./iterations/neb0_image03_iter34_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 03:51:21
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 2 2.77 7 2.77 11 2.77 10 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.411 0.913 0.001- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 2 2.77 3 2.77 8 2.77 23 2.79 32 2.80
26 2.80
5 0.911 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 20 2.80 18 2.80
24 2.80
6 0.911 0.163 0.001- 4 2.77 8 2.77 9 2.77 5 2.77 13 2.77 7 2.77 29 2.80 24 2.80
32 2.81
7 0.661 0.413 0.001- 1 2.77 14 2.77 3 2.77 5 2.77 13 2.77 6 2.77 18 2.80 25 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 5 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 28 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80
20 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 12 2.77 16 2.77 15 2.77 3 2.77 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 16 2.77 13 2.77 14 2.77 21 2.80 22 2.80
31 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 27 2.80
22 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 21 2.77 18 2.77 28 2.77 30 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.76 41 2.77 29 2.77 25 2.77 17 2.77 19 2.77 24 2.77 44 2.77
20 2.77 5 2.80 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 38 2.76 21 2.77 17 2.77 23 2.77 26 2.77 18 2.77 25 2.77
41 2.78 3 2.80 1 2.80 2 2.81
20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 22 2.77 27 2.77 17 2.77 18 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.495 0.996 0.080- 39 2.76 23 2.77 38 2.77 19 2.77 30 2.77 17 2.77 31 2.77 22 2.77
37 2.78 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.77 31 2.77 27 2.77 39 2.77 35 2.77 24 2.77 20 2.77 21 2.77
23 2.77 15 2.80 16 2.80 8 2.80
23 0.245 0.996 0.080- 39 2.77 45 2.77 21 2.77 24 2.77 19 2.77 46 2.77 32 2.77 22 2.77
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 46 2.76 20 2.77 44 2.77 22 2.77 23 2.77 18 2.77 29 2.78
32 2.78 8 2.80 5 2.80 6 2.80
25 0.494 0.496 0.080- 43 2.75 41 2.77 26 2.77 27 2.77 18 2.77 31 2.77 29 2.77 19 2.77
42 2.77 14 2.80 7 2.80 3 2.80
26 0.245 0.746 0.080- 45 2.76 43 2.77 47 2.77 32 2.77 25 2.77 27 2.77 19 2.77 28 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.245 0.496 0.080- 34 2.76 43 2.77 22 2.77 31 2.77 28 2.77 20 2.77 25 2.77 26 2.77
33 2.77 14 2.79 16 2.80 12 2.80
28 0.995 0.746 0.080- 34 2.76 40 2.76 20 2.77 27 2.77 32 2.77 47 2.77 26 2.77 17 2.77
30 2.78 12 2.80 9 2.80 10 2.80
29 0.745 0.246 0.080- 42 2.76 44 2.77 18 2.77 30 2.77 25 2.77 48 2.77 31 2.77 32 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 31 2.77 29 2.77 17 2.77 32 2.77
28 2.78 9 2.80 13 2.80 11 2.80
31 0.494 0.246 0.080- 33 2.76 22 2.77 27 2.77 42 2.77 37 2.77 30 2.77 21 2.77 25 2.77
29 2.77 15 2.80 14 2.80 13 2.80
32 0.995 0.996 0.080- 46 2.76 47 2.77 26 2.77 48 2.77 28 2.77 23 2.77 30 2.77 29 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.329 0.158- 31 2.76 49 2.77 22 2.77 37 2.77 43 2.77 27 2.77 35 2.77 42 2.77
39 2.77 34 2.78 51 2.78 50 2.81
34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.77 33 2.78 36 2.78 40 2.78
53 2.78 43 2.78 55 2.79 51 2.80
35 0.078 0.329 0.158- 51 2.76 24 2.76 22 2.77 34 2.77 46 2.77 39 2.77 36 2.77 33 2.77
44 2.78 20 2.78 58 2.80 57 2.80
36 0.828 0.579 0.157- 18 2.76 20 2.76 41 2.77 44 2.77 17 2.77 38 2.77 55 2.77 35 2.77
34 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 42 2.77 48 2.77 30 2.77 40 2.77 33 2.77 31 2.77 21 2.78 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.578 0.829 0.158- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 45 2.77 40 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.158- 21 2.76 45 2.77 22 2.77 23 2.77 38 2.77 35 2.77 46 2.77 33 2.77
37 2.78 50 2.80 57 2.80 61 2.80
40 0.828 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 56 2.80 54 2.80
41 0.578 0.578 0.158- 43 2.76 36 2.77 42 2.77 44 2.77 25 2.77 18 2.77 62 2.77 38 2.78
19 2.78 45 2.78 64 2.79 60 2.82
42 0.579 0.328 0.158- 48 2.76 44 2.76 29 2.76 37 2.77 41 2.77 49 2.77 31 2.77 43 2.77
33 2.77 25 2.77 60 2.81 52 2.82
43 0.329 0.579 0.158- 25 2.75 41 2.76 27 2.77 26 2.77 53 2.77 33 2.77 42 2.77 45 2.77
47 2.78 34 2.78 49 2.79 62 2.80
44 0.828 0.329 0.158- 42 2.76 29 2.77 41 2.77 48 2.77 24 2.77 36 2.77 46 2.77 18 2.77
35 2.78 58 2.79 59 2.80 60 2.81
45 0.328 0.829 0.157- 26 2.76 19 2.76 39 2.77 23 2.77 46 2.77 47 2.77 38 2.77 43 2.77
62 2.78 41 2.78 61 2.80 63 2.80
46 0.078 0.079 0.158- 32 2.76 24 2.76 44 2.77 45 2.77 47 2.77 35 2.77 48 2.77 23 2.77
39 2.77 57 2.80 59 2.80 63 2.80
47 0.078 0.829 0.158- 53 2.76 32 2.77 26 2.77 45 2.77 46 2.77 28 2.77 40 2.77 34 2.77
48 2.78 43 2.78 63 2.80 54 2.80
48 0.828 0.079 0.158- 42 2.76 37 2.77 44 2.77 40 2.77 32 2.77 30 2.77 46 2.77 29 2.77
47 2.78 59 2.79 54 2.80 52 2.81
49 0.413 0.410 0.236- 52 2.76 33 2.77 42 2.77 50 2.77 60 2.77 43 2.79 51 2.80 53 2.80
62 2.81
50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.77 57 2.77 52 2.78 51 2.79 37 2.79 39 2.80
33 2.81
51 0.160 0.411 0.236- 35 2.76 58 2.77 57 2.77 33 2.78 50 2.79 55 2.79 49 2.80 34 2.80
53 2.80
52 0.662 0.161 0.238- 49 2.76 54 2.76 59 2.77 60 2.77 56 2.77 50 2.78 48 2.81 37 2.81
42 2.82
53 0.162 0.663 0.235- 68 2.70 47 2.76 63 2.77 43 2.77 54 2.78 34 2.78 62 2.78 49 2.80
51 2.80 55 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.78 55 2.78 63 2.78 48 2.80 47 2.80
40 2.80
55 0.909 0.663 0.236- 64 2.75 56 2.76 36 2.77 40 2.78 54 2.78 58 2.78 51 2.79 34 2.79
53 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 2.78 37 2.80 38 2.80
40 2.80
57 0.162 0.161 0.237- 63 2.75 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80
35 2.80
58 0.911 0.411 0.237- 60 2.75 64 2.77 59 2.77 51 2.77 55 2.78 57 2.78 44 2.79 35 2.80
36 2.81
59 0.912 0.161 0.237- 60 2.76 54 2.77 58 2.77 52 2.77 57 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.663 0.411 0.238- 58 2.75 59 2.76 52 2.77 64 2.77 49 2.77 62 2.79 44 2.81 42 2.81
41 2.82
61 0.412 0.911 0.237- 62 2.74 50 2.76 63 2.77 56 2.77 57 2.77 64 2.77 38 2.80 45 2.80
39 2.80
62 0.412 0.664 0.236- 66 2.25 61 2.74 64 2.75 63 2.76 41 2.77 45 2.78 53 2.78 60 2.79
43 2.80 49 2.81
63 0.162 0.912 0.237- 57 2.75 62 2.76 53 2.77 61 2.77 59 2.77 54 2.78 47 2.80 45 2.80
46 2.80
64 0.661 0.661 0.237- 62 2.75 55 2.75 58 2.77 60 2.77 61 2.77 56 2.78 41 2.79 36 2.81
38 2.81
65 0.546 0.392 0.330- 69 1.19 71 1.34 66 1.87 73 1.91
66 0.453 0.574 0.308- 69 1.00 65 1.87 62 2.25
67 0.253 0.495 0.326- 70 0.98 68 1.56
68 0.111 0.635 0.324- 70 0.98 67 1.56 53 2.70
69 0.442 0.496 0.320- 66 1.00 65 1.19
70 0.157 0.537 0.315- 67 0.98 68 0.98
71 0.587 0.354 0.374- 65 1.34
72 0.341 0.471 0.398-
73 0.457 0.490 0.385- 65 1.91
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660903960 0.663071400 0.000920140
0.411066680 0.912984330 0.000715520
0.411122440 0.663100110 0.001030390
0.161040040 0.913045090 0.000955600
0.911129720 0.412905560 0.001035350
0.911213140 0.162903320 0.001090260
0.661059930 0.413061020 0.000938130
0.161011930 0.163116280 0.000907020
0.911092530 0.913026520 0.001154270
0.910889940 0.663050920 0.000952400
0.660961660 0.913000850 0.000935120
0.161124130 0.663016770 0.001018990
0.661100660 0.162909870 0.001006170
0.411155610 0.412953590 0.001065680
0.411027270 0.162914100 0.001014450
0.161086610 0.412897590 0.000985710
0.744455830 0.746018940 0.079918060
0.744461470 0.495962560 0.079994090
0.494501560 0.746171780 0.080008000
0.994702520 0.495963430 0.079953530
0.494514800 0.996037380 0.079952820
0.244737350 0.246290640 0.080125760
0.244634030 0.996205480 0.079768550
0.994990180 0.246267690 0.080175250
0.494462900 0.496083800 0.080082050
0.244658710 0.745862580 0.080041510
0.244614490 0.495926460 0.079952440
0.994700560 0.745760070 0.079967500
0.744601360 0.246092040 0.080050350
0.744376580 0.996186230 0.080087830
0.494342580 0.246129160 0.080097110
0.994884310 0.995580070 0.080239310
0.328534960 0.328876820 0.157850490
0.077877540 0.578883290 0.157224560
0.078345500 0.328762290 0.157956620
0.827674630 0.578507520 0.157457750
0.578319480 0.079271690 0.157909160
0.578141660 0.828823830 0.157650810
0.328265140 0.078718360 0.157635680
0.827767030 0.829570350 0.157485190
0.578473270 0.578122020 0.157895800
0.579084000 0.328325470 0.157858090
0.328925850 0.578532270 0.157507800
0.828063760 0.328684940 0.157825930
0.327933320 0.829289170 0.157495060
0.077895720 0.079011790 0.157644330
0.078200260 0.828924450 0.157855910
0.827814800 0.079214020 0.157938690
0.413332790 0.409634490 0.235747620
0.412174050 0.160424420 0.236793240
0.160431960 0.411065260 0.235879890
0.662217170 0.161300200 0.237764790
0.161867580 0.662759420 0.235165570
0.910836200 0.912341520 0.236950140
0.909056300 0.662899540 0.235546900
0.661209870 0.912048870 0.236734840
0.161850240 0.160679640 0.236759700
0.910710450 0.411448900 0.236818780
0.911707870 0.161421230 0.236831190
0.663057890 0.410553090 0.237500220
0.411900430 0.911443750 0.236765780
0.412431150 0.663844020 0.236024000
0.162018290 0.912165910 0.236851800
0.661473910 0.661152300 0.236871980
0.546219080 0.392203460 0.330120120
0.453262070 0.574416640 0.307769360
0.253278170 0.495499240 0.326100090
0.111057960 0.635400230 0.324480800
0.442321240 0.495781310 0.319883500
0.156704000 0.536962570 0.315438050
0.586746600 0.354084540 0.373839060
0.341019980 0.471016810 0.398455040
0.457336550 0.489758140 0.385357660
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66090396 0.66307140 0.00092014
0.41106668 0.91298433 0.00071552
0.41112244 0.66310011 0.00103039
0.16104004 0.91304509 0.00095560
0.91112972 0.41290556 0.00103535
0.91121314 0.16290332 0.00109026
0.66105993 0.41306102 0.00093813
0.16101193 0.16311628 0.00090702
0.91109253 0.91302652 0.00115427
0.91088994 0.66305092 0.00095240
0.66096166 0.91300085 0.00093512
0.16112413 0.66301677 0.00101899
0.66110066 0.16290987 0.00100617
0.41115561 0.41295359 0.00106568
0.41102727 0.16291410 0.00101445
0.16108661 0.41289759 0.00098571
0.74445583 0.74601894 0.07991806
0.74446147 0.49596256 0.07999409
0.49450156 0.74617178 0.08000800
0.99470252 0.49596343 0.07995353
0.49451480 0.99603738 0.07995282
0.24473735 0.24629064 0.08012576
0.24463403 0.99620548 0.07976855
0.99499018 0.24626769 0.08017525
0.49446290 0.49608380 0.08008205
0.24465871 0.74586258 0.08004151
0.24461449 0.49592646 0.07995244
0.99470056 0.74576007 0.07996750
0.74460136 0.24609204 0.08005035
0.74437658 0.99618623 0.08008783
0.49434258 0.24612916 0.08009711
0.99488431 0.99558007 0.08023931
0.32853496 0.32887682 0.15785049
0.07787754 0.57888329 0.15722456
0.07834550 0.32876229 0.15795662
0.82767463 0.57850752 0.15745775
0.57831948 0.07927169 0.15790916
0.57814166 0.82882383 0.15765081
0.32826514 0.07871836 0.15763568
0.82776703 0.82957035 0.15748519
0.57847327 0.57812202 0.15789580
0.57908400 0.32832547 0.15785809
0.32892585 0.57853227 0.15750780
0.82806376 0.32868494 0.15782593
0.32793332 0.82928917 0.15749506
0.07789572 0.07901179 0.15764433
0.07820026 0.82892445 0.15785591
0.82781480 0.07921402 0.15793869
0.41333279 0.40963449 0.23574762
0.41217405 0.16042442 0.23679324
0.16043196 0.41106526 0.23587989
0.66221717 0.16130020 0.23776479
0.16186758 0.66275942 0.23516557
0.91083620 0.91234152 0.23695014
0.90905630 0.66289954 0.23554690
0.66120987 0.91204887 0.23673484
0.16185024 0.16067964 0.23675970
0.91071045 0.41144890 0.23681878
0.91170787 0.16142123 0.23683119
0.66305789 0.41055309 0.23750022
0.41190043 0.91144375 0.23676578
0.41243115 0.66384402 0.23602400
0.16201829 0.91216591 0.23685180
0.66147391 0.66115230 0.23687198
0.54621908 0.39220346 0.33012012
0.45326207 0.57441664 0.30776936
0.25327817 0.49549924 0.32610009
0.11105796 0.63540023 0.32448080
0.44232124 0.49578131 0.31988350
0.15670400 0.53696257 0.31543805
0.58674660 0.35408454 0.37383906
0.34101998 0.47101681 0.39845504
0.45733655 0.48975814 0.38535766
position of ions in cartesian coordinates (Angst):
11.00307816 6.36650421 0.02673229
9.61853709 8.76605231 0.02078758
8.23393481 6.36677987 0.02993531
6.84685378 8.76663570 0.02776248
12.39052428 3.96452778 0.03007941
11.00557442 1.56412216 0.03167468
9.61888753 3.96602044 0.02725494
2.68934984 1.56616691 0.02635112
15.16250711 8.76645740 0.03353433
13.77453397 6.36630757 0.02766952
12.38918909 8.76621093 0.02716749
5.46176678 6.36597968 0.02960412
8.23263890 1.56418505 0.02923167
6.84762802 3.96498894 0.03096057
5.46012391 1.56422567 0.02947222
4.07482782 3.96445126 0.02863725
12.38922479 7.16292804 2.32181239
11.00311247 4.76200259 2.32402125
9.61885428 7.16439554 2.32442536
13.77751456 4.76201095 2.32284288
11.00411834 9.56348920 2.32282225
4.07867796 2.36476855 2.32784658
8.23464732 9.56510322 2.31746876
12.39652816 2.36454820 2.32928438
8.23207564 4.76316668 2.32657670
6.84715778 7.16142674 2.32539891
5.46115932 4.76165598 2.32281121
15.16222783 7.16044249 2.32324874
9.61951887 2.36286169 2.32565573
13.77513583 9.56491839 2.32674462
6.84513081 2.36321810 2.32701423
16.54912953 9.55909832 2.33114548
5.46554591 3.15772277 4.58593744
4.07243056 5.55816900 4.56775267
2.69108572 3.15662311 4.58902077
12.38327217 5.55456103 4.57452740
6.85120831 0.76113002 4.58764195
11.00434107 7.95798221 4.58013626
4.07581371 0.75581720 4.57969669
13.77605066 7.96514995 4.57532460
9.61826484 5.55085964 4.58725381
8.24030145 3.15242896 4.58615824
6.85383198 5.55479867 4.57598147
11.00270763 3.15588043 4.58522391
8.23288605 7.96245019 4.57561134
1.30161983 0.75863458 4.57994800
5.46209900 7.95894831 4.58609491
9.61701805 0.76057630 4.58849986
6.85336694 3.93312048 6.84903694
5.45903673 1.54032091 6.87941472
4.05741235 3.94685807 6.85287970
8.23609441 1.54872975 6.90764060
5.46858273 6.36350872 6.83212699
15.15586794 8.75988035 6.88397305
13.75336542 6.36485409 6.84320554
12.38666372 8.75707046 6.87771806
2.68513671 1.54277142 6.87844031
12.37780095 3.95054161 6.88015672
11.00284355 1.54989182 6.88051726
9.62713613 3.94194045 6.89995420
9.61924067 8.75126038 6.87861695
8.25256817 6.37392255 6.85706645
6.85282585 8.75819422 6.88111603
10.99875871 6.34807790 6.88170231
8.23003579 3.76575581 9.59078568
8.20952032 5.51528230 8.94144219
5.55484440 4.75755401 9.47399411
4.75359732 6.10081846 9.42694983
7.65230948 4.76026231 9.29338718
4.71398619 5.15566568 9.16423613
8.46805002 3.39975561 10.86092633
6.39191188 4.52248507 11.57607991
7.78539357 4.70243063 11.19556944
--------------------------------------------------------------------------------------------------------
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 4625 (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) : 0.4232770E+04 (-0.2538805E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14448.013352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009593 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66188562
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404942.83051055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35633739
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00337361
eigenvalues EBANDS = 2476.79705164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.77011246 eV
energy without entropy = 4232.76673885 energy(sigma->0) = 4232.76898792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4334390E+04 (-0.3931476E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14448.013352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009593 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66188562
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404942.83051055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35633739
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00081243
eigenvalues EBANDS = -1857.58893101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.62005623 eV
energy without entropy = -101.61924380 energy(sigma->0) = -101.61978542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3235787E+03 (-0.3029144E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14448.013352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009593 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66188562
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404942.83051055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35633739
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00778754
eigenvalues EBANDS = -2181.17619043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.19871568 eV
energy without entropy = -425.20650322 energy(sigma->0) = -425.20131152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.8593550E+01 (-0.8487898E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14448.013352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009593 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66188562
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404942.83051055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35633739
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01159194
eigenvalues EBANDS = -2189.77354449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.79226534 eV
energy without entropy = -433.80385728 energy(sigma->0) = -433.79612932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.2923796E+00 (-0.2914306E+00)
number of electron 674.0000009 magnetization 69.7844946
augmentation part 188.7111707 magnetization 54.6248973
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14448.013352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99717E+01 rms(broyden)= 0.99713E+01
rms(prec ) = 0.10039E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66188562
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404942.83051055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35633739
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01183817
eigenvalues EBANDS = -2190.06617028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.08464490 eV
energy without entropy = -434.09648307 energy(sigma->0) = -434.08859096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9683
total energy-change (2. order) : 0.5590668E+02 (-0.1124970E+02)
number of electron 674.0000010 magnetization 66.5049611
augmentation part 198.4895485 magnetization 47.9406531
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.114664 electrons x Angstroem
Tr[quadrupol] -14438.486243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction 0.277937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68327E+01 rms(broyden)= 0.68325E+01
rms(prec ) = 0.70309E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0595
1.0595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.92984456
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404211.63681858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.89574049
PAW double counting = 52092.38979963 -50383.54873347
entropy T*S EENTRO = 0.00007805
eigenvalues EBANDS = -2783.13792730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.17796557 eV
energy without entropy = -378.17804362 energy(sigma->0) = -378.17799159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10019
total energy-change (2. order) :-0.1305664E+03 (-0.1684265E+02)
number of electron 674.0000009 magnetization 63.4526474
augmentation part 193.8684898 magnetization 53.2724652
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.533948 electrons x Angstroem
Tr[quadrupol] -14460.904715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.068838 eV
added-field ion interaction -31.178611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91779E+01 rms(broyden)= 0.91776E+01
rms(prec ) = 0.10466E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8704
1.3953 0.3455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.40484284
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -405021.95805031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.02687453
PAW double counting = 57242.73758620 -55579.60887595
entropy T*S EENTRO = 0.01682112
eigenvalues EBANDS = -2012.29359514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -508.74434564 eV
energy without entropy = -508.76116677 energy(sigma->0) = -508.74995268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10073
total energy-change (2. order) : 0.8306404E+02 (-0.7311520E+01)
number of electron 674.0000010 magnetization 62.1115643
augmentation part 200.7080471 magnetization 49.0172639
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.896906 electrons x Angstroem
Tr[quadrupol] -14450.562624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.105269 eV
added-field ion interaction 49.875369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57304E+01 rms(broyden)= 0.57296E+01
rms(prec ) = 0.73691E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8322
1.6922 0.5392 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.42239270
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404413.54771817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.99643393
PAW double counting = 60426.90202358 -58798.42217020
entropy T*S EENTRO = 0.01064445
eigenvalues EBANDS = -2589.97196064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.68030330 eV
energy without entropy = -425.69094775 energy(sigma->0) = -425.68385145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.5015600E+02 (-0.4239437E+01)
number of electron 674.0000010 magnetization 59.7551854
augmentation part 198.4011495 magnetization 46.3242224
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.765675 electrons x Angstroem
Tr[quadrupol] -14442.149774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.223775 eV
added-field ion interaction -64.466138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78655E+01 rms(broyden)= 0.78650E+01
rms(prec ) = 0.11145E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8177
2.1164 0.7377 0.2997 0.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.96238025
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404320.25894010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.27398979
PAW double counting = 61134.69539109 -59512.36442777
entropy T*S EENTRO = -0.01420796
eigenvalues EBANDS = -2613.06054408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.83630773 eV
energy without entropy = -475.82209977 energy(sigma->0) = -475.83157174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10421
total energy-change (2. order) : 0.8785416E+02 (-0.4194648E+01)
number of electron 674.0000010 magnetization 57.8975305
augmentation part 201.3850750 magnetization 41.3053703
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.818594 electrons x Angstroem
Tr[quadrupol] -14453.575044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019604 eV
added-field ion interaction 19.080901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38875E+01 rms(broyden)= 0.38870E+01
rms(prec ) = 0.43786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7534
2.2394 0.7162 0.4585 0.2510 0.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.71358946
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404519.59038975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.66357028
PAW double counting = 62217.23358348 -60604.99711725
entropy T*S EENTRO = 0.01871010
eigenvalues EBANDS = -2400.95414941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.98215203 eV
energy without entropy = -388.00086213 energy(sigma->0) = -387.98838873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9721
total energy-change (2. order) : 0.1351734E+02 (-0.7376151E+00)
number of electron 674.0000010 magnetization 56.6611109
augmentation part 201.2120219 magnetization 41.0806938
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.249142 electrons x Angstroem
Tr[quadrupol] -14452.881906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001816 eV
added-field ion interaction 5.063987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23069E+01 rms(broyden)= 0.23069E+01
rms(prec ) = 0.26741E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7296
2.0121 0.8144 0.8144 0.3369 0.2953 0.1046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.71446376
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404542.30316962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.09855565
PAW double counting = 62618.41040861 -61007.75101964
entropy T*S EENTRO = -0.01201323
eigenvalues EBANDS = -2348.55208697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.46481037 eV
energy without entropy = -374.45279714 energy(sigma->0) = -374.46080596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) :-0.5765414E+00 (-0.3896877E+00)
number of electron 674.0000010 magnetization 55.7679767
augmentation part 201.0374997 magnetization 40.5532450
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.169721 electrons x Angstroem
Tr[quadrupol] -14450.552887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000843 eV
added-field ion interaction 1.424162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19830E+01 rms(broyden)= 0.19829E+01
rms(prec ) = 0.22075E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6787
1.9289 0.8714 0.8714 0.4691 0.1044 0.2529 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.07561182
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404511.69008912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.04359500
PAW double counting = 62165.63717639 -60548.42318071
entropy T*S EENTRO = -0.01099385
eigenvalues EBANDS = -2382.60352236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.04135177 eV
energy without entropy = -375.03035792 energy(sigma->0) = -375.03768716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) : 0.2482846E+00 (-0.1554997E+00)
number of electron 674.0000010 magnetization 54.7672588
augmentation part 200.9130354 magnetization 38.4111345
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.024291 electrons x Angstroem
Tr[quadrupol] -14450.144592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.203829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12382E+01 rms(broyden)= 0.12382E+01
rms(prec ) = 0.12694E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6511
1.9216 0.9252 0.9252 0.5783 0.1043 0.2723 0.2723 0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85610433
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404506.46373925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.51750455
PAW double counting = 62076.98794984 -60458.10443285
entropy T*S EENTRO = -0.01487289
eigenvalues EBANDS = -2386.50163196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.79306716 eV
energy without entropy = -374.77819427 energy(sigma->0) = -374.78810953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10306
total energy-change (2. order) :-0.2964067E+01 (-0.9309095E-01)
number of electron 674.0000010 magnetization 53.6047338
augmentation part 200.8559403 magnetization 37.4156821
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.159475 electrons x Angstroem
Tr[quadrupol] -14450.115230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000744 eV
added-field ion interaction -2.765628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11249E+01 rms(broyden)= 0.11249E+01
rms(prec ) = 0.12205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6205
1.9242 0.9312 0.9312 0.5396 0.3372 0.3372 0.1044 0.2396 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.88592072
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404514.26104684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.10669690
PAW double counting = 62062.35048740 -60442.66057018
entropy T*S EENTRO = -0.01625208
eigenvalues EBANDS = -2377.09242073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.75713376 eV
energy without entropy = -377.74088167 energy(sigma->0) = -377.75171640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10409
total energy-change (2. order) :-0.2773844E+01 (-0.7551219E-01)
number of electron 674.0000010 magnetization 50.5357746
augmentation part 200.7119308 magnetization 34.5771580
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.192977 electrons x Angstroem
Tr[quadrupol] -14450.688786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001089 eV
added-field ion interaction -4.498177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10554E+01 rms(broyden)= 0.10554E+01
rms(prec ) = 0.11209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7163
1.9923 1.2206 1.2206 0.7536 0.7536 0.1044 0.3659 0.2732 0.2732 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.15302616
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404535.83673896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.38138248
PAW double counting = 62032.81347074 -60412.00675506
entropy T*S EENTRO = -0.00735274
eigenvalues EBANDS = -2355.95806154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.53097788 eV
energy without entropy = -380.52362514 energy(sigma->0) = -380.52852696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11732
total energy-change (2. order) :-0.6841227E+01 (-0.1980902E+00)
number of electron 674.0000010 magnetization 48.2319191
augmentation part 200.4541870 magnetization 32.9698001
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.025357 electrons x Angstroem
Tr[quadrupol] -14452.435861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 0.439742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13712E+01 rms(broyden)= 0.13712E+01
rms(prec ) = 0.16112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7217
2.1352 1.3714 1.3714 0.9338 0.5518 0.4447 0.1044 0.2993 0.2993 0.2139
0.2139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09201574
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404589.78440415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.45397131
PAW double counting = 62006.69385168 -60384.13997929
entropy T*S EENTRO = -0.00850863
eigenvalues EBANDS = -2311.60920236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.37220465 eV
energy without entropy = -387.36369601 energy(sigma->0) = -387.36936844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10632
total energy-change (2. order) :-0.1918938E+01 (-0.6411243E-01)
number of electron 674.0000010 magnetization 45.6704199
augmentation part 200.3436348 magnetization 30.6175691
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.072619 electrons x Angstroem
Tr[quadrupol] -14452.930194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction 1.476034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10904E+01 rms(broyden)= 0.10904E+01
rms(prec ) = 0.13151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7252
2.1966 1.4486 1.4486 0.8856 0.5708 0.5107 0.5107 0.1044 0.2970 0.2626
0.2626 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.12817182
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404611.42669192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.39414222
PAW double counting = 62070.05983795 -60447.70104320
entropy T*S EENTRO = -0.00827193
eigenvalues EBANDS = -2291.66733880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.29114281 eV
energy without entropy = -389.28287088 energy(sigma->0) = -389.28838550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11324
total energy-change (2. order) :-0.2375043E+01 (-0.9334523E-01)
number of electron 674.0000010 magnetization 42.0574254
augmentation part 200.2250202 magnetization 27.7190780
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.018442 electrons x Angstroem
Tr[quadrupol] -14452.834666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.374846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81932E+00 rms(broyden)= 0.81929E+00
rms(prec ) = 0.87147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7445
2.1501 2.1501 0.7895 0.7895 0.8511 0.8511 0.7026 0.1044 0.2924 0.2924
0.2730 0.2278 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.27743684
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404619.12640136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.02658499
PAW double counting = 62031.32983524 -60408.41074347
entropy T*S EENTRO = -0.00862602
eigenvalues EBANDS = -2283.68432324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.66618597 eV
energy without entropy = -391.65755996 energy(sigma->0) = -391.66331064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11932
total energy-change (2. order) :-0.4708435E+01 (-0.1545739E+00)
number of electron 674.0000010 magnetization 40.6688122
augmentation part 200.0972110 magnetization 27.3369897
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.097654 electrons x Angstroem
Tr[quadrupol] -14452.854489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000279 eV
added-field ion interaction -1.402157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70283E+00 rms(broyden)= 0.70280E+00
rms(prec ) = 0.78842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7396
2.3368 2.3368 0.8440 0.8440 0.8530 0.8530 0.5555 0.1044 0.3277 0.3277
0.2926 0.2543 0.2189 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.24985670
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404627.78425035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.15850247
PAW double counting = 61859.26686195 -60234.47525758
entropy T*S EENTRO = -0.01196126
eigenvalues EBANDS = -2277.70842421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.37462122 eV
energy without entropy = -396.36265997 energy(sigma->0) = -396.37063414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10633
total energy-change (2. order) :-0.1851455E+01 (-0.3196126E-01)
number of electron 674.0000010 magnetization 39.7576786
augmentation part 200.0427298 magnetization 26.9278979
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.133137 electrons x Angstroem
Tr[quadrupol] -14452.936836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000519 eV
added-field ion interaction -5.089514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61936E+00 rms(broyden)= 0.61936E+00
rms(prec ) = 0.69151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7132
2.3522 2.3522 0.8716 0.8716 0.8616 0.8616 0.4860 0.3516 0.3516 0.1044
0.2827 0.2827 0.2460 0.2208 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.56226021
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404633.57448812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.78997495
PAW double counting = 61787.22591646 -60161.68666036
entropy T*S EENTRO = -0.01857854
eigenvalues EBANDS = -2269.45455188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.22607623 eV
energy without entropy = -398.20749769 energy(sigma->0) = -398.21988338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10519
total energy-change (2. order) :-0.1002066E+01 (-0.1302194E-01)
number of electron 674.0000010 magnetization 35.3170400
augmentation part 200.0338456 magnetization 22.9044632
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.154363 electrons x Angstroem
Tr[quadrupol] -14452.996634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000697 eV
added-field ion interaction -7.743158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59308E+00 rms(broyden)= 0.59308E+00
rms(prec ) = 0.66122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7706
2.5256 2.4075 1.0784 1.0784 0.8717 0.8717 0.6269 0.6269 0.5793 0.1044
0.3006 0.3006 0.2897 0.2504 0.2130 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.90843706
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404634.31142794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.99497850
PAW double counting = 61771.43367413 -60145.88867915
entropy T*S EENTRO = -0.02212879
eigenvalues EBANDS = -2266.27304744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.22814258 eV
energy without entropy = -399.20601379 energy(sigma->0) = -399.22076631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13253
total energy-change (2. order) :-0.3986406E+01 (-0.1525972E+00)
number of electron 674.0000010 magnetization 29.8063362
augmentation part 200.0155271 magnetization 19.3615771
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.163048 electrons x Angstroem
Tr[quadrupol] -14453.485238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000778 eV
added-field ion interaction -8.178829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59681E+00 rms(broyden)= 0.59680E+00
rms(prec ) = 0.64692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8218
3.5857 2.0467 1.3024 1.3024 0.9120 0.9120 0.6482 0.6482 0.6772 0.1044
0.3280 0.3094 0.2913 0.2606 0.2298 0.2035 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.47268534
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404633.82960755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.82628735
PAW double counting = 61745.68289444 -60120.70324348
entropy T*S EENTRO = -0.01347945
eigenvalues EBANDS = -2266.58013619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.21454849 eV
energy without entropy = -403.20106904 energy(sigma->0) = -403.21005534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13727
total energy-change (2. order) :-0.3775838E+01 (-0.1658510E+00)
number of electron 674.0000010 magnetization 24.7521185
augmentation part 199.9643606 magnetization 16.4217618
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.140795 electrons x Angstroem
Tr[quadrupol] -14453.960412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000580 eV
added-field ion interaction -7.062571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50891E+00 rms(broyden)= 0.50889E+00
rms(prec ) = 0.52809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9325
5.5478 1.9558 1.4774 1.4774 0.9396 0.9396 0.6873 0.6873 0.7196 0.4778
0.1044 0.3341 0.2870 0.2870 0.2477 0.2135 0.2025 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.58914126
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404629.18451528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.62530804
PAW double counting = 61727.18390597 -60102.99353751
entropy T*S EENTRO = -0.02053761
eigenvalues EBANDS = -2272.12020292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.99038699 eV
energy without entropy = -406.96984938 energy(sigma->0) = -406.98354112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13182
total energy-change (2. order) :-0.3125945E+01 (-0.1142540E+00)
number of electron 674.0000010 magnetization 21.4950562
augmentation part 199.9466299 magnetization 15.4517603
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.126079 electrons x Angstroem
Tr[quadrupol] -14453.976520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000465 eV
added-field ion interaction -5.572046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58447E+00 rms(broyden)= 0.58446E+00
rms(prec ) = 0.60491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9446
6.2843 1.9126 1.5554 1.5554 1.0070 1.0070 0.6886 0.6886 0.6686 0.4255
0.3828 0.1044 0.2850 0.2850 0.2453 0.2453 0.2164 0.2053 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.07978144
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404612.27335675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.91345223
PAW double counting = 61689.93895130 -60066.36095298
entropy T*S EENTRO = -0.03081393
eigenvalues EBANDS = -2290.31344408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.11633172 eV
energy without entropy = -410.08551779 energy(sigma->0) = -410.10606041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11641
total energy-change (2. order) :-0.1351251E+01 (-0.3414656E-01)
number of electron 674.0000010 magnetization 21.7920067
augmentation part 199.9576792 magnetization 17.3938547
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.120078 electrons x Angstroem
Tr[quadrupol] -14453.813635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000422 eV
added-field ion interaction -4.948541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61541E+00 rms(broyden)= 0.61540E+00
rms(prec ) = 0.63333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9022
6.1576 1.9418 1.4982 1.4982 0.9552 0.9552 0.6930 0.6930 0.7066 0.4877
0.2945 0.1044 0.3623 0.2913 0.2913 0.2538 0.2538 0.2142 0.2047 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.70333009
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404595.95866355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.59972500
PAW double counting = 61665.30827400 -60042.16001366
entropy T*S EENTRO = -0.02359025
eigenvalues EBANDS = -2306.86669561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46758294 eV
energy without entropy = -411.44399269 energy(sigma->0) = -411.45971952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10374
total energy-change (2. order) :-0.1257146E+00 (-0.1624651E-02)
number of electron 674.0000010 magnetization 22.9747243
augmentation part 199.9604871 magnetization 18.4100229
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.119014 electrons x Angstroem
Tr[quadrupol] -14453.845841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -4.549616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60923E+00 rms(broyden)= 0.60923E+00
rms(prec ) = 0.62690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8978
6.1413 1.9796 1.4776 1.4776 0.8455 0.9289 0.9289 0.6983 0.6983 0.7202
0.4360 0.4360 0.1044 0.3074 0.3074 0.2632 0.2632 0.2367 0.2119 0.2043
0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.10226203
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404597.69457294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.47328908
PAW double counting = 61667.07189517 -60043.89794229
entropy T*S EENTRO = -0.02553273
eigenvalues EBANDS = -2305.55274692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.59329756 eV
energy without entropy = -411.56776482 energy(sigma->0) = -411.58478665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10460
total energy-change (2. order) : 0.3074129E+00 (-0.2608244E-02)
number of electron 674.0000010 magnetization 24.4292675
augmentation part 199.9620914 magnetization 19.1828544
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.120046 electrons x Angstroem
Tr[quadrupol] -14453.930797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000422 eV
added-field ion interaction -4.589061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59293E+00 rms(broyden)= 0.59293E+00
rms(prec ) = 0.60971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9257
6.0665 1.8744 1.9952 1.4724 1.4724 0.9735 0.9735 0.7012 0.7012 0.6605
0.4996 0.4996 0.1044 0.3518 0.3518 0.2847 0.2847 0.2464 0.2464 0.2133
0.2047 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.06281031
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404603.15351706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.80987001
PAW double counting = 61664.71156949 -60041.40766313
entropy T*S EENTRO = -0.03101937
eigenvalues EBANDS = -2300.20798596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28588465 eV
energy without entropy = -411.25486528 energy(sigma->0) = -411.27554486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10833
total energy-change (2. order) : 0.9443281E-01 (-0.2703990E-02)
number of electron 674.0000010 magnetization 28.4433205
augmentation part 199.9576848 magnetization 22.3616024
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.117683 electrons x Angstroem
Tr[quadrupol] -14454.010862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction -4.498731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58372E+00 rms(broyden)= 0.58372E+00
rms(prec ) = 0.60121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9894
5.9820 3.7567 1.9800 1.4657 1.4657 1.0699 1.0699 0.7225 0.7225 0.5927
0.5927 0.6127 0.4040 0.1044 0.3405 0.2891 0.2891 0.2500 0.2500 0.2140
0.2047 0.1886 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.15315651
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404607.18802030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.96929432
PAW double counting = 61665.88194433 -60042.60346304
entropy T*S EENTRO = -0.03250235
eigenvalues EBANDS = -2296.30191237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.19145183 eV
energy without entropy = -411.15894949 energy(sigma->0) = -411.18061772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13030
total energy-change (2. order) : 0.4924259E+00 (-0.1154160E-01)
number of electron 674.0000010 magnetization 32.8607851
augmentation part 199.9632170 magnetization 24.5223574
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.108431 electrons x Angstroem
Tr[quadrupol] -14454.155940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000344 eV
added-field ion interaction -4.145063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53643E+00 rms(broyden)= 0.53642E+00
rms(prec ) = 0.54970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0572
6.0271 5.7431 1.9024 1.5362 1.5362 1.0677 1.0677 0.7389 0.7389 0.6178
0.6178 0.5721 0.4791 0.4375 0.1044 0.3004 0.3004 0.3009 0.2570 0.2487
0.2129 0.2046 0.1868 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.50688543
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404613.79395294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.69940681
PAW double counting = 61685.53983568 -60062.62858564
entropy T*S EENTRO = -0.01574231
eigenvalues EBANDS = -2289.93692401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.69902593 eV
energy without entropy = -410.68328362 energy(sigma->0) = -410.69377849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13406
total energy-change (2. order) : 0.6895792E+00 (-0.1203292E-01)
number of electron 674.0000010 magnetization 29.7718966
augmentation part 199.9932839 magnetization 19.9641039
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.105665 electrons x Angstroem
Tr[quadrupol] -14454.166544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000327 eV
added-field ion interaction -4.039309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63242E+00 rms(broyden)= 0.63242E+00
rms(prec ) = 0.64416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9894
6.3772 4.3800 1.9667 1.4995 1.4995 1.0756 1.0756 0.7479 0.7479 0.6175
0.6175 0.3559 0.5819 0.5181 0.1044 0.3852 0.3097 0.2962 0.2962 0.2519
0.2519 0.2129 0.2046 0.1868 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.61265643
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404614.66897151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.73318076
PAW double counting = 61722.06339996 -60099.74273176
entropy T*S EENTRO = -0.00404922
eigenvalues EBANDS = -2288.93298245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.00944674 eV
energy without entropy = -410.00539751 energy(sigma->0) = -410.00809699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10673
total energy-change (2. order) :-0.1030848E+01 (-0.3358064E-02)
number of electron 674.0000010 magnetization 20.7076327
augmentation part 199.9803254 magnetization 11.7275769
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.100499 electrons x Angstroem
Tr[quadrupol] -14454.109332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000295 eV
added-field ion interaction -3.841837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54629E+00 rms(broyden)= 0.54629E+00
rms(prec ) = 0.55832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0627
8.7772 2.2230 2.2230 1.9878 1.5548 1.5548 1.1122 1.1122 0.7449 0.7449
0.6469 0.6469 0.5822 0.5822 0.5358 0.1044 0.3203 0.3203 0.2895 0.2895
0.2496 0.2496 0.2129 0.2046 0.1868 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.81016039
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404609.93705004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.51000205
PAW double counting = 61689.93610772 -60067.30989091
entropy T*S EENTRO = -0.00767157
eigenvalues EBANDS = -2293.97200294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.04029425 eV
energy without entropy = -411.03262268 energy(sigma->0) = -411.03773706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15092
total energy-change (2. order) :-0.1516102E+01 (-0.4032166E-01)
number of electron 674.0000010 magnetization 13.6007740
augmentation part 199.9871117 magnetization 8.6652963
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.073712 electrons x Angstroem
Tr[quadrupol] -14453.416361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000159 eV
added-field ion interaction -2.817846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59406E+00 rms(broyden)= 0.59403E+00
rms(prec ) = 0.60520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1985
12.2349 2.5601 2.5601 2.0084 1.5760 1.5760 1.1822 1.1822 0.7321 0.7321
0.6977 0.6977 0.6075 0.6075 0.5241 0.1044 0.3300 0.3300 0.2888 0.2888
0.2563 0.2563 0.2477 0.2130 0.2046 0.1867 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.83428747
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404573.39416608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58802034
PAW double counting = 61617.50641288 -59994.80418212
entropy T*S EENTRO = -0.03169495
eigenvalues EBANDS = -2331.18512469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.55639609 eV
energy without entropy = -412.52470114 energy(sigma->0) = -412.54583110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14742
total energy-change (2. order) :-0.5542563E+00 (-0.2359430E-01)
number of electron 674.0000010 magnetization 8.5366031
augmentation part 200.0157250 magnetization 6.4994084
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.040987 electrons x Angstroem
Tr[quadrupol] -14452.532378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -1.199973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59818E+00 rms(broyden)= 0.59816E+00
rms(prec ) = 0.61247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2522
14.5638 2.6216 2.6216 2.0636 1.5480 1.5480 1.1971 1.1971 0.7310 0.7310
0.7156 0.7156 0.5876 0.5876 0.5153 0.1044 0.3413 0.3413 0.2938 0.2938
0.2732 0.2594 0.2490 0.2130 0.2046 0.1738 0.1870 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.45227080
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404534.83511810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77393854
PAW double counting = 61584.43184336 -59962.18764638
entropy T*S EENTRO = 0.00698342
eigenvalues EBANDS = -2370.68297511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.11065242 eV
energy without entropy = -413.11763583 energy(sigma->0) = -413.11298022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13291
total energy-change (2. order) :-0.6739137E+00 (-0.1221211E-01)
number of electron 674.0000010 magnetization 6.8885281
augmentation part 200.0413909 magnetization 5.6847422
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.025330 electrons x Angstroem
Tr[quadrupol] -14452.040992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -0.665995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38610E+00 rms(broyden)= 0.38610E+00
rms(prec ) = 0.39883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2200
14.8028 2.6331 2.6331 2.0717 1.5420 1.5420 1.1912 1.1912 0.7294 0.7294
0.7129 0.7129 0.5839 0.5839 0.5152 0.3393 0.3393 0.1044 0.2929 0.2929
0.2657 0.2657 0.2480 0.2130 0.2046 0.1868 0.1739 0.1739 0.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.98627845
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404513.80059551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97997168
PAW double counting = 61556.96336628 -59934.82318105
entropy T*S EENTRO = 0.01758578
eigenvalues EBANDS = -2392.03804283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78456616 eV
energy without entropy = -413.80215194 energy(sigma->0) = -413.79042808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10726
total energy-change (2. order) :-0.5690716E-01 (-0.1760661E-02)
number of electron 674.0000010 magnetization 7.2804380
augmentation part 200.0457871 magnetization 6.2682422
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.021945 electrons x Angstroem
Tr[quadrupol] -14451.890465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.511520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31159E+00 rms(broyden)= 0.31159E+00
rms(prec ) = 0.32166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
14.4199 2.7249 2.7249 2.0316 1.5667 1.5667 1.1649 1.1649 0.7210 0.7210
0.7089 0.7089 0.5841 0.5841 0.4888 0.4888 0.5196 0.1044 0.3348 0.3348
0.2913 0.2913 0.2750 0.2516 0.2516 0.2130 0.2046 0.1868 0.1733 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14075842
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404507.48091859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.88995235
PAW double counting = 61550.96001971 -59928.80130477
entropy T*S EENTRO = 0.01247505
eigenvalues EBANDS = -2398.49250654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.84147332 eV
energy without entropy = -413.85394837 energy(sigma->0) = -413.84563167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10299
total energy-change (2. order) : 0.2089841E-01 (-0.5967493E-03)
number of electron 674.0000010 magnetization 5.1315587
augmentation part 200.0518733 magnetization 4.1039133
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.020709 electrons x Angstroem
Tr[quadrupol] -14451.800344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -0.482705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29903E+00 rms(broyden)= 0.29903E+00
rms(prec ) = 0.30770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
16.9962 2.9074 2.9074 1.8682 1.8682 1.6417 1.2447 1.2447 0.9898 0.9898
0.7009 0.7009 0.6974 0.6974 0.5699 0.5699 0.4976 0.1044 0.3924 0.3415
0.3110 0.2929 0.2929 0.2667 0.2498 0.2498 0.2130 0.2046 0.1868 0.1734
0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16957520
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404504.57552407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.89731763
PAW double counting = 61568.69393706 -59946.64579389
entropy T*S EENTRO = 0.01357225
eigenvalues EBANDS = -2401.30371013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.82057491 eV
energy without entropy = -413.83414715 energy(sigma->0) = -413.82509899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13947
total energy-change (2. order) :-0.6081847E+00 (-0.6409355E-02)
number of electron 674.0000010 magnetization 0.2929110
augmentation part 200.1191338 magnetization -0.3341673
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.026019 electrons x Angstroem
Tr[quadrupol] -14450.670251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 0.606476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19856E+00 rms(broyden)= 0.19855E+00
rms(prec ) = 0.21514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4154
21.3110 2.5618 2.5618 2.0156 2.0156 1.6261 1.3858 1.3858 1.0162 1.0162
0.7205 0.7205 0.6366 0.6366 0.6179 0.6179 0.5743 0.5032 0.1044 0.3408
0.3408 0.2923 0.2923 0.3001 0.2517 0.2517 0.2513 0.2130 0.2046 0.1868
0.1734 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25874898
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404464.58603337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07817275
PAW double counting = 61641.06662976 -60019.88850590
entropy T*S EENTRO = 0.00422221
eigenvalues EBANDS = -2441.29204507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42875960 eV
energy without entropy = -414.43298180 energy(sigma->0) = -414.43016700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14116
total energy-change (2. order) :-0.2540251E+00 (-0.7853739E-02)
number of electron 674.0000010 magnetization -0.6961798
augmentation part 200.1872996 magnetization -0.3486333
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.067663 electrons x Angstroem
Tr[quadrupol] -14449.728202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction 1.173420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19448E+00 rms(broyden)= 0.19447E+00
rms(prec ) = 0.20048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4063
21.8683 2.5567 2.5567 2.0119 2.0119 1.7087 1.3965 1.3965 1.0579 1.0579
0.7433 0.7433 0.6663 0.6663 0.6285 0.6021 0.6021 0.4068 0.4068 0.1044
0.3335 0.3223 0.2925 0.2925 0.2890 0.2046 0.2130 0.2507 0.2507 0.2406
0.1868 0.1734 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.82557886
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404429.37331359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64451852
PAW double counting = 61632.26907755 -60011.30187768
entropy T*S EENTRO = 0.00350755
eigenvalues EBANDS = -2476.68032701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.68278474 eV
energy without entropy = -414.68629229 energy(sigma->0) = -414.68395392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11217
total energy-change (2. order) :-0.6990943E-01 (-0.1095325E-02)
number of electron 674.0000010 magnetization -0.1069920
augmentation part 200.2019598 magnetization 0.4090618
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.078016 electrons x Angstroem
Tr[quadrupol] -14449.381617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 0.654644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18635E+00 rms(broyden)= 0.18635E+00
rms(prec ) = 0.18928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
21.6076 2.6167 2.6167 2.0679 2.0679 1.6927 1.3874 1.3874 1.0960 1.0960
0.7621 0.7621 0.6684 0.6684 0.6598 0.6016 0.6016 0.4369 0.4369 0.4084
0.1044 0.3358 0.3224 0.2917 0.2917 0.2813 0.2046 0.2130 0.2505 0.2505
0.2470 0.1868 0.1734 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30675811
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404417.12880161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52663405
PAW double counting = 61630.00495952 -60008.95317628
entropy T*S EENTRO = 0.00708616
eigenvalues EBANDS = -2488.44620517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75269417 eV
energy without entropy = -414.75978032 energy(sigma->0) = -414.75505622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10899
total energy-change (2. order) :-0.2129990E+00 (-0.9203341E-03)
number of electron 674.0000010 magnetization 0.6425438
augmentation part 200.2012508 magnetization 1.0602219
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.096994 electrons x Angstroem
Tr[quadrupol] -14449.326560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction 3.997225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14351E+00 rms(broyden)= 0.14351E+00
rms(prec ) = 0.14978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
21.8023 2.6484 2.6484 2.2841 2.2841 1.6167 1.3211 1.3211 1.1745 1.1745
0.8167 0.8167 0.7721 0.6836 0.6836 0.5859 0.5859 0.5081 0.5081 0.5059
0.1044 0.3369 0.3249 0.2919 0.2919 0.2912 0.2510 0.2510 0.2490 0.2130
0.2046 0.1734 0.1868 0.1656 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.64924225
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404411.00777625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30651836
PAW double counting = 61644.19921983 -60023.11564317
entropy T*S EENTRO = 0.00442331
eigenvalues EBANDS = -2497.93172856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96569317 eV
energy without entropy = -414.97011648 energy(sigma->0) = -414.96716760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11654
total energy-change (2. order) :-0.3059587E+00 (-0.2016142E-02)
number of electron 674.0000010 magnetization 0.1404596
augmentation part 200.1985699 magnetization 0.3968409
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.114917 electrons x Angstroem
Tr[quadrupol] -14448.995943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000386 eV
added-field ion interaction 6.793063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91554E-01 rms(broyden)= 0.91552E-01
rms(prec ) = 0.96949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3839
22.6360 2.6378 2.6378 2.3430 2.3430 1.5811 1.2898 1.2898 1.2234 1.2234
0.8647 0.8647 0.7024 0.7024 0.7265 0.6516 0.6516 0.5356 0.5356 0.5213
0.1044 0.3698 0.3282 0.3282 0.2920 0.2920 0.2831 0.2501 0.2501 0.2476
0.2130 0.2046 0.1868 0.1734 0.1656 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.44496874
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404397.57033836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96443159
PAW double counting = 61666.91684033 -60045.80641338
entropy T*S EENTRO = 0.00087094
eigenvalues EBANDS = -2514.15206283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27165192 eV
energy without entropy = -415.27252286 energy(sigma->0) = -415.27194223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11125
total energy-change (2. order) :-0.1195851E+00 (-0.1011371E-02)
number of electron 674.0000010 magnetization 0.0198393
augmentation part 200.2054428 magnetization 0.3349398
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.123108 electrons x Angstroem
Tr[quadrupol] -14448.655462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000443 eV
added-field ion interaction 8.011885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83986E-01 rms(broyden)= 0.83985E-01
rms(prec ) = 0.87089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
22.8488 2.6730 2.6730 2.1279 2.1279 1.7956 1.3027 1.3027 1.2967 1.2967
1.0341 1.0341 0.7458 0.7458 0.6710 0.6710 0.6682 0.5411 0.5411 0.4846
0.4846 0.1044 0.3444 0.3330 0.3102 0.2920 0.2920 0.2758 0.2504 0.2504
0.2462 0.2130 0.2046 0.1868 0.1734 0.1656 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.66373428
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404384.94902488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79060198
PAW double counting = 61660.95451756 -60039.75800368
entropy T*S EENTRO = 0.00112628
eigenvalues EBANDS = -2528.02423958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39123698 eV
energy without entropy = -415.39236327 energy(sigma->0) = -415.39161241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.8582135E-01 (-0.6675380E-03)
number of electron 674.0000010 magnetization 0.7463188
augmentation part 200.2036529 magnetization 1.0433107
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.116538 electrons x Angstroem
Tr[quadrupol] -14448.456071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction 7.584353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75609E-01 rms(broyden)= 0.75609E-01
rms(prec ) = 0.78616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3706
22.6056 2.7017 2.7017 2.4607 2.1684 2.1684 1.5105 1.3340 1.3340 1.1259
1.1259 0.9371 0.7790 0.7790 0.6818 0.6818 0.6014 0.6014 0.5253 0.5253
0.5530 0.4142 0.1044 0.3320 0.3289 0.2922 0.2922 0.2903 0.2046 0.2130
0.2666 0.2500 0.2500 0.2463 0.1868 0.1734 0.1656 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.23624845
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404378.84872640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68675110
PAW double counting = 61647.76488677 -60026.40803711
entropy T*S EENTRO = 0.00080435
eigenvalues EBANDS = -2533.83903654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47705833 eV
energy without entropy = -415.47786268 energy(sigma->0) = -415.47732645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12104
total energy-change (2. order) :-0.1059171E+00 (-0.1500423E-02)
number of electron 674.0000010 magnetization 1.1089293
augmentation part 200.1898487 magnetization 1.1968292
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.101670 electrons x Angstroem
Tr[quadrupol] -14448.178923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000302 eV
added-field ion interaction 6.616743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55191E-01 rms(broyden)= 0.55190E-01
rms(prec ) = 0.59583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
22.4565 2.9342 2.7016 2.7016 2.2926 2.2926 1.5928 1.3540 1.3540 1.1830
1.1830 0.8054 0.8054 0.7090 0.7090 0.7183 0.7183 0.7071 0.5184 0.5184
0.5263 0.5263 0.1044 0.3409 0.3409 0.3168 0.2921 0.2921 0.2878 0.2046
0.2130 0.2510 0.2510 0.2535 0.2452 0.1868 0.1734 0.1656 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.26873311
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404372.11884307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58750988
PAW double counting = 61643.26992984 -60021.69932843
entropy T*S EENTRO = -0.00097090
eigenvalues EBANDS = -2539.82005696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58297548 eV
energy without entropy = -415.58200457 energy(sigma->0) = -415.58265184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12088
total energy-change (2. order) :-0.6059380E-01 (-0.1495561E-02)
number of electron 674.0000010 magnetization 0.6779073
augmentation part 200.1802177 magnetization 0.6224406
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.092250 electrons x Angstroem
Tr[quadrupol] -14447.792548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction 5.728385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51642E-01 rms(broyden)= 0.51642E-01
rms(prec ) = 0.55988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3783
22.5393 3.8983 2.7137 2.7137 2.1341 2.1341 1.7577 1.3534 1.3534 1.2449
1.2449 0.9248 0.9248 0.7439 0.7439 0.6834 0.6834 0.7060 0.5609 0.5609
0.5125 0.5125 0.4205 0.1044 0.3453 0.3190 0.3190 0.2920 0.2920 0.2853
0.2046 0.2130 0.2500 0.2500 0.2514 0.2443 0.1868 0.1734 0.1656 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.38042848
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404361.98013745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52959174
PAW double counting = 61642.75692809 -60021.03362474
entropy T*S EENTRO = -0.00126101
eigenvalues EBANDS = -2549.22554544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64356927 eV
energy without entropy = -415.64230826 energy(sigma->0) = -415.64314894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11700
total energy-change (2. order) :-0.6665980E-01 (-0.1066532E-02)
number of electron 674.0000010 magnetization 0.5735751
augmentation part 200.1878078 magnetization 0.5555365
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.089469 electrons x Angstroem
Tr[quadrupol] -14447.317822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction 5.021829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38158E-01 rms(broyden)= 0.38157E-01
rms(prec ) = 0.41692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
22.4776 5.4363 2.7022 2.7022 2.0982 2.0982 2.0408 1.3324 1.3324 1.1206
1.1206 1.0953 1.0953 0.8332 0.7581 0.7581 0.6785 0.6785 0.5957 0.5594
0.5594 0.5109 0.5109 0.1044 0.3722 0.3317 0.3317 0.2921 0.2921 0.3038
0.2821 0.2046 0.2130 0.2504 0.2504 0.2491 0.2437 0.1868 0.1734 0.1656
0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.67388749
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404347.74707889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43173251
PAW double counting = 61643.20277490 -60021.47060205
entropy T*S EENTRO = -0.00104835
eigenvalues EBANDS = -2562.72994574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71022908 eV
energy without entropy = -415.70918073 energy(sigma->0) = -415.70987963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12201
total energy-change (2. order) :-0.7626107E-01 (-0.1117152E-02)
number of electron 674.0000010 magnetization 0.7365239
augmentation part 200.1981324 magnetization 0.6913613
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.081182 electrons x Angstroem
Tr[quadrupol] -14446.880270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction 4.314486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27043E-01 rms(broyden)= 0.27041E-01
rms(prec ) = 0.28054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4249
22.3047 7.1358 2.6931 2.6931 2.1770 2.1770 2.1102 1.3361 1.3361 1.1065
1.1065 1.1681 1.1681 0.7611 0.7611 0.6839 0.6839 0.7221 0.7221 0.5789
0.5789 0.5182 0.5182 0.4312 0.1044 0.3442 0.3353 0.3256 0.2921 0.2921
0.2991 0.2775 0.2046 0.2130 0.2503 0.2503 0.2494 0.2431 0.1868 0.1734
0.1656 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.96658531
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404334.51553944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31463968
PAW double counting = 61648.70094773 -60027.04257956
entropy T*S EENTRO = -0.00121124
eigenvalues EBANDS = -2575.13938369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78649015 eV
energy without entropy = -415.78527891 energy(sigma->0) = -415.78608641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11402
total energy-change (2. order) :-0.5660335E-01 (-0.5095860E-03)
number of electron 674.0000010 magnetization 0.6100703
augmentation part 200.1969533 magnetization 0.4952606
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.066811 electrons x Angstroem
Tr[quadrupol] -14446.617373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction 3.152061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34464E-01 rms(broyden)= 0.34464E-01
rms(prec ) = 0.37231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4378
22.4187 8.1083 2.7055 2.7055 2.1890 2.1890 2.0683 1.3438 1.3438 1.4195
1.1282 1.1282 1.2159 0.7536 0.7536 0.7821 0.7821 0.6717 0.6717 0.5207
0.5207 0.5785 0.5385 0.5385 0.1044 0.3885 0.3532 0.3216 0.3216 0.2922
0.2922 0.2931 0.2764 0.2046 0.2130 0.2504 0.2504 0.2493 0.2428 0.1868
0.1734 0.1656 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.80422310
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404327.76694234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24462532
PAW double counting = 61654.16216247 -60032.53304592
entropy T*S EENTRO = -0.00096535
eigenvalues EBANDS = -2580.68320184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84309350 eV
energy without entropy = -415.84212816 energy(sigma->0) = -415.84277172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10516
total energy-change (2. order) :-0.5102088E-01 (-0.7214016E-04)
number of electron 674.0000010 magnetization 0.3320710
augmentation part 200.1941492 magnetization 0.2276235
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.060345 electrons x Angstroem
Tr[quadrupol] -14446.564595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction 2.666919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27289E-01 rms(broyden)= 0.27288E-01
rms(prec ) = 0.28610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
22.6950 9.2697 2.7218 2.7218 2.2133 2.2133 2.0898 1.5074 1.3438 1.3438
1.3298 1.1663 1.1663 0.8848 0.8848 0.7526 0.7526 0.6724 0.6724 0.6027
0.5145 0.5145 0.5422 0.5422 0.5021 0.1044 0.3743 0.3350 0.3350 0.2922
0.2922 0.3029 0.2952 0.2046 0.2130 0.2710 0.2502 0.2502 0.2492 0.2429
0.1868 0.1734 0.1656 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.31910464
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404326.91902386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19697953
PAW double counting = 61654.61139144 -60032.98374411
entropy T*S EENTRO = -0.00104724
eigenvalues EBANDS = -2581.04782584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89411438 eV
energy without entropy = -415.89306715 energy(sigma->0) = -415.89376530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10644
total energy-change (2. order) :-0.6940341E-01 (-0.5753096E-04)
number of electron 674.0000010 magnetization 0.1092988
augmentation part 200.1939743 magnetization 0.0515658
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.054492 electrons x Angstroem
Tr[quadrupol] -14446.527795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction 2.245671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15811E-01 rms(broyden)= 0.15810E-01
rms(prec ) = 0.16346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
22.6680 9.4963 2.6988 2.6988 2.3902 1.9293 1.9293 1.8822 1.1167 1.1167
0.9267 0.9267 0.7390 0.7390 0.6061 0.6061 0.5117 0.5117 0.5941 0.5744
0.4071 0.3782 0.3782 0.1447 0.3277 0.3277 0.3127 0.3021 0.1656 0.1702
0.1734 0.1869 0.2056 0.2128 0.2795 0.2427 0.2467 0.2509 0.2546 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.89787684
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404326.30551917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12828941
PAW double counting = 61655.07750184 -60033.47970644
entropy T*S EENTRO = -0.00118853
eigenvalues EBANDS = -2581.21082281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96351779 eV
energy without entropy = -415.96232926 energy(sigma->0) = -415.96312161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10359
total energy-change (2. order) :-0.3095346E-01 (-0.3152264E-04)
number of electron 674.0000010 magnetization 0.0647414
augmentation part 200.1938439 magnetization 0.0502741
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.046333 electrons x Angstroem
Tr[quadrupol] -14446.554646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction 1.909454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88283E-02 rms(broyden)= 0.88277E-02
rms(prec ) = 0.94133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
22.6549 10.5026 2.6936 2.6936 2.4323 2.0798 2.0798 1.6599 1.1084 1.1084
0.9594 0.9594 0.7666 0.7666 0.6927 0.6927 0.6554 0.5034 0.5034 0.5324
0.5324 0.4386 0.3943 0.3516 0.3214 0.3214 0.3122 0.3010 0.1656 0.1686
0.1735 0.1891 0.1865 0.2113 0.2160 0.2782 0.2539 0.2537 0.2466 0.2466
0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.56168328
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404327.52383357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10284967
PAW double counting = 61652.42092383 -60030.82931321
entropy T*S EENTRO = -0.00123386
eigenvalues EBANDS = -2579.65559844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99447125 eV
energy without entropy = -415.99323739 energy(sigma->0) = -415.99405997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10334
total energy-change (2. order) :-0.1917883E-01 (-0.1369470E-04)
number of electron 674.0000010 magnetization 0.0169534
augmentation part 200.1955528 magnetization 0.0114715
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.038735 electrons x Angstroem
Tr[quadrupol] -14446.552210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction 1.480730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68281E-02 rms(broyden)= 0.68277E-02
rms(prec ) = 0.87389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5086
22.7012 11.2936 2.6914 2.6914 2.3973 2.1578 2.1578 1.4192 1.0859 1.0859
1.0387 1.0387 0.8999 0.7668 0.7668 0.6998 0.6998 0.5029 0.5029 0.5605
0.5605 0.4410 0.4036 0.3692 0.3494 0.3295 0.3197 0.3097 0.2995 0.1656
0.1690 0.1736 0.1836 0.1868 0.2109 0.2151 0.2774 0.2540 0.2515 0.2463
0.2463 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.13297875
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404327.93442087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08625926
PAW double counting = 61653.02816780 -60031.46055805
entropy T*S EENTRO = -0.00129143
eigenvalues EBANDS = -2578.79483659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01365009 eV
energy without entropy = -416.01235866 energy(sigma->0) = -416.01321961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9684
total energy-change (2. order) :-0.1182231E-01 (-0.9648576E-05)
number of electron 674.0000010 magnetization 0.0234336
augmentation part 200.1968718 magnetization 0.0243670
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.033945 electrons x Angstroem
Tr[quadrupol] -14446.561235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 1.297638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42090E-02 rms(broyden)= 0.42087E-02
rms(prec ) = 0.55417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
22.6410 11.7489 2.6905 2.6905 2.4419 2.1518 2.1518 1.4950 1.4950 1.0809
1.0809 0.9515 0.9515 0.7629 0.7629 0.6897 0.6897 0.5072 0.5072 0.5997
0.5997 0.5789 0.4204 0.3920 0.3565 0.3353 0.3353 0.1656 0.1682 0.1725
0.1725 0.1868 0.3152 0.3075 0.2988 0.2068 0.2132 0.2775 0.2539 0.2509
0.2464 0.2464 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.94989654
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404328.42201685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07695773
PAW double counting = 61652.77462140 -60031.22564607
entropy T*S EENTRO = -0.00131612
eigenvalues EBANDS = -2578.10802007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02547239 eV
energy without entropy = -416.02415627 energy(sigma->0) = -416.02503369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8198
total energy-change (2. order) :-0.2968197E-02 (-0.4136327E-05)
number of electron 674.0000010 magnetization 0.0584544
augmentation part 200.1967627 magnetization 0.0559847
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.029942 electrons x Angstroem
Tr[quadrupol] -14446.576658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 1.055264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32834E-02 rms(broyden)= 0.32831E-02
rms(prec ) = 0.40770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
22.5699 12.0194 2.6802 2.6802 2.6467 2.1392 2.1392 1.6734 1.6734 1.1107
1.1107 0.9788 0.9788 0.7633 0.7633 0.7756 0.6578 0.6578 0.5031 0.5031
0.5747 0.5747 0.4102 0.4102 0.3890 0.1605 0.1656 0.1731 0.1694 0.3523
0.3384 0.1867 0.2061 0.2131 0.3188 0.3123 0.3016 0.2845 0.2758 0.2540
0.2504 0.2467 0.2462 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.70752986
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404329.17314534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07734077
PAW double counting = 61652.48194709 -60030.93953336
entropy T*S EENTRO = -0.00132348
eigenvalues EBANDS = -2577.11130719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02844059 eV
energy without entropy = -416.02711711 energy(sigma->0) = -416.02799943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7744
total energy-change (2. order) :-0.1407559E-02 (-0.3227790E-05)
number of electron 674.0000010 magnetization 0.0523190
augmentation part 200.1957906 magnetization 0.0406461
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.025418 electrons x Angstroem
Tr[quadrupol] -14446.601407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 0.819985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36316E-02 rms(broyden)= 0.36314E-02
rms(prec ) = 0.40503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3500
14.4046 12.3142 2.7010 2.1394 2.1394 2.1832 1.8408 1.4314 1.4314 0.9847
0.9847 0.8923 0.8923 0.7271 0.7271 0.6119 0.6119 0.5303 0.5303 0.4847
0.4847 0.1228 0.3906 0.3906 0.3643 0.3409 0.1656 0.1693 0.1734 0.1865
0.2145 0.3132 0.3009 0.2895 0.2789 0.2676 0.2414 0.2453 0.2465 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47225854
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404330.32331600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08132512
PAW double counting = 61651.97271896 -60030.43141841
entropy T*S EENTRO = -0.00135888
eigenvalues EBANDS = -2575.73010854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02984815 eV
energy without entropy = -416.02848927 energy(sigma->0) = -416.02939519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6689
total energy-change (2. order) :-0.7308250E-03 (-0.1388735E-05)
number of electron 674.0000010 magnetization 0.0354072
augmentation part 200.1950076 magnetization 0.0249568
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.022775 electrons x Angstroem
Tr[quadrupol] -14446.617642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.666778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30888E-02 rms(broyden)= 0.30886E-02
rms(prec ) = 0.33198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
14.4388 12.3232 2.7039 2.1101 2.1101 2.2396 2.0085 1.5471 1.4148 0.9537
0.9537 0.9322 0.9322 0.7228 0.7228 0.6498 0.6498 0.5497 0.5497 0.5468
0.1267 0.4785 0.3968 0.3902 0.3902 0.1657 0.1693 0.1734 0.1865 0.3428
0.2146 0.3231 0.3085 0.2987 0.2905 0.2770 0.2582 0.2496 0.2467 0.2450
0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31905563
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404331.11964552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08426163
PAW double counting = 61651.57362016 -60030.03269382
entropy T*S EENTRO = -0.00135532
eigenvalues EBANDS = -2574.78387278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03057897 eV
energy without entropy = -416.02922365 energy(sigma->0) = -416.03012720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6394
total energy-change (2. order) :-0.4715092E-03 (-0.7854996E-06)
number of electron 674.0000010 magnetization -0.0002192
augmentation part 200.1948447 magnetization -0.0072252
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.021077 electrons x Angstroem
Tr[quadrupol] -14446.628327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.617064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22083E-02 rms(broyden)= 0.22080E-02
rms(prec ) = 0.25516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3470
14.8781 12.1962 3.0246 2.6060 1.9959 1.9959 2.1006 1.4734 1.2676 1.2676
1.0293 1.0293 0.9274 0.9274 0.7207 0.7207 0.6045 0.6045 0.5494 0.5494
0.4953 0.1262 0.3960 0.3960 0.3902 0.3478 0.3478 0.1657 0.1692 0.1734
0.1865 0.2145 0.3125 0.3047 0.2884 0.2834 0.2768 0.2400 0.2525 0.2492
0.2451 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26934358
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404331.59116864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08557070
PAW double counting = 61650.89120318 -60029.34860045
entropy T*S EENTRO = -0.00136158
eigenvalues EBANDS = -2574.26608833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03105048 eV
energy without entropy = -416.02968890 energy(sigma->0) = -416.03059662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6690
total energy-change (2. order) :-0.6599980E-03 (-0.9951187E-06)
number of electron 674.0000010 magnetization 0.0010691
augmentation part 200.1949962 magnetization 0.0018724
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.019078 electrons x Angstroem
Tr[quadrupol] -14446.636773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.501607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15016E-02 rms(broyden)= 0.15011E-02
rms(prec ) = 0.18626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
14.8134 12.2815 3.1879 2.6737 1.9916 1.9916 2.0964 1.6651 1.3469 1.3469
1.0222 1.0222 0.8931 0.8931 0.7245 0.7245 0.7251 0.7251 0.5528 0.5528
0.5499 0.1268 0.4387 0.4052 0.3818 0.3748 0.1657 0.1692 0.1734 0.1864
0.3444 0.3295 0.2145 0.3038 0.3038 0.2894 0.2770 0.2288 0.2618 0.2500
0.2496 0.2425 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15388863
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404332.09723911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08675390
PAW double counting = 61650.43226313 -60028.89094446
entropy T*S EENTRO = -0.00135976
eigenvalues EBANDS = -2573.64512387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03171048 eV
energy without entropy = -416.03035073 energy(sigma->0) = -416.03125723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6250
total energy-change (2. order) :-0.3677332E-03 (-0.4034456E-06)
number of electron 674.0000010 magnetization 0.0024105
augmentation part 200.1948874 magnetization 0.0028236
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.018071 electrons x Angstroem
Tr[quadrupol] -14446.635086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.367305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92357E-03 rms(broyden)= 0.92296E-03
rms(prec ) = 0.11406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
14.8389 12.2905 3.5347 2.6561 1.9977 1.9977 2.1094 1.7940 1.3352 1.3352
1.0259 1.0259 1.0316 0.9019 0.9019 0.7202 0.7202 0.6646 0.5490 0.5490
0.5597 0.5153 0.1319 0.4171 0.3931 0.3931 0.3811 0.3471 0.1657 0.1694
0.1734 0.1865 0.3245 0.2145 0.3034 0.3034 0.2893 0.2249 0.2770 0.2605
0.2424 0.2510 0.2494 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01958804
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404332.34756028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08765650
PAW double counting = 61650.29541674 -60028.75401725
entropy T*S EENTRO = -0.00135101
eigenvalues EBANDS = -2573.26186200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03207822 eV
energy without entropy = -416.03072721 energy(sigma->0) = -416.03162788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5119
total energy-change (2. order) :-0.2286965E-03 (-0.2642275E-06)
number of electron 674.0000010 magnetization -0.0020737
augmentation part 200.1948242 magnetization -0.0023033
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.017542 electrons x Angstroem
Tr[quadrupol] -14446.629699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.199532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47131E-03 rms(broyden)= 0.47011E-03
rms(prec ) = 0.52907E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
10.7299 10.1054 3.8954 2.5601 2.1155 1.6957 1.6957 1.3858 1.3858 1.2169
0.9111 0.9111 0.9375 0.8321 0.8321 0.7741 0.6159 0.5670 0.5670 0.4951
0.4323 0.3696 0.3696 0.1645 0.1653 0.1869 0.1726 0.1751 0.3341 0.3213
0.3138 0.3138 0.2230 0.2931 0.2810 0.2586 0.2501 0.2485 0.2429 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85181594
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404332.55158457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08850814
PAW double counting = 61650.14348245 -60028.60153767
entropy T*S EENTRO = -0.00134598
eigenvalues EBANDS = -2572.89169627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03230691 eV
energy without entropy = -416.03096093 energy(sigma->0) = -416.03185825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5346
total energy-change (2. order) :-0.3318781E-04 (-0.2171667E-06)
number of electron 674.0000010 magnetization 0.0012227
augmentation part 200.1949265 magnetization 0.0019347
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.015616 electrons x Angstroem
Tr[quadrupol] -14446.659474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.736742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12900E-02 rms(broyden)= 0.12895E-02
rms(prec ) = 0.18930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
10.9242 10.1152 4.0974 2.6185 2.1711 1.6905 1.6905 1.3395 1.3395 1.2637
0.8649 0.8649 1.0062 0.8917 0.8917 0.8925 0.6796 0.5665 0.5665 0.5047
0.1210 0.4118 0.4118 0.1864 0.1656 0.1695 0.1735 0.3830 0.3713 0.2153
0.3474 0.3164 0.3164 0.3113 0.2924 0.2794 0.2588 0.2423 0.2499 0.2491
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38902749
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404332.73426404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08903638
PAW double counting = 61650.00047953 -60028.45819497
entropy T*S EENTRO = -0.00135243
eigenvalues EBANDS = -2573.24712310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03234010 eV
energy without entropy = -416.03098767 energy(sigma->0) = -416.03188929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) :-0.9366791E-04 (-0.9292921E-07)
number of electron 674.0000010 magnetization 0.0032677
augmentation part 200.1949062 magnetization 0.0032423
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.014268 electrons x Angstroem
Tr[quadrupol] -14446.673586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.928552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13939E-02 rms(broyden)= 0.13935E-02
rms(prec ) = 0.20639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2248
10.9987 9.9650 4.1588 2.6353 2.1802 1.7363 1.7363 1.4586 1.4586 1.3002
1.0842 0.8517 0.8517 0.9409 0.8175 0.8175 0.7031 0.5611 0.5611 0.5026
0.5026 0.4718 0.0913 0.4025 0.3798 0.1656 0.1864 0.1695 0.1735 0.3434
0.3215 0.3122 0.3122 0.2119 0.2932 0.2794 0.2670 0.2562 0.2485 0.2485
0.2437 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.58083891
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404332.84445828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08936514
PAW double counting = 61650.06938588 -60028.52812738
entropy T*S EENTRO = -0.00135277
eigenvalues EBANDS = -2573.32813632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03243377 eV
energy without entropy = -416.03108100 energy(sigma->0) = -416.03198284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2871
total energy-change (2. order) :-0.1357259E-04 (-0.2606214E-07)
number of electron 674.0000010 magnetization 0.0002014
augmentation part 200.1949094 magnetization -0.0002804
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.013967 electrons x Angstroem
Tr[quadrupol] -14446.678582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.992305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11848E-02 rms(broyden)= 0.11844E-02
rms(prec ) = 0.17458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
10.8050 10.8050 4.5012 2.5777 2.1865 1.6560 1.6560 1.5535 1.5535 1.2926
1.0906 0.8426 0.8426 0.9504 0.8641 0.8641 0.8082 0.6650 0.5541 0.5541
0.5176 0.4635 0.4635 0.0911 0.3911 0.3716 0.1656 0.1694 0.1733 0.1864
0.1954 0.3338 0.3113 0.3113 0.3156 0.2894 0.2793 0.2351 0.2579 0.2443
0.2495 0.2495 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.64459215
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404332.87733693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08948686
PAW double counting = 61650.09813529 -60028.55706640
entropy T*S EENTRO = -0.00135174
eigenvalues EBANDS = -2573.35895763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03244734 eV
energy without entropy = -416.03109560 energy(sigma->0) = -416.03199676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3313
total energy-change (2. order) :-0.4057385E-04 (-0.5129266E-07)
number of electron 674.0000010 magnetization -0.0025643
augmentation part 200.1949005 magnetization -0.0024356
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.014130 electrons x Angstroem
Tr[quadrupol] -14446.683035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 1.046066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31036E-03 rms(broyden)= 0.30846E-03
rms(prec ) = 0.34188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2283
10.7297 10.7297 4.5702 2.5817 2.2254 1.7519 1.7519 1.4539 1.4539 1.3214
1.2101 1.1010 1.1010 0.8092 0.8092 0.8365 0.8365 0.7041 0.5654 0.5654
0.6080 0.0354 0.5235 0.4772 0.4021 0.3788 0.3584 0.1656 0.1872 0.1690
0.1768 0.1733 0.2132 0.3284 0.3165 0.3141 0.2975 0.2873 0.2780 0.2559
0.2430 0.2509 0.2490 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.69835275
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404332.94802670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08973215
PAW double counting = 61650.05347602 -60028.51238491
entropy T*S EENTRO = -0.00134785
eigenvalues EBANDS = -2573.34234044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03248791 eV
energy without entropy = -416.03114007 energy(sigma->0) = -416.03203863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5413
total energy-change (2. order) :-0.4230897E-04 (-0.2050532E-06)
number of electron 674.0000010 magnetization -0.0032684
augmentation part 200.1948447 magnetization -0.0024415
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.014853 electrons x Angstroem
Tr[quadrupol] -14446.681945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 1.055284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13061E-02 rms(broyden)= 0.13056E-02
rms(prec ) = 0.19074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0927
11.5499 3.7720 3.0567 1.9460 1.9460 2.1891 1.7361 1.7361 1.6326 1.3520
0.7854 0.7854 0.8471 0.8471 0.8164 0.7153 0.7153 0.0233 0.6531 0.5923
0.5314 0.5314 0.4493 0.4026 0.3758 0.1654 0.1689 0.1734 0.1754 0.3259
0.3165 0.3083 0.2301 0.2921 0.2908 0.2780 0.2567 0.2431 0.2502 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.70756984
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404333.02935718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09009506
PAW double counting = 61650.04209993 -60028.50060102
entropy T*S EENTRO = -0.00134359
eigenvalues EBANDS = -2573.27104430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03253022 eV
energy without entropy = -416.03118663 energy(sigma->0) = -416.03208236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2268
total energy-change (2. order) : 0.7071692E-05 (-0.1224689E-08)
number of electron 674.0000010 magnetization -0.0032684
augmentation part 200.1948447 magnetization -0.0024415
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.014667 electrons x Angstroem
Tr[quadrupol] -14446.679407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 1.042053 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.69433924
Ewald energy TEWEN = 354456.97941774
-Hartree energ DENC = -404332.98219553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08990275
PAW double counting = 61650.06585011 -60028.52447282
entropy T*S EENTRO = -0.00134426
eigenvalues EBANDS = -2573.30465369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03252315 eV
energy without entropy = -416.03117889 energy(sigma->0) = -416.03207506
--------------------------------------------------------------------------------------------------------
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 -73.9101 2 -73.8978 3 -73.9104 4 -73.9041 5 -73.9097
6 -73.9024 7 -73.9060 8 -73.9066 9 -73.9135 10 -73.9032
11 -73.9097 12 -73.9057 13 -73.9080 14 -73.9095 15 -73.9072
16 -73.9052 17 -74.4288 18 -74.4306 19 -74.4207 20 -74.4243
21 -74.4170 22 -74.4279 23 -74.4170 24 -74.4330 25 -74.4261
26 -74.4241 27 -74.4225 28 -74.4267 29 -74.4301 30 -74.4336
31 -74.4228 32 -74.4367 33 -74.4511 34 -74.4257 35 -74.4533
36 -74.4339 37 -74.4193 38 -74.4174 39 -74.4215 40 -74.4324
41 -74.4221 42 -74.4209 43 -74.4245 44 -74.4197 45 -74.4117
46 -74.4242 47 -74.4584 48 -74.4169 49 -73.9388 50 -73.8973
51 -73.9438 52 -73.8907 53 -73.9682 54 -73.8964 55 -73.9172
56 -73.9261 57 -73.9090 58 -73.9079 59 -73.9258 60 -73.8857
61 -73.9345 62 -73.9247 63 -73.9116 64 -73.9278 65 -39.3735
66 -40.7521 67 -40.0069 68 -40.2417 69 -77.7595 70 -76.5697
71 -76.0944 72 -76.0957 73 -94.9374
E-fermi : -0.2576 XC(G=0): -5.1275 alpha+bet : -5.3823
Fermi energy: -0.2575858581
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7555 1.00000
2 -21.4910 1.00000
3 -21.0644 1.00000
4 -20.3931 1.00000
5 -11.1417 1.00000
6 -10.3829 1.00000
7 -9.8583 1.00000
8 -8.9518 1.00000
9 -8.5000 1.00000
10 -8.0275 1.00000
11 -8.0240 1.00000
12 -8.0219 1.00000
13 -8.0173 1.00000
14 -8.0147 1.00000
15 -8.0115 1.00000
16 -7.4150 1.00000
17 -7.3374 1.00000
18 -7.2504 1.00000
19 -7.0941 1.00000
20 -7.0900 1.00000
21 -7.0833 1.00000
22 -6.9795 1.00000
23 -6.9520 1.00000
24 -6.9456 1.00000
25 -6.9438 1.00000
26 -6.9410 1.00000
27 -6.9352 1.00000
28 -6.9260 1.00000
29 -6.9242 1.00000
30 -6.9150 1.00000
31 -6.8661 1.00000
32 -6.5714 1.00000
33 -6.4872 1.00000
34 -6.4848 1.00000
35 -6.4834 1.00000
36 -6.2215 1.00000
37 -6.1914 1.00000
38 -6.1865 1.00000
39 -6.1835 1.00000
40 -6.1820 1.00000
41 -6.1773 1.00000
42 -6.1757 1.00000
43 -6.1739 1.00000
44 -6.1735 1.00000
45 -6.1714 1.00000
46 -6.1688 1.00000
47 -6.1673 1.00000
48 -6.1655 1.00000
49 -6.1633 1.00000
50 -6.1620 1.00000
51 -6.0887 1.00000
52 -6.0815 1.00000
53 -6.0751 1.00000
54 -6.0415 1.00000
55 -6.0201 1.00000
56 -6.0165 1.00000
57 -6.0135 1.00000
58 -6.0127 1.00000
59 -6.0099 1.00000
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Fermi energy: -0.2575858581
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
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337 -0.4106 1.00007
338 -0.4069 1.00010
339 -0.4028 1.00016
340 -0.3888 1.00065
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345 -0.1429 -0.00276
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380 2.5752 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
-6.707 0.000 0.000 -0.012 0.000 -6.804 0.000 0.000
0.000 -6.589 -0.001 -0.000 -0.011 0.000 -6.689 -0.000
0.000 -0.001 -6.582 0.000 0.000 0.000 -0.000 -6.682
-0.012 -0.000 0.000 -6.591 0.000 -0.012 -0.000 0.000
0.000 -0.011 0.000 0.000 -6.707 0.000 -0.011 0.000
-6.804 0.000 0.000 -0.012 0.000 -6.884 0.000 0.000
0.000 -6.689 -0.000 -0.000 -0.011 0.000 -6.773 -0.000
0.000 -0.000 -6.682 0.000 0.000 0.000 -0.000 -6.766
-0.012 -0.000 0.000 -6.691 0.000 -0.011 -0.000 0.000
0.000 -0.011 0.000 0.000 -6.804 0.000 -0.010 0.000
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.000 -0.053 -0.000 0.000 0.000 0.000 -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
-6.707 0.000 0.000 -0.012 0.000 -6.804 0.000 0.000
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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) -37.76582
E6 (eV) : -19.9723
E8 (eV) : -17.7935
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389922.15340389312.70524************ -356.71700 -135.24485 2.00668
Hartree400154.50438399633.09093************ -255.14403 -125.08450 38.90770
E(xc) -2991.32823 -2991.43226 -3010.01515 -0.38003 -0.19159 -0.06045
Local ************************808058.31607 597.15019 259.22811 -44.33803
n-local 308.67766 307.34453 241.25015 0.79511 2.24503 -1.65369
augment 3336.14833 3336.41256 3451.19552 0.19627 -0.91768 -0.16431
Kinetic 9863.84024 9856.82165 10169.48313 13.00111 -0.79441 4.70555
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73291 -39.65845 -26.74395 0.01773 0.00287 -0.01277
-------------------------------------------------------------------------------------
Total -65.29336 -65.98359 4.27603 -1.08065 -0.75701 -0.60931
in kB -33.82568 -34.18326 2.21523 -0.55984 -0.39217 -0.31566
external pressure = -21.93 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.432E+02 -.339E+02 -.261E+04 0.431E+02 0.339E+02 0.261E+04 0.112E+00 0.867E-01 0.909E+00 -.123E-04 0.133E-03 0.777E-02
-.375E+02 0.560E+02 -.258E+03 0.387E+02 -.579E+02 0.257E+03 -.121E+01 0.238E+01 0.523E+00 0.975E-04 0.545E-05 -.888E-03
-.557E+02 -.756E+02 -.279E+03 0.597E+02 0.809E+02 0.276E+03 -.395E+01 -.552E+01 0.249E+01 0.155E-03 0.190E-03 -.897E-03
-.324E+02 0.333E+02 -.318E+03 0.392E+02 -.368E+02 0.321E+03 -.692E+01 0.355E+01 -.254E+01 -.169E-03 0.739E-04 -.834E-03
0.173E+02 -.932E+02 -.329E+03 -.173E+02 0.101E+03 0.331E+03 -.976E-01 -.779E+01 -.211E+01 -.105E-03 0.702E-04 -.742E-03
-.122E+02 -.619E+02 -.167E+04 -.148E+02 0.518E+02 0.167E+04 0.268E+02 0.100E+02 0.281E+01 0.409E-03 0.555E-03 -.549E-02
0.174E+03 -.323E+01 -.184E+04 -.208E+03 -.182E+02 0.182E+04 0.341E+02 0.217E+02 0.177E+02 -.585E-03 0.449E-03 -.464E-02
-.212E+03 0.280E+03 -.167E+04 0.234E+03 -.320E+03 0.167E+04 -.215E+02 0.393E+02 -.152E+01 0.594E-03 -.112E-03 -.465E-02
0.257E+03 0.935E+01 -.167E+04 -.305E+03 -.150E+02 0.169E+04 0.476E+02 0.590E+01 -.147E+02 -.187E-03 0.368E-03 -.468E-02
-.164E+03 -.212E+03 -.172E+04 0.167E+03 0.221E+03 0.173E+04 -.368E+01 -.946E+01 -.757E+01 0.440E-03 0.542E-03 -.452E-02
-----------------------------------------------------------------------------------------------
-.713E+02 -.605E+02 0.327E+01 -.341E-12 -.284E-13 0.773E-11 0.713E+02 0.605E+02 -.429E+01 0.686E-03 0.207E-02 0.101E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00308 6.36650 0.02673 0.000177 -0.000872 -0.001782
9.61854 8.76605 0.02079 0.002889 0.002465 -0.001650
8.23393 6.36678 0.02994 0.002241 0.002401 -0.007246
6.84685 8.76664 0.02776 -0.001332 0.000319 0.002589
12.39052 3.96453 0.03008 -0.005556 0.005402 -0.005403
11.00557 1.56412 0.03167 0.000192 -0.000726 0.015086
9.61889 3.96602 0.02725 0.000560 -0.001042 0.008653
2.68935 1.56617 0.02635 0.006896 0.000357 0.002031
15.16251 8.76646 0.03353 -0.002803 0.003095 -0.000899
13.77453 6.36631 0.02767 -0.003362 0.003753 -0.014321
12.38919 8.76621 0.02717 0.000081 0.001348 -0.005090
5.46177 6.36598 0.02960 0.000817 0.003548 -0.016386
8.23264 1.56419 0.02923 0.001112 0.001080 0.008847
6.84763 3.96499 0.03096 0.006187 -0.003169 -0.009442
5.46012 1.56423 0.02947 0.000916 -0.001680 -0.003998
4.07483 3.96445 0.02864 -0.000769 -0.001131 -0.013960
12.38922 7.16293 2.32181 -0.002677 0.000020 -0.008832
11.00311 4.76200 2.32402 0.002253 -0.003093 -0.006475
9.61885 7.16440 2.32443 0.010253 -0.004241 -0.006833
13.77751 4.76201 2.32284 -0.006673 -0.000319 -0.021525
11.00412 9.56349 2.32282 0.006276 -0.001783 0.002979
4.07868 2.36477 2.32785 0.008054 -0.005659 -0.001364
8.23465 9.56510 2.31747 0.009488 -0.002675 -0.001947
12.39653 2.36455 2.32928 -0.014562 -0.006933 -0.005157
8.23208 4.76317 2.32658 0.013019 -0.018556 -0.016629
6.84716 7.16143 2.32540 -0.001028 0.001346 -0.023284
5.46116 4.76166 2.32281 -0.000469 -0.004559 -0.036355
15.16223 7.16044 2.32325 -0.002190 0.003369 -0.015842
9.61952 2.36286 2.32566 -0.003989 -0.006214 0.006094
13.77514 9.56492 2.32674 0.001607 0.001417 0.000914
6.84513 2.36322 2.32701 0.018405 -0.006153 0.002688
16.54913 9.55910 2.33115 -0.007057 0.012270 0.003090
5.46555 3.15772 4.58594 -0.022251 -0.019426 -0.075844
4.07243 5.55817 4.56775 -0.005601 -0.003028 -0.062067
2.69109 3.15662 4.58902 -0.022194 -0.006981 -0.043772
12.38327 5.55456 4.57453 0.005066 0.002258 -0.012782
6.85121 0.76113 4.58764 -0.017690 -0.012994 -0.016831
11.00434 7.95798 4.58014 0.002756 0.000003 -0.006387
4.07581 0.75582 4.57970 -0.001772 0.001923 -0.002688
13.77605 7.96515 4.57532 0.001311 0.000581 -0.011109
9.61826 5.55086 4.58725 0.032793 0.004490 -0.075206
8.24030 3.15243 4.58616 0.020211 -0.017146 -0.060325
6.85383 5.55480 4.57598 -0.018197 0.017656 -0.110678
11.00271 3.15588 4.58522 0.029119 -0.028675 -0.032289
8.23289 7.96245 4.57561 0.002922 0.065481 -0.077035
1.30162 0.75863 4.57995 0.010628 -0.003237 0.010902
5.46210 7.95895 4.58609 -0.003978 0.021367 -0.039673
9.61702 0.76058 4.58850 0.017546 -0.015111 -0.006641
6.85337 3.93312 6.84904 -0.032105 0.019782 -0.166372
5.45904 1.54032 6.87941 -0.007560 -0.007177 0.038418
4.05741 3.94686 6.85288 -0.032240 -0.005133 -0.022324
8.23609 1.54873 6.90764 -0.004162 -0.018124 -0.090005
5.46858 6.36351 6.83213 -0.018488 0.032974 -0.043281
15.15587 8.75988 6.88397 0.011096 -0.016192 0.022724
13.75337 6.36485 6.84321 0.000778 0.000570 -0.000755
12.38666 8.75707 6.87772 -0.004581 -0.012353 0.031479
2.68514 1.54277 6.87844 -0.007631 0.010588 0.021416
12.37780 3.95054 6.88016 0.026237 0.005899 0.018788
11.00284 1.54989 6.88052 0.008817 -0.008740 0.046575
9.62714 3.94194 6.89995 0.059205 0.021444 -0.209695
9.61924 8.75126 6.87862 0.020013 0.047115 0.021870
8.25257 6.37392 6.85707 0.019235 0.051586 -0.098761
6.85283 8.75819 6.88112 -0.015724 0.025876 0.022448
10.99876 6.34808 6.88170 0.032113 0.026737 0.028164
8.23004 3.76576 9.59079 -0.002420 0.523713 -0.077709
8.20952 5.51528 8.94144 0.110243 -0.190802 -0.509425
5.55484 4.75755 9.47399 -0.091278 0.090752 0.093223
4.75360 6.10082 9.42695 -0.109924 -0.234822 0.052571
7.65231 4.76026 9.29339 -0.105756 -0.026766 -0.229790
4.71399 5.15567 9.16424 -0.032076 0.194799 0.312359
8.46805 3.39976 10.86093 0.641035 -0.850062 0.038277
6.39191 4.52249 11.57608 0.058951 0.208704 0.163945
7.78539 4.70243 11.19557 -0.593405 0.129087 1.329735
-----------------------------------------------------------------------------------
total drift: -0.000145 -0.000239 -0.011647
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.7983408368 eV
energy without entropy= -453.7969965726 energy(sigma->0) = -453.79789275
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.203 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.203 7.792
7 0.375 0.213 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.273 7.197 7.836
18 0.366 0.273 7.197 7.836
19 0.365 0.273 7.198 7.835
20 0.366 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.835
25 0.366 0.273 7.198 7.836
26 0.366 0.273 7.198 7.837
27 0.366 0.274 7.199 7.838
28 0.366 0.274 7.198 7.837
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.198 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.276 7.194 7.836
34 0.367 0.275 7.200 7.841
35 0.366 0.275 7.193 7.834
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.198 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.274 7.197 7.837
41 0.366 0.273 7.199 7.838
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.200 7.842
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.201 7.840
46 0.366 0.273 7.198 7.837
47 0.366 0.275 7.193 7.835
48 0.365 0.273 7.198 7.837
49 0.368 0.216 7.222 7.807
50 0.375 0.214 7.206 7.795
51 0.363 0.212 7.212 7.787
52 0.375 0.214 7.205 7.793
53 0.367 0.218 7.215 7.800
54 0.375 0.214 7.205 7.794
55 0.376 0.214 7.210 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.203 7.793
58 0.375 0.214 7.204 7.794
59 0.376 0.216 7.201 7.793
60 0.376 0.215 7.214 7.805
61 0.377 0.217 7.200 7.794
62 0.384 0.225 7.221 7.829
63 0.375 0.215 7.203 7.794
64 0.376 0.217 7.202 7.795
65 0.967 0.728 0.338 2.033
66 1.133 0.642 0.336 2.111
67 1.163 0.642 0.351 2.155
68 1.166 0.621 0.346 2.133
69 0.152 0.632 0.000 0.785
70 0.148 0.638 0.000 0.786
71 0.153 0.630 0.000 0.783
72 0.154 0.625 0.000 0.779
73 0.523 0.684 0.105 1.312
--------------------------------------------------
tot 29.25 21.47 462.35 513.07
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): 5641.822
User time (sec): 4473.772
System time (sec): 1168.050
Elapsed time (sec): 5652.264
Maximum memory used (kb): 200296.
Average memory used (kb): N/A
Minor page faults: 550175
Major page faults: 7
Voluntary context switches: 3228