-02
rms(prec ) = 0.66094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5662
24.0277 11.6192 2.7824 2.7824 2.6017 2.6017 2.1083 2.1083 1.4898 1.4898
1.2696 1.2696 0.7732 0.7732 0.8518 0.8518 0.8178 0.6421 0.6421 0.5594
0.5594 0.5229 0.3948 0.3778 0.3572 0.3572 0.1426 0.1802 0.1659 0.1659
0.1677 0.1945 0.1990 0.3202 0.3202 0.3245 0.3035 0.2863 0.2801 0.2360
0.2528 0.2437 0.2502 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.57735338
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403332.47674490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77997299
PAW double counting = 61718.27659962 -60096.74222937
entropy T*S EENTRO = -0.00169353
eigenvalues EBANDS = -2518.47390955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84409148 eV
energy without entropy = -416.84239795 energy(sigma->0) = -416.84352697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9169
total energy-change (2. order) :-0.4207160E-02 (-0.8763879E-05)
number of electron 674.0000009 magnetization 0.0391388
augmentation part 200.1999642 magnetization 0.0332353
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.165060 electrons x Angstroem
Tr[quadrupol] -14414.490738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000797 eV
added-field ion interaction -7.800002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42633E-02 rms(broyden)= 0.42630E-02
rms(prec ) = 0.57955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
15.9069 7.4804 2.9351 1.8913 1.8913 2.3089 2.3089 1.6114 1.6114 1.4157
1.2502 0.7192 0.7192 0.8710 0.7117 0.7117 0.5754 0.5787 0.5250 0.4349
0.3685 0.3685 0.3700 0.3559 0.1636 0.1667 0.1677 0.1919 0.1919 0.1940
0.3184 0.3086 0.3086 0.3050 0.2769 0.2269 0.2388 0.2492 0.2492 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.85150433
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403333.64370625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77765331
PAW double counting = 61717.44569469 -60095.90741373
entropy T*S EENTRO = -0.00170225
eigenvalues EBANDS = -2515.58688861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84829864 eV
energy without entropy = -416.84659639 energy(sigma->0) = -416.84773122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7550
total energy-change (2. order) : 0.1899966E-02 (-0.2995426E-05)
number of electron 674.0000009 magnetization -0.0312237
augmentation part 200.2011577 magnetization -0.0364607
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.165145 electrons x Angstroem
Tr[quadrupol] -14414.456861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000798 eV
added-field ion interaction -9.282190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32437E-02 rms(broyden)= 0.32434E-02
rms(prec ) = 0.35132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
16.1101 7.7402 3.1443 1.8100 1.8100 2.2845 2.2845 1.6868 1.6868 1.5871
1.2114 0.8093 0.8093 0.8774 0.7207 0.7207 0.5801 0.5801 0.5049 0.5049
0.1127 0.4003 0.4003 0.3710 0.1953 0.1812 0.1647 0.1666 0.1677 0.3538
0.3281 0.3133 0.3085 0.3085 0.2272 0.2854 0.2755 0.2367 0.2486 0.2486
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.36931591
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403334.35961702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78155648
PAW double counting = 61717.36890373 -60095.83002228
entropy T*S EENTRO = -0.00166179
eigenvalues EBANDS = -2513.39143358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84639868 eV
energy without entropy = -416.84473689 energy(sigma->0) = -416.84584475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7771
total energy-change (2. order) :-0.2631470E-02 (-0.3952327E-05)
number of electron 674.0000009 magnetization -0.0323313
augmentation part 200.2005567 magnetization -0.0235264
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.169739 electrons x Angstroem
Tr[quadrupol] -14414.482725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000843 eV
added-field ion interaction -9.540400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24449E-02 rms(broyden)= 0.24446E-02
rms(prec ) = 0.28708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3302
16.1086 8.9003 3.6598 1.8675 1.8675 2.3441 2.3441 1.8745 1.6064 1.6064
1.3494 0.9731 0.7891 0.7891 0.7122 0.7122 0.6429 0.6429 0.5898 0.5319
0.4547 0.1196 0.3894 0.3894 0.1809 0.1650 0.1665 0.1677 0.1952 0.3531
0.3531 0.3274 0.3116 0.3116 0.3102 0.2276 0.2802 0.2749 0.2364 0.2483
0.2483 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.11106042
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403335.15363642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78034480
PAW double counting = 61717.21342486 -60095.67558341
entropy T*S EENTRO = -0.00168144
eigenvalues EBANDS = -2512.33951882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84903015 eV
energy without entropy = -416.84734870 energy(sigma->0) = -416.84846966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7747
total energy-change (2. order) :-0.1576253E-02 (-0.3488622E-05)
number of electron 674.0000009 magnetization -0.0261838
augmentation part 200.2001770 magnetization -0.0181374
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.173841 electrons x Angstroem
Tr[quadrupol] -14414.510824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000884 eV
added-field ion interaction -9.770950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24357E-02 rms(broyden)= 0.24355E-02
rms(prec ) = 0.28707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3269
16.2140 8.8658 3.9148 1.8624 1.8624 2.3838 2.3838 1.8535 1.6331 1.6331
1.3915 1.0812 0.7790 0.7790 0.8751 0.7113 0.7113 0.5834 0.5763 0.5763
0.4706 0.4706 0.1212 0.4056 0.1650 0.1665 0.1678 0.1808 0.1946 0.3677
0.3545 0.3217 0.3217 0.3117 0.3036 0.3036 0.2268 0.2783 0.2733 0.2363
0.2484 0.2484 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.88046936
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403336.12047810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78200260
PAW double counting = 61717.38388588 -60095.84751648
entropy T*S EENTRO = -0.00169528
eigenvalues EBANDS = -2511.14383425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85060640 eV
energy without entropy = -416.84891112 energy(sigma->0) = -416.85004131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6615
total energy-change (2. order) :-0.3451498E-03 (-0.9438643E-06)
number of electron 674.0000009 magnetization -0.0179448
augmentation part 200.2004814 magnetization -0.0115896
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.175725 electrons x Angstroem
Tr[quadrupol] -14414.534875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000903 eV
added-field ion interaction -9.876846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17577E-02 rms(broyden)= 0.17575E-02
rms(prec ) = 0.18481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3298
16.2941 9.1456 4.1042 1.8497 1.8497 2.3967 2.3967 1.8007 1.6983 1.6983
1.5087 1.3056 0.7824 0.7824 0.9295 0.7060 0.7060 0.6072 0.6072 0.5828
0.5191 0.1083 0.4277 0.4277 0.3971 0.1648 0.1665 0.1678 0.1811 0.1947
0.3603 0.3365 0.3272 0.3065 0.3065 0.3087 0.3034 0.2269 0.2783 0.2721
0.2361 0.2483 0.2483 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.77455391
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403336.71405237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78271954
PAW double counting = 61717.45748461 -60095.92295130
entropy T*S EENTRO = -0.00168587
eigenvalues EBANDS = -2510.44357994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85095155 eV
energy without entropy = -416.84926568 energy(sigma->0) = -416.85038959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6028
total energy-change (2. order) :-0.1541963E-03 (-0.5319877E-06)
number of electron 674.0000009 magnetization -0.0046997
augmentation part 200.2006497 magnetization -0.0002276
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.177293 electrons x Angstroem
Tr[quadrupol] -14414.554790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000920 eV
added-field ion interaction -9.965004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12362E-02 rms(broyden)= 0.12358E-02
rms(prec ) = 0.13122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
13.0008 8.7937 4.0890 2.3534 2.3534 1.8294 1.8294 1.6870 1.4937 1.4937
1.2827 0.9054 0.7142 0.7142 0.7134 0.7134 0.6239 0.6000 0.5008 0.5008
0.1325 0.4105 0.3900 0.3900 0.1798 0.1654 0.1654 0.1678 0.3535 0.3288
0.3131 0.3131 0.2830 0.2788 0.2310 0.2660 0.2365 0.2493 0.2493 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.68638040
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403337.22382478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78344906
PAW double counting = 61717.58206174 -60096.04886748
entropy T*S EENTRO = -0.00168477
eigenvalues EBANDS = -2509.84517978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85110574 eV
energy without entropy = -416.84942097 energy(sigma->0) = -416.85054415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6220
total energy-change (2. order) :-0.8312161E-04 (-0.3655414E-06)
number of electron 674.0000009 magnetization 0.0097019
augmentation part 200.2005397 magnetization 0.0113481
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.178449 electrons x Angstroem
Tr[quadrupol] -14414.539480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000932 eV
added-field ion interaction -10.562374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86429E-03 rms(broyden)= 0.86378E-03
rms(prec ) = 0.11500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2988
12.8819 9.6550 4.1199 2.4481 2.4481 1.7863 1.7863 1.6797 1.6797 1.5505
1.2842 0.9452 0.7188 0.7188 0.7261 0.7261 0.6607 0.6607 0.5840 0.4870
0.4870 0.3896 0.3896 0.3601 0.1256 0.1798 0.1653 0.1653 0.1678 0.3292
0.3157 0.3117 0.3024 0.2804 0.2721 0.2303 0.2363 0.2517 0.2517 0.2488
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.08899816
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403337.56489330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78418491
PAW double counting = 61717.65911077 -60096.12564612
entropy T*S EENTRO = -0.00169047
eigenvalues EBANDS = -2508.90781270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85118887 eV
energy without entropy = -416.84949839 energy(sigma->0) = -416.85062537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5904
total energy-change (2. order) :-0.1598652E-03 (-0.3461482E-06)
number of electron 674.0000009 magnetization 0.0054589
augmentation part 200.2003278 magnetization 0.0038225
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.179305 electrons x Angstroem
Tr[quadrupol] -14414.522724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000941 eV
added-field ion interaction -11.148027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62983E-03 rms(broyden)= 0.62916E-03
rms(prec ) = 0.80474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2971
13.2655 9.4953 4.2762 2.4535 2.4535 1.7402 1.7402 1.8087 1.8087 1.5233
1.2519 1.1667 0.7182 0.7182 0.8479 0.6959 0.6959 0.6815 0.5541 0.5018
0.5018 0.1253 0.3931 0.3931 0.3858 0.1799 0.1653 0.1653 0.1678 0.3490
0.3167 0.3116 0.3116 0.3063 0.2285 0.2805 0.2724 0.2361 0.2490 0.2490
0.2486 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.50333639
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403337.88216379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78487882
PAW double counting = 61717.78209504 -60096.24815416
entropy T*S EENTRO = -0.00169572
eigenvalues EBANDS = -2508.00620518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85134873 eV
energy without entropy = -416.84965301 energy(sigma->0) = -416.85078349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) :-0.9486161E-04 (-0.1109403E-06)
number of electron 674.0000009 magnetization 0.0002513
augmentation part 200.2003706 magnetization -0.0006559
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.179819 electrons x Angstroem
Tr[quadrupol] -14414.532592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000946 eV
added-field ion interaction -11.179964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30847E-03 rms(broyden)= 0.30710E-03
rms(prec ) = 0.36101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3020
13.2784 9.5320 4.3436 2.4493 2.4493 1.7332 1.7332 2.0492 2.0492 1.6467
1.3719 1.1958 0.9030 0.7226 0.7226 0.7123 0.7123 0.6542 0.6349 0.5614
0.5016 0.5016 0.1153 0.3920 0.3920 0.3778 0.1648 0.1658 0.1678 0.1803
0.3391 0.3155 0.3117 0.3054 0.2968 0.2263 0.2803 0.2725 0.2359 0.2500
0.2500 0.2427 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.47139340
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403338.10379103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78492904
PAW double counting = 61717.71843095 -60096.18436093
entropy T*S EENTRO = -0.00169358
eigenvalues EBANDS = -2507.75291131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85144359 eV
energy without entropy = -416.84975002 energy(sigma->0) = -416.85087907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4099
total energy-change (2. order) :-0.9945333E-04 (-0.1250570E-06)
number of electron 674.0000009 magnetization 0.0010274
augmentation part 200.2004459 magnetization 0.0011648
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.180503 electrons x Angstroem
Tr[quadrupol] -14414.513233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000953 eV
added-field ion interaction -11.761096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20605E-03 rms(broyden)= 0.20403E-03
rms(prec ) = 0.25258E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
13.2542 9.5671 4.6086 2.5883 2.5883 1.7839 1.7839 2.3143 1.7940 1.7940
1.3763 1.1960 0.7217 0.7217 0.9028 0.7931 0.7150 0.7150 0.6874 0.5535
0.5535 0.4745 0.4745 0.1169 0.3902 0.3902 0.3744 0.1648 0.1660 0.1679
0.1805 0.3371 0.2237 0.3169 0.3121 0.3038 0.2930 0.2809 0.2726 0.2540
0.2358 0.2475 0.2422 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.89025436
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403338.29127997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78489417
PAW double counting = 61717.59136091 -60096.05678972
entropy T*S EENTRO = -0.00169143
eigenvalues EBANDS = -2506.98485124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85154305 eV
energy without entropy = -416.84985162 energy(sigma->0) = -416.85097924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4603
total energy-change (2. order) :-0.4661209E-04 (-0.1390550E-06)
number of electron 674.0000009 magnetization 0.0017111
augmentation part 200.2005093 magnetization 0.0015799
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.179437 electrons x Angstroem
Tr[quadrupol] -14414.873412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000942 eV
added-field ion interaction -4.731761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11411E-02 rms(broyden)= 0.11407E-02
rms(prec ) = 0.17038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
11.2247 7.8017 4.2850 2.5861 2.5861 1.9854 1.2033 1.2033 1.3596 1.2348
1.2348 1.0607 1.0607 0.8750 0.0194 0.7096 0.7096 0.5415 0.5415 0.6499
0.5514 0.4557 0.4557 0.3922 0.1641 0.1677 0.1666 0.2045 0.3647 0.3372
0.3239 0.3102 0.3008 0.3008 0.2799 0.2733 0.2351 0.2415 0.2460 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.91960015
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403338.46143527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78506765
PAW double counting = 61717.54657553 -60096.01172084
entropy T*S EENTRO = -0.00168967
eigenvalues EBANDS = -2513.84454708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85158966 eV
energy without entropy = -416.84989999 energy(sigma->0) = -416.85102643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2626
total energy-change (2. order) :-0.8351017E-05 (-0.1447809E-07)
number of electron 674.0000009 magnetization 0.0017111
augmentation part 200.2005093 magnetization 0.0015799
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.178732 electrons x Angstroem
Tr[quadrupol] -14415.061330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000935 eV
added-field ion interaction -0.980289 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.67107988
Ewald energy TEWEN = 353408.26592656
-Hartree energ DENC = -403338.42337571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78504043
PAW double counting = 61717.56470978 -60096.02992845
entropy T*S EENTRO = -0.00168895
eigenvalues EBANDS = -2517.63399486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85159801 eV
energy without entropy = -416.84990906 energy(sigma->0) = -416.85103503
--------------------------------------------------------------------------------------------------------
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 -73.8323 2 -73.8232 3 -73.8251 4 -73.8329 5 -73.8328
6 -73.8335 7 -73.8300 8 -73.8381 9 -73.8410 10 -73.8217
11 -73.8329 12 -73.8208 13 -73.8366 14 -73.8297 15 -73.8361
16 -73.8268 17 -74.3450 18 -74.3573 19 -74.3434 20 -74.3456
21 -74.3423 22 -74.3564 23 -74.3428 24 -74.3639 25 -74.3492
26 -74.3451 27 -74.3486 28 -74.3446 29 -74.3549 30 -74.3514
31 -74.3515 32 -74.3578 33 -74.3760 34 -74.3464 35 -74.3703
36 -74.3522 37 -74.3421 38 -74.3348 39 -74.3453 40 -74.3463
41 -74.3516 42 -74.3470 43 -74.3526 44 -74.3477 45 -74.3324
46 -74.3466 47 -74.3705 48 -74.3363 49 -73.8542 50 -73.8118
51 -73.8617 52 -73.8264 53 -73.8890 54 -73.8043 55 -73.8425
56 -73.8325 57 -73.8288 58 -73.8296 59 -73.8290 60 -73.8300
61 -73.8446 62 -73.8815 63 -73.8197 64 -73.8364 65 -40.1522
66 -39.5936 67 -39.5314 68 -40.0034 69 -76.7782 70 -76.3059
71 -76.5409 72 -76.3268 73 -94.8775
E-fermi : -0.1805 XC(G=0): -5.1498 alpha+bet : -5.3853
Fermi energy: -0.1805007331
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5411 1.00000
2 -21.0810 1.00000
3 -20.8448 1.00000
4 -20.6779 1.00000
5 -10.6521 1.00000
6 -9.8834 1.00000
7 -9.7638 1.00000
8 -8.5340 1.00000
9 -8.4171 1.00000
10 -7.9476 1.00000
11 -7.9447 1.00000
12 -7.9425 1.00000
13 -7.9401 1.00000
14 -7.9369 1.00000
15 -7.9328 1.00000
16 -7.3131 1.00000
17 -7.2582 1.00000
18 -7.0173 1.00000
19 -7.0128 1.00000
20 -7.0090 1.00000
21 -6.9153 1.00000
22 -6.8722 1.00000
23 -6.8686 1.00000
24 -6.8674 1.00000
25 -6.8661 1.00000
26 -6.8579 1.00000
27 -6.8490 1.00000
28 -6.8461 1.00000
29 -6.8442 1.00000
30 -6.8119 1.00000
31 -6.6864 1.00000
32 -6.5596 1.00000
33 -6.4102 1.00000
34 -6.4068 1.00000
35 -6.4055 1.00000
36 -6.1277 1.00000
37 -6.1182 1.00000
38 -6.1095 1.00000
39 -6.1074 1.00000
40 -6.1024 1.00000
41 -6.1004 1.00000
42 -6.0981 1.00000
43 -6.0972 1.00000
44 -6.0954 1.00000
45 -6.0946 1.00000
46 -6.0908 1.00000
47 -6.0901 1.00000
48 -6.0875 1.00000
49 -6.0839 1.00000
50 -6.0833 1.00000
51 -6.0088 1.00000
52 -6.0021 1.00000
53 -5.9968 1.00000
54 -5.9484 1.00000
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spin component 2
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335 -0.3409 1.00003
336 -0.3395 1.00003
337 -0.3331 1.00007
338 -0.3291 1.00011
339 -0.3218 1.00024
340 -0.3116 1.00066
341 -0.3063 1.00108
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343 -0.2476 1.03365
344 -0.0699 -0.00379
345 -0.0658 -0.00276
346 -0.0605 -0.00179
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380 2.6548 0.00000
381 2.7160 0.00000
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383 2.8118 0.00000
384 3.1219 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
-6.678 0.000 0.000 -0.012 -0.000 -6.776 0.000 0.000
0.000 -6.560 -0.001 0.000 -0.011 0.000 -6.660 -0.001
0.000 -0.001 -6.552 0.000 0.000 0.000 -0.001 -6.653
-0.012 0.000 0.000 -6.561 0.000 -0.012 0.000 0.000
-0.000 -0.011 0.000 0.000 -6.678 -0.000 -0.010 0.000
-6.776 0.000 0.000 -0.012 -0.000 -6.857 0.000 0.000
0.000 -6.660 -0.001 0.000 -0.010 0.000 -6.745 -0.001
0.000 -0.001 -6.653 0.000 0.000 0.000 -0.001 -6.738
-0.012 0.000 0.000 -6.662 0.000 -0.012 0.000 0.000
-0.000 -0.010 0.000 0.000 -6.776 -0.000 -0.010 0.000
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 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) -37.71761
E6 (eV) : -19.9437
E8 (eV) : -17.7739
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65230 1353.65230 1353.65230
Ewald 388943.50891388330.80702************ -438.33864 -155.78533 49.81646
Hartree399206.11867398702.89251************ -283.91792 -158.06918 60.12627
E(xc) -2991.02799 -2991.32354 -3010.07259 -0.57099 -0.10327 -0.03116
Local ************************806256.85860 697.41894 308.60134 -114.21231
n-local 307.00479 306.12815 242.28859 -0.07634 2.19605 -0.01341
augment 3336.24088 3336.52331 3451.18201 0.79146 -0.35977 -0.27937
Kinetic 9860.98229 9853.62021 10173.80504 23.72571 2.74604 3.55185
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69027 -39.62786 -26.71623 0.02326 0.02113 -0.01905
-------------------------------------------------------------------------------------
Total -67.37405 -65.53576 3.86597 -0.94451 -0.75301 -1.06074
in kB -34.90360 -33.95126 2.00280 -0.48931 -0.39010 -0.54952
external pressure = -22.28 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.599E+01 -.513E+02 -.262E+04 0.605E+01 0.514E+02 0.262E+04 -.528E-01 -.105E+00 0.901E+00 -.172E-02 0.153E-02 0.286E-01
-.361E+02 -.293E+02 -.261E+04 0.362E+02 0.293E+02 0.261E+04 -.300E-01 -.279E-01 0.919E+00 0.172E-02 -.104E-04 0.302E-01
-.498E+02 0.667E+02 -.274E+03 0.534E+02 -.729E+02 0.274E+03 -.356E+01 0.659E+01 -.103E+01 0.744E-05 0.278E-04 -.246E-02
-.455E+02 -.568E+02 -.266E+03 0.483E+02 0.602E+02 0.263E+03 -.290E+01 -.391E+01 0.406E+01 0.110E-04 0.531E-04 -.196E-02
-.341E+02 0.282E+02 -.316E+03 0.405E+02 -.313E+02 0.319E+03 -.670E+01 0.325E+01 -.272E+01 -.343E-03 0.176E-03 -.258E-02
0.190E+02 -.912E+02 -.331E+03 -.193E+02 0.986E+02 0.334E+03 0.193E+00 -.762E+01 -.266E+01 -.909E-04 -.153E-03 -.262E-02
-.277E+02 -.972E+02 -.171E+04 -.361E+01 0.108E+03 0.172E+04 0.315E+02 -.979E+01 -.143E+02 -.879E-04 0.139E-04 -.146E-01
0.163E+03 -.555E+01 -.182E+04 -.194E+03 -.166E+02 0.180E+04 0.320E+02 0.224E+02 0.218E+02 -.514E-03 0.716E-03 -.153E-01
-.204E+03 0.275E+03 -.159E+04 0.229E+03 -.316E+03 0.157E+04 -.240E+02 0.390E+02 0.170E+02 0.616E-04 0.543E-05 -.152E-01
0.264E+03 -.955E+01 -.162E+04 -.311E+03 0.122E+02 0.162E+04 0.478E+02 -.291E+01 0.106E+01 -.969E-04 0.179E-03 -.155E-01
-.151E+03 -.155E+03 -.171E+04 0.155E+03 0.161E+03 0.172E+04 -.519E+01 -.470E+01 -.555E+01 0.663E-04 0.221E-04 -.152E-01
-----------------------------------------------------------------------------------------------
-.691E+02 -.428E+02 -.221E+02 -.108E-11 -.369E-12 -.171E-10 0.691E+02 0.428E+02 0.182E+02 -.891E-03 0.104E-02 0.388E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00201 6.36600 0.01944 0.001431 -0.001940 -0.008648
9.61870 8.76649 0.01620 0.000730 -0.002047 -0.001297
8.23235 6.36676 0.01822 0.000556 -0.000847 -0.009774
6.84444 8.76703 0.02562 0.000414 -0.002759 -0.007202
12.38726 3.96455 0.02053 0.003971 -0.001876 -0.008267
11.00380 1.56229 0.03048 0.000952 -0.000777 0.000517
9.61786 3.96433 0.02160 0.000513 -0.001962 -0.011013
2.68872 1.56543 0.02150 0.000680 0.002535 -0.001856
15.16011 8.76631 0.03073 0.003403 -0.001472 -0.004811
13.77205 6.36749 0.01635 0.002793 -0.001822 -0.003270
12.38733 8.76584 0.02289 0.002609 -0.001963 0.000587
5.45893 6.36643 0.01562 0.002797 0.000379 -0.008025
8.23096 1.56244 0.02632 0.001787 -0.000738 -0.004754
6.84662 3.96360 0.01963 0.001465 -0.000675 -0.012646
5.46000 1.56312 0.02543 0.000887 -0.001434 -0.005763
4.07335 3.96406 0.01571 -0.000031 -0.000056 -0.011775
12.38791 7.16111 2.31720 0.002592 -0.001489 -0.005314
11.00388 4.75767 2.31591 0.004183 -0.000403 -0.016737
9.61868 7.16404 2.31326 0.004608 -0.003065 -0.011203
13.77410 4.76035 2.30760 0.004427 -0.001463 -0.005524
11.00372 9.56090 2.32309 0.003107 0.004183 -0.005936
4.07756 2.36200 2.31886 0.003531 0.004319 -0.001772
8.23465 9.56579 2.31391 -0.003139 0.008951 -0.019187
12.39298 2.35859 2.32237 -0.004159 0.003436 -0.000211
8.23200 4.76029 2.31051 -0.002725 -0.003154 -0.014502
6.84378 7.16130 2.31271 -0.000454 -0.003809 -0.009007
5.45881 4.75928 2.30614 -0.003741 -0.001154 -0.017213
15.16019 7.15920 2.31617 0.000325 -0.000600 -0.005546
9.61888 2.35615 2.32113 -0.003421 0.004471 -0.002373
13.77353 9.56068 2.32607 0.002029 -0.000165 -0.003414
6.84603 2.35929 2.32105 0.000980 0.002048 -0.010813
16.54724 9.55544 2.33382 -0.001192 0.004492 -0.006631
5.46115 3.15281 4.57226 -0.003594 -0.006351 -0.023654
4.06916 5.55334 4.55355 -0.006455 0.001775 -0.007468
2.68469 3.15290 4.57442 -0.003026 -0.000999 -0.010919
12.38433 5.55114 4.56786 0.002945 0.002484 -0.011088
6.84639 0.75654 4.58617 -0.000516 -0.002765 -0.009914
11.00235 7.95756 4.57966 0.003055 0.001092 -0.012117
4.07311 0.75868 4.58138 0.001847 0.003184 -0.010186
13.77385 7.96198 4.57633 0.001480 0.003261 -0.005367
9.62243 5.55311 4.56307 0.006176 0.003448 -0.045243
8.23937 3.15173 4.56956 -0.009938 -0.006254 -0.035153
6.84561 5.55513 4.55354 -0.010156 0.005554 -0.037571
11.00568 3.14665 4.57766 0.013066 -0.006862 -0.032339
8.23117 7.97306 4.55914 -0.001535 0.031546 -0.051512
1.30054 0.75525 4.58540 -0.003520 0.005165 -0.008789
5.45949 7.95181 4.58821 0.000575 0.003702 -0.015415
9.61842 0.75278 4.58979 0.000072 0.003017 -0.010080
6.84533 3.93873 6.83619 -0.029369 -0.011526 -0.098546
5.45603 1.54435 6.88427 -0.001604 -0.011685 -0.010493
4.05381 3.94086 6.84087 -0.012575 -0.008426 -0.017980
8.23129 1.54836 6.88704 0.002079 -0.005451 -0.027321
5.45513 6.35078 6.84342 -0.015257 0.016187 -0.015718
15.15412 8.75417 6.89115 -0.001926 0.003692 -0.011930
13.75424 6.35961 6.84162 -0.007336 -0.000243 -0.004345
12.38470 8.75584 6.88553 -0.003448 0.001783 -0.011700
2.68025 1.54569 6.88401 0.001818 0.000256 -0.015501
12.37878 3.95021 6.87630 0.012698 0.002823 -0.010643
10.99901 1.54891 6.89075 0.004925 -0.003144 -0.017278
9.62701 3.94630 6.86220 0.033741 0.005610 -0.103832
9.61652 8.75752 6.87909 0.003001 0.010752 -0.017166
8.24572 6.37873 6.80860 0.031284 0.016622 -0.029773
6.84657 8.75704 6.88363 -0.002268 0.008822 -0.016738
11.00131 6.35430 6.87561 0.002594 0.001325 -0.015418
8.22443 3.99091 9.49894 0.023598 0.425088 -0.968619
8.20987 5.45859 8.69901 -0.143890 -0.540312 0.432066
5.55286 4.87351 9.57722 -0.245565 0.098581 -0.039342
4.70795 6.17949 9.56180 -0.138140 -0.223222 -0.012617
7.73333 4.85184 9.37352 0.213026 0.695201 -0.686292
4.70812 5.25577 9.22986 0.406195 0.257835 0.324242
8.51202 3.27038 10.97657 0.608048 -1.410691 0.571399
6.38959 4.46825 11.49720 0.614510 -0.270980 0.722472
7.85484 4.41947 11.55924 -1.378518 0.900962 0.641268
-----------------------------------------------------------------------------------
total drift: -0.000266 0.000049 0.012633
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.5692036528 eV
energy without entropy= -454.5675147007 energy(sigma->0) = -454.56864067
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.214 7.202 7.792
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 0.375 0.214 7.202 7.792
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.276 7.194 7.835
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.194 7.835
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.197 7.836
41 0.367 0.274 7.199 7.839
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.199 7.840
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.203 7.842
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.198 7.836
49 0.369 0.215 7.218 7.802
50 0.374 0.213 7.205 7.793
51 0.367 0.213 7.210 7.789
52 0.375 0.214 7.203 7.793
53 0.364 0.216 7.209 7.789
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.208 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 0.376 0.217 7.213 7.806
61 0.376 0.216 7.201 7.793
62 0.386 0.229 7.221 7.837
63 0.375 0.214 7.204 7.793
64 0.375 0.216 7.203 7.794
65 1.143 0.701 0.375 2.219
66 1.126 0.648 0.317 2.091
67 1.145 0.628 0.342 2.115
68 1.170 0.619 0.346 2.134
69 0.149 0.638 0.000 0.787
70 0.148 0.637 0.000 0.785
71 0.154 0.630 0.000 0.784
72 0.155 0.623 0.000 0.778
73 0.523 0.691 0.109 1.323
--------------------------------------------------
tot 29.40 21.44 462.36 513.20
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): 5755.778
User time (sec): 4628.775
System time (sec): 1127.003
Elapsed time (sec): 5766.896
Maximum memory used (kb): 211984.
Average memory used (kb): N/A
Minor page faults: 493081
Major page faults: 9
Voluntary context switches: 3331