iterations/neb1_max2_image01_iter29_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:04:12
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- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 18 2.80
17 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 19 2.80 23 2.80
21 2.81
3 0.411 0.663 0.000- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 10 2.77 1 2.77 18 2.79 20 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.000- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.78 25 2.79 27 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80
22 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 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 28 2.77 30 2.77 18 2.77
20 2.77 11 2.80 1 2.80 10 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 17 2.77 29 2.77 25 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.079- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.77 25 2.78
18 2.78 1 2.79 2 2.80 3 2.80
20 0.995 0.496 0.080- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 22 2.77 27 2.77 17 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 37 2.77 31 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.247 0.080- 27 2.76 31 2.76 35 2.77 39 2.77 33 2.77 20 2.77 24 2.77 23 2.77
21 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.77 39 2.78 46 2.78
26 2.78 8 2.79 2 2.80 4 2.80
24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 18 2.77 22 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 42 2.77 27 2.77 18 2.77 29 2.77 26 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.245 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 25 2.77 19 2.77
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 47 2.77 17 2.77 40 2.77 27 2.77 26 2.77 30 2.77
32 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 31 2.77 18 2.77 25 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 48 2.77 17 2.77 31 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 22 2.76 27 2.77 33 2.77 25 2.77 30 2.77 21 2.77 29 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 48 2.77 46 2.77 26 2.77 29 2.77 28 2.77 30 2.77 23 2.77
24 2.78 6 2.80 9 2.80 4 2.80
33 0.329 0.329 0.158- 49 2.76 22 2.77 42 2.77 43 2.77 37 2.77 31 2.77 34 2.77 39 2.77
35 2.77 27 2.79 51 2.80 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78
47 2.78 43 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 22 2.77 39 2.77 34 2.77 24 2.77 44 2.77 46 2.77 36 2.77 33 2.77
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 44 2.77 35 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 38 2.77 39 2.77 42 2.77 21 2.77 48 2.77
31 2.77 52 2.80 56 2.80 50 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 41 2.77 40 2.77 45 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 21 2.77 46 2.77 38 2.77 33 2.77
23 2.78 61 2.80 50 2.80 57 2.80
40 0.828 0.830 0.157- 30 2.76 48 2.77 17 2.77 37 2.77 28 2.77 47 2.77 38 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 19 2.76 62 2.76 36 2.76 25 2.76 38 2.77 43 2.77 42 2.78
44 2.78 60 2.79 45 2.79 64 2.81
42 0.579 0.329 0.157- 29 2.75 31 2.76 48 2.77 33 2.77 37 2.77 25 2.77 44 2.77 41 2.78
43 2.78 49 2.79 60 2.79 52 2.82
43 0.329 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 42 2.78 47 2.78 34 2.78
45 2.78 53 2.78 62 2.79 49 2.80
44 0.829 0.328 0.157- 24 2.75 46 2.76 29 2.76 48 2.77 35 2.77 60 2.77 36 2.77 18 2.77
42 2.77 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.76 19 2.76 39 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.79 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.76 45 2.76 32 2.77 24 2.77 35 2.77 39 2.77 47 2.77 48 2.77
23 2.78 63 2.80 57 2.80 59 2.80
47 0.078 0.829 0.157- 53 2.75 32 2.75 48 2.77 28 2.77 45 2.77 46 2.77 40 2.77 26 2.77
43 2.78 34 2.78 63 2.81 54 2.82
48 0.828 0.079 0.158- 44 2.77 42 2.77 32 2.77 47 2.77 40 2.77 30 2.77 46 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.412 0.235- 66 2.71 33 2.76 52 2.78 50 2.78 53 2.79 42 2.79 51 2.79 60 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.160 0.413 0.236- 58 2.76 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80
34 2.81
52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.664 0.235- 47 2.75 54 2.76 63 2.76 34 2.78 68 2.78 43 2.78 49 2.79 55 2.79
51 2.79 62 2.79
54 0.911 0.912 0.237- 53 2.76 52 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.77 59 2.77 50 2.77 51 2.77 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.76 59 2.77 64 2.77 57 2.78 55 2.78 35 2.80 44 2.80
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.78 41 2.79 42 2.79 49 2.80
62 2.81
61 0.411 0.913 0.237- 62 2.74 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.22 61 2.74 64 2.75 45 2.75 63 2.76 41 2.76 43 2.79 53 2.79
60 2.81 49 2.82
63 0.162 0.913 0.237- 62 2.76 57 2.76 53 2.76 59 2.77 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.537 0.411 0.319- 69 1.00 66 1.52
66 0.453 0.560 0.302- 69 0.99 65 1.52 62 2.22 49 2.71
67 0.250 0.505 0.327- 70 0.99 68 1.54
68 0.104 0.635 0.326- 70 0.98 67 1.54 53 2.78
69 0.438 0.484 0.314- 66 0.99 65 1.00
70 0.152 0.534 0.322- 68 0.98 67 0.99
71 0.596 0.380 0.385-
72 0.340 0.510 0.397-
73 0.478 0.405 0.412-
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
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660970110 0.663065290 0.000590660
0.411136450 0.913023290 0.000468780
0.411059370 0.663109000 0.000435330
0.160861510 0.913135490 0.000659820
0.911073940 0.412863840 0.000622480
0.911311820 0.162700250 0.000940480
0.661224140 0.412834190 0.000580690
0.161156320 0.163159500 0.000782250
0.910962970 0.913021380 0.000827740
0.910692520 0.663153270 0.000487000
0.661010060 0.912859970 0.000717730
0.160865980 0.663088090 0.000367830
0.661198070 0.162622950 0.000816000
0.411213360 0.412767080 0.000492620
0.411144790 0.162812970 0.000941460
0.161086050 0.412828170 0.000581700
0.744593430 0.745915290 0.079748890
0.745003410 0.495713130 0.079525310
0.494640560 0.746312680 0.079477840
0.994735190 0.495940870 0.079500150
0.494753230 0.995921150 0.079912450
0.245101290 0.246510350 0.080124200
0.244638030 0.996691470 0.079533570
0.995316130 0.246037320 0.079939460
0.494791380 0.495875660 0.079263950
0.244502180 0.746080290 0.079292550
0.244748580 0.495856600 0.079328970
0.994571760 0.745808920 0.079521360
0.744923040 0.245654180 0.079731180
0.744515930 0.995915720 0.079964780
0.494640330 0.246047430 0.079866810
0.994823970 0.995792140 0.080058130
0.328748970 0.329346600 0.157889110
0.077951430 0.578835240 0.156749420
0.078645970 0.328999910 0.157789390
0.828166430 0.578505290 0.157220240
0.578067000 0.079103470 0.157836550
0.578012840 0.829284680 0.157548350
0.327992510 0.079531960 0.157731550
0.827899260 0.829592810 0.157412670
0.578861070 0.578942470 0.156757050
0.578815000 0.328652820 0.157035390
0.328561800 0.579179560 0.156380650
0.829449010 0.327908760 0.157221540
0.327075860 0.831069680 0.156643020
0.078138690 0.079386980 0.157749790
0.077954540 0.829483620 0.157273700
0.828295970 0.079029560 0.157787360
0.411620680 0.412043700 0.235477540
0.411698620 0.161236670 0.237083490
0.159703150 0.412757920 0.236296420
0.662013500 0.161761130 0.236802510
0.160834830 0.663990230 0.234584870
0.911136240 0.912447540 0.236985320
0.909708300 0.663216590 0.235612960
0.661255000 0.912482510 0.236952480
0.161406060 0.161794290 0.237040010
0.911134550 0.412135640 0.236632980
0.911659900 0.161891970 0.237023970
0.663936490 0.411866960 0.235290000
0.411360610 0.912860920 0.236674740
0.411916220 0.665974040 0.234139330
0.161533850 0.912819930 0.236672310
0.661571550 0.662547790 0.236543990
0.536803930 0.410677950 0.319372080
0.452785130 0.559733750 0.301901010
0.250479890 0.505313740 0.327084100
0.104126540 0.635426830 0.325964510
0.437868970 0.484095330 0.313692810
0.151701780 0.533982640 0.321911730
0.596087300 0.380252830 0.384611620
0.339749920 0.509601030 0.397485610
0.478168860 0.405436140 0.411817080
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
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66097011 0.66306529 0.00059066
0.41113645 0.91302329 0.00046878
0.41105937 0.66310900 0.00043533
0.16086151 0.91313549 0.00065982
0.91107394 0.41286384 0.00062248
0.91131182 0.16270025 0.00094048
0.66122414 0.41283419 0.00058069
0.16115632 0.16315950 0.00078225
0.91096297 0.91302138 0.00082774
0.91069252 0.66315327 0.00048700
0.66101006 0.91285997 0.00071773
0.16086598 0.66308809 0.00036783
0.66119807 0.16262295 0.00081600
0.41121336 0.41276708 0.00049262
0.41114479 0.16281297 0.00094146
0.16108605 0.41282817 0.00058170
0.74459343 0.74591529 0.07974889
0.74500341 0.49571313 0.07952531
0.49464056 0.74631268 0.07947784
0.99473519 0.49594087 0.07950015
0.49475323 0.99592115 0.07991245
0.24510129 0.24651035 0.08012420
0.24463803 0.99669147 0.07953357
0.99531613 0.24603732 0.07993946
0.49479138 0.49587566 0.07926395
0.24450218 0.74608029 0.07929255
0.24474858 0.49585660 0.07932897
0.99457176 0.74580892 0.07952136
0.74492304 0.24565418 0.07973118
0.74451593 0.99591572 0.07996478
0.49464033 0.24604743 0.07986681
0.99482397 0.99579214 0.08005813
0.32874897 0.32934660 0.15788911
0.07795143 0.57883524 0.15674942
0.07864597 0.32899991 0.15778939
0.82816643 0.57850529 0.15722024
0.57806700 0.07910347 0.15783655
0.57801284 0.82928468 0.15754835
0.32799251 0.07953196 0.15773155
0.82789926 0.82959281 0.15741267
0.57886107 0.57894247 0.15675705
0.57881500 0.32865282 0.15703539
0.32856180 0.57917956 0.15638065
0.82944901 0.32790876 0.15722154
0.32707586 0.83106968 0.15664302
0.07813869 0.07938698 0.15774979
0.07795454 0.82948362 0.15727370
0.82829597 0.07902956 0.15778736
0.41162068 0.41204370 0.23547754
0.41169862 0.16123667 0.23708349
0.15970315 0.41275792 0.23629642
0.66201350 0.16176113 0.23680251
0.16083483 0.66399023 0.23458487
0.91113624 0.91244754 0.23698532
0.90970830 0.66321659 0.23561296
0.66125500 0.91248251 0.23695248
0.16140606 0.16179429 0.23704001
0.91113455 0.41213564 0.23663298
0.91165990 0.16189197 0.23702397
0.66393649 0.41186696 0.23529000
0.41136061 0.91286092 0.23667474
0.41191622 0.66597404 0.23413933
0.16153385 0.91281993 0.23667231
0.66157155 0.66254779 0.23654399
0.53680393 0.41067795 0.31937208
0.45278513 0.55973375 0.30190101
0.25047989 0.50531374 0.32708410
0.10412654 0.63542683 0.32596451
0.43786897 0.48409533 0.31369281
0.15170178 0.53398264 0.32191173
0.59608730 0.38025283 0.38461162
0.33974992 0.50960103 0.39748561
0.47816886 0.40543614 0.41181708
position of ions in cartesian coordinates (Angst):
11.00377780 6.36644558 0.01716010
9.61952671 8.76642644 0.01361919
8.23328493 6.36686527 0.01264739
6.84537565 8.76750374 0.01916936
12.38967469 3.96412723 0.01808455
11.00554286 1.56217239 0.02732321
9.61945079 3.96384254 0.01687044
2.69119029 1.56658189 0.02272625
15.16104235 8.76640811 0.02404784
13.77291270 6.36729033 0.01414852
12.38894487 8.76485832 0.02085179
5.45930012 6.36666450 0.01068635
8.23212842 1.56143019 0.02370677
6.84723445 3.96319818 0.01431180
5.46086628 1.56325467 0.02735168
4.07443683 3.96378474 0.01689979
12.39017590 7.16193288 2.31689758
11.00773831 4.75960771 2.31040204
9.62117654 7.16574844 2.30902292
13.77775184 4.76179437 2.30967108
11.00611760 9.56237327 2.32164939
4.08393092 2.36687812 2.32780124
8.23738583 9.56976953 2.31064201
12.39886500 2.36233631 2.32243410
8.23456374 4.76116825 2.30280890
6.84662930 7.16351714 2.30363980
5.46225876 4.76098524 2.30469789
15.16107078 7.16091157 2.31028728
9.62065814 2.35865758 2.31638306
13.77518137 9.56232114 2.32316971
6.84797893 2.36243338 2.32032344
16.54963632 9.56113458 2.32588175
5.47052287 3.16223340 4.58705942
4.07298346 5.55770768 4.55394867
2.69573427 3.15890464 4.58416231
12.38871247 5.55453966 4.56762713
6.84747663 0.75951485 4.58553242
11.00546768 7.96240712 4.57715952
4.07730128 0.76362902 4.58248192
13.77764133 7.96536565 4.57321769
9.62711256 5.55873726 4.55417034
8.23913380 3.15557205 4.56225679
6.85338409 5.56101369 4.54323502
11.01376314 3.14842793 4.56766490
8.23324974 7.97954587 4.55085750
1.30639348 0.76223699 4.58301184
5.46247453 7.96431725 4.56918027
9.62133027 0.75880520 4.58410333
6.84774035 3.95625263 6.84119042
5.45826840 1.54811977 6.88784714
4.05871533 3.96311023 6.86498086
8.23639156 1.55315539 6.87968400
5.46395573 6.37532643 6.81525621
15.15978233 8.76089836 6.88499507
13.76235176 6.36789830 6.84512470
12.38956807 8.76123413 6.88404099
2.68639116 1.55347378 6.88658395
12.38630993 3.95713539 6.87475874
11.00492133 1.55441166 6.88611794
9.64416055 3.95455565 6.83574193
9.62111186 8.76486744 6.87597197
8.25866694 6.39437405 6.80231220
6.85108053 8.76447388 6.87590137
11.00757717 6.36147679 6.87217337
8.22806345 3.94313933 9.27852913
8.12283876 5.37430403 8.77095242
5.57822640 4.85178832 9.50258191
4.67689688 6.10107390 9.47005512
7.53816705 4.64805898 9.11353264
4.64200804 5.12705381 9.35231209
8.71667209 3.65101143 11.17389511
6.59172059 4.89295289 11.54791556
7.54892464 3.89280990 11.96427933
--------------------------------------------------------------------------------------------------------
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 4614 (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) : 0.4224872E+04 (-0.2538391E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14413.527595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531196
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -403218.19922598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73172039
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00124914
eigenvalues EBANDS = 2466.86103848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.87150155 eV
energy without entropy = 4224.87025241 energy(sigma->0) = 4224.87108517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4329448E+04 (-0.3924909E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14413.527595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531196
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -403218.19922598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73172039
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00139393
eigenvalues EBANDS = -1862.58708561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.57647774 eV
energy without entropy = -104.57787167 energy(sigma->0) = -104.57694239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3225522E+03 (-0.3014040E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14413.527595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531196
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -403218.19922598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73172039
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01077091
eigenvalues EBANDS = -2185.14865424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.12866940 eV
energy without entropy = -427.13944031 energy(sigma->0) = -427.13225970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) :-0.8449008E+01 (-0.8349172E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14413.527595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531196
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -403218.19922598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73172039
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01206346
eigenvalues EBANDS = -2193.59895485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.57767745 eV
energy without entropy = -435.58974091 energy(sigma->0) = -435.58169860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.3070540E+00 (-0.3062142E+00)
number of electron 674.0000009 magnetization 69.8753166
augmentation part 188.3501738 magnetization 53.5990462
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14413.527595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10006E+02 rms(broyden)= 0.10005E+02
rms(prec ) = 0.10081E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531196
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -403218.19922598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73172039
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01209083
eigenvalues EBANDS = -2193.90603625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.88473149 eV
energy without entropy = -435.89682232 energy(sigma->0) = -435.88876177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9712
total energy-change (2. order) : 0.4686957E+02 (-0.1114370E+02)
number of electron 674.0000009 magnetization 67.1657305
augmentation part 199.3537193 magnetization 50.3695433
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.795840 electrons x Angstroem
Tr[quadrupol] -14400.648360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018529 eV
added-field ion interaction 11.452433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73285E+01 rms(broyden)= 0.73278E+01
rms(prec ) = 0.78563E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9037
0.9037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.08618604
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402384.09903538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12939942
PAW double counting = 52121.20940236 -50413.17167856
entropy T*S EENTRO = 0.01289955
eigenvalues EBANDS = -2907.15181479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01515748 eV
energy without entropy = -389.02805704 energy(sigma->0) = -389.01945733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11332
total energy-change (2. order) :-0.4185195E+03 (-0.4523307E+02)
number of electron 674.0000008 magnetization 65.6388492
augmentation part 181.1896720 magnetization 47.1667652
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.513559 electrons x Angstroem
Tr[quadrupol] -14407.200161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.241180 eV
added-field ion interaction -346.373680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14937E+02 rms(broyden)= 0.14937E+02
rms(prec ) = 0.20224E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6047
1.0610 0.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1006.03742234
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -403197.15126069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.34672484
PAW double counting = 56072.51038947 -54397.23319292
entropy T*S EENTRO = -0.00192515
eigenvalues EBANDS = -2113.01232548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -807.53468374 eV
energy without entropy = -807.53275859 energy(sigma->0) = -807.53404202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10020
total energy-change (2. order) : 0.3080647E+03 (-0.1179234E+02)
number of electron 674.0000010 magnetization 62.7974921
augmentation part 195.8746500 magnetization 50.6768521
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.498254 electrons x Angstroem
Tr[quadrupol] -14415.075691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.182588 eV
added-field ion interaction 110.489010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91830E+01 rms(broyden)= 0.91827E+01
rms(prec ) = 0.10342E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6272
1.3978 0.3243 0.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1463.95870431
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402908.09212519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.29912049
PAW double counting = 58030.94840854 -56380.22835623
entropy T*S EENTRO = -0.01679692
eigenvalues EBANDS = -2527.30844465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.47000578 eV
energy without entropy = -499.45320886 energy(sigma->0) = -499.46440681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) : 0.8188790E+02 (-0.6683439E+01)
number of electron 674.0000009 magnetization 60.3135731
augmentation part 200.7049029 magnetization 49.0433281
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.177702 electrons x Angstroem
Tr[quadrupol] -14391.837477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000924 eV
added-field ion interaction -6.268566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56974E+01 rms(broyden)= 0.56973E+01
rms(prec ) = 0.75368E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
1.6942 0.6467 0.3805 0.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.38279183
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402272.43088036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.87326347
PAW double counting = 60860.51620573 -59239.97058684
entropy T*S EENTRO = -0.02034117
eigenvalues EBANDS = -2938.90204337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58210684 eV
energy without entropy = -417.56176567 energy(sigma->0) = -417.57532645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10329
total energy-change (2. order) : 0.1465281E+02 (-0.4293345E+01)
number of electron 674.0000009 magnetization 58.5835761
augmentation part 199.6165066 magnetization 44.6903528
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.807864 electrons x Angstroem
Tr[quadrupol] -14422.210617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.230648 eV
added-field ion interaction -99.049261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46695E+01 rms(broyden)= 0.46691E+01
rms(prec ) = 0.68457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6896
1.7995 0.6521 0.5234 0.3484 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1254.37237217
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -403024.23150001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.47303554
PAW double counting = 61364.72902586 -59736.66020432
entropy T*S EENTRO = 0.00135672
eigenvalues EBANDS = -2088.58286645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.92929663 eV
energy without entropy = -402.93065335 energy(sigma->0) = -402.92974887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10323
total energy-change (2. order) : 0.1798547E+02 (-0.2500111E+01)
number of electron 674.0000010 magnetization 56.8894453
augmentation part 199.2563896 magnetization 39.7335777
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.344224 electrons x Angstroem
Tr[quadrupol] -14437.206250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.052862 eV
added-field ion interaction -59.450311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42496E+01 rms(broyden)= 0.42493E+01
rms(prec ) = 0.52255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6686
2.0863 0.7031 0.4416 0.4416 0.1261 0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.14910840
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -403310.05143505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.50645659
PAW double counting = 61785.92955853 -60158.75365436
entropy T*S EENTRO = -0.02548336
eigenvalues EBANDS = -1827.66786246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.94382785 eV
energy without entropy = -384.91834449 energy(sigma->0) = -384.93533339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10033
total energy-change (2. order) : 0.1091822E+02 (-0.8166987E+00)
number of electron 674.0000010 magnetization 55.7663633
augmentation part 200.4193506 magnetization 39.1404476
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.455242 electrons x Angstroem
Tr[quadrupol] -14429.595779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006063 eV
added-field ion interaction -20.133758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29850E+01 rms(broyden)= 0.29844E+01
rms(prec ) = 0.38236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6393
2.0970 0.5950 0.4449 0.4449 0.4971 0.1253 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.51246074
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -403104.49484886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.76719681
PAW double counting = 62478.26494811 -60860.00328324
entropy T*S EENTRO = 0.00067133
eigenvalues EBANDS = -2051.04223923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.02561047 eV
energy without entropy = -374.02628180 energy(sigma->0) = -374.02583425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10149
total energy-change (2. order) : 0.2906289E+00 (-0.3644535E+00)
number of electron 674.0000010 magnetization 55.1153910
augmentation part 200.8387037 magnetization 39.4418988
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.046094 electrons x Angstroem
Tr[quadrupol] -14422.656012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction -1.350944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22726E+01 rms(broyden)= 0.22725E+01
rms(prec ) = 0.28554E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6015
2.0913 0.4906 0.4906 0.5106 0.5106 0.1254 0.3672 0.2257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.30127524
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402948.83426986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.30519593
PAW double counting = 62454.00982491 -60836.65936484
entropy T*S EENTRO = -0.00409685
eigenvalues EBANDS = -2221.82302999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.73498160 eV
energy without entropy = -373.73088475 energy(sigma->0) = -373.73361598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10125
total energy-change (2. order) : 0.1331467E+01 (-0.1276774E+00)
number of electron 674.0000010 magnetization 53.7916806
augmentation part 200.9428229 magnetization 38.0065927
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.046860 electrons x Angstroem
Tr[quadrupol] -14419.559730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction 1.792822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15071E+01 rms(broyden)= 0.15071E+01
rms(prec ) = 0.17783E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6140
2.0836 0.6766 0.6766 0.5403 0.5403 0.4411 0.1254 0.2430 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.44503900
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402879.16103015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.19422503
PAW double counting = 62427.23602507 -60809.75657060
entropy T*S EENTRO = -0.01484471
eigenvalues EBANDS = -2292.31584242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.40351491 eV
energy without entropy = -372.38867021 energy(sigma->0) = -372.39856668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10412
total energy-change (2. order) :-0.3507338E+01 (-0.1235371E+00)
number of electron 674.0000010 magnetization 52.0031882
augmentation part 201.0808926 magnetization 36.3394388
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.233408 electrons x Angstroem
Tr[quadrupol] -14414.137652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001594 eV
added-field ion interaction 6.840828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11359E+01 rms(broyden)= 0.11358E+01
rms(prec ) = 0.11702E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6284
2.0764 0.9101 0.9101 0.5541 0.5541 0.3869 0.1254 0.2797 0.2797 0.2072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.49151568
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402771.83651312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.84009262
PAW double counting = 62409.58171361 -60791.85044850
entropy T*S EENTRO = -0.01293335
eigenvalues EBANDS = -2405.09376377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.91085297 eV
energy without entropy = -375.89791963 energy(sigma->0) = -375.90654186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10418
total energy-change (2. order) :-0.4980811E+01 (-0.1070300E+00)
number of electron 674.0000010 magnetization 48.6418599
augmentation part 201.1252557 magnetization 33.2158974
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.434127 electrons x Angstroem
Tr[quadrupol] -14410.884580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005514 eV
added-field ion interaction 25.676227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10606E+01 rms(broyden)= 0.10606E+01
rms(prec ) = 0.11738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6735
2.0251 1.2018 1.2018 0.6260 0.6260 0.4222 0.4222 0.1254 0.3108 0.2550
0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.32299498
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402700.95974842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.48186832
PAW double counting = 62395.23731735 -60776.73662410
entropy T*S EENTRO = -0.00481472
eigenvalues EBANDS = -2497.20214148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.89166419 eV
energy without entropy = -380.88684948 energy(sigma->0) = -380.89005929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11635
total energy-change (2. order) :-0.7380949E+01 (-0.2486760E+00)
number of electron 674.0000010 magnetization 46.2010849
augmentation part 200.8062234 magnetization 31.7602964
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.691184 electrons x Angstroem
Tr[quadrupol] -14409.437986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013976 eV
added-field ion interaction 49.128646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10167E+01 rms(broyden)= 0.10167E+01
rms(prec ) = 0.10973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6717
1.7813 1.7813 0.6473 0.6473 0.8900 0.7343 0.3795 0.3795 0.1254 0.2657
0.2380 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.76695094
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402675.99800864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.23758997
PAW double counting = 62354.11068638 -60733.36202988
entropy T*S EENTRO = -0.00021718
eigenvalues EBANDS = -2550.99706848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.27261304 eV
energy without entropy = -388.27239586 energy(sigma->0) = -388.27254065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10786
total energy-change (2. order) :-0.3210974E+01 (-0.1082944E+00)
number of electron 674.0000010 magnetization 44.6026130
augmentation part 200.6339408 magnetization 30.5583930
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.802986 electrons x Angstroem
Tr[quadrupol] -14408.815865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018863 eV
added-field ion interaction 57.075409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70070E+00 rms(broyden)= 0.70068E+00
rms(prec ) = 0.73832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6800
1.9303 1.9303 0.8463 0.8463 0.6493 0.6493 0.4265 0.4265 0.1254 0.3275
0.2460 0.2460 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.70882773
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402673.54227090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.23367358
PAW double counting = 62323.86754813 -60701.87404971
entropy T*S EENTRO = -0.00559521
eigenvalues EBANDS = -2563.84120449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.48358701 eV
energy without entropy = -391.47799180 energy(sigma->0) = -391.48172194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10342
total energy-change (2. order) :-0.2622123E+01 (-0.3908403E-01)
number of electron 674.0000010 magnetization 42.5250794
augmentation part 200.5955926 magnetization 28.9567675
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.778536 electrons x Angstroem
Tr[quadrupol] -14408.219167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017732 eV
added-field ion interaction 53.014723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74147E+00 rms(broyden)= 0.74146E+00
rms(prec ) = 0.83542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6874
2.0580 2.0580 0.8041 0.8041 0.6721 0.6721 0.5326 0.5326 0.3939 0.1254
0.2899 0.2624 0.2276 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.64927278
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402671.32833015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.28425162
PAW double counting = 62318.24189982 -60696.12281510
entropy T*S EENTRO = -0.00892816
eigenvalues EBANDS = -2562.79054439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.10570971 eV
energy without entropy = -394.09678155 energy(sigma->0) = -394.10273365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11175
total energy-change (2. order) :-0.2641274E+01 (-0.5749066E-01)
number of electron 674.0000010 magnetization 38.9032152
augmentation part 200.5400500 magnetization 26.0486061
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.708665 electrons x Angstroem
Tr[quadrupol] -14408.297612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014692 eV
added-field ion interaction 48.256853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80370E+00 rms(broyden)= 0.80369E+00
rms(prec ) = 0.95812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7339
2.3158 2.3158 1.0851 1.0851 0.7581 0.6117 0.6117 0.4200 0.4200 0.1254
0.3402 0.2699 0.1904 0.2406 0.2186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.89444211
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402681.44075992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.45668901
PAW double counting = 62305.88768689 -60683.64464984
entropy T*S EENTRO = -0.01125322
eigenvalues EBANDS = -2548.85862293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.74698403 eV
energy without entropy = -396.73573081 energy(sigma->0) = -396.74323296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12230
total energy-change (2. order) :-0.3479554E+01 (-0.1276623E+00)
number of electron 674.0000010 magnetization 33.8052151
augmentation part 200.4361161 magnetization 22.1597032
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.591010 electrons x Angstroem
Tr[quadrupol] -14409.055447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010218 eV
added-field ion interaction 27.901625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74467E+00 rms(broyden)= 0.74465E+00
rms(prec ) = 0.89854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7769
2.7381 2.5923 1.2253 1.2253 0.7755 0.6149 0.6149 0.4771 0.4192 0.4192
0.1254 0.3180 0.2477 0.2443 0.1906 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.54368816
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402717.98678837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.99138980
PAW double counting = 62257.99472176 -60635.26737214
entropy T*S EENTRO = -0.01650903
eigenvalues EBANDS = -2493.45515196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.22653792 eV
energy without entropy = -400.21002888 energy(sigma->0) = -400.22103491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12799
total energy-change (2. order) :-0.3924007E+01 (-0.1909253E+00)
number of electron 674.0000010 magnetization 27.6095826
augmentation part 200.2208631 magnetization 17.7997147
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.343903 electrons x Angstroem
Tr[quadrupol] -14411.981830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003460 eV
added-field ion interaction 15.209633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54265E+00 rms(broyden)= 0.54263E+00
rms(prec ) = 0.62586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8720
4.5503 2.3002 1.3558 1.3558 0.6277 0.6277 0.7350 0.7350 0.4288 0.4288
0.3764 0.1254 0.2966 0.2577 0.2339 0.1909 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.85845502
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402786.38637910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.04779796
PAW double counting = 62165.70094370 -60542.10564858
entropy T*S EENTRO = -0.01710758
eigenvalues EBANDS = -2414.21808975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.15054447 eV
energy without entropy = -404.13343690 energy(sigma->0) = -404.14484195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13094
total energy-change (2. order) :-0.4615025E+01 (-0.2131525E+00)
number of electron 674.0000010 magnetization 25.0203051
augmentation part 199.9985482 magnetization 17.5483620
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.026079 electrons x Angstroem
Tr[quadrupol] -14415.902977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.075587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53910E+00 rms(broyden)= 0.53908E+00
rms(prec ) = 0.60289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8820
5.1954 2.3169 1.3970 1.3970 0.6313 0.6313 0.7229 0.7229 0.4267 0.4267
0.4200 0.1254 0.2939 0.2939 0.2420 0.2420 0.1906 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.57667484
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402866.15332788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.39910381
PAW double counting = 62049.67831940 -60425.52100182
entropy T*S EENTRO = -0.02291605
eigenvalues EBANDS = -2319.69190556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.76556940 eV
energy without entropy = -408.74265335 energy(sigma->0) = -408.75793072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11478
total energy-change (2. order) :-0.1632523E+01 (-0.3932281E-01)
number of electron 674.0000010 magnetization 23.3652834
augmentation part 199.9219428 magnetization 17.0172325
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.170475 electrons x Angstroem
Tr[quadrupol] -14417.534017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000850 eV
added-field ion interaction -13.643099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49743E+00 rms(broyden)= 0.49742E+00
rms(prec ) = 0.54012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8580
5.3792 2.3379 1.4144 1.4144 0.6335 0.6335 0.6991 0.6991 0.4328 0.4328
0.4283 0.1254 0.3083 0.3083 0.2431 0.2431 0.2045 0.1900 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.00833205
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402902.36528496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.00369957
PAW double counting = 61995.26285567 -60370.98413593
entropy T*S EENTRO = -0.02574524
eigenvalues EBANDS = -2271.26729772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.39809270 eV
energy without entropy = -410.37234747 energy(sigma->0) = -410.38951096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10954
total energy-change (2. order) :-0.1046638E+01 (-0.1697688E-01)
number of electron 674.0000010 magnetization 23.1820441
augmentation part 199.4951733 magnetization 16.6932787
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.353365 electrons x Angstroem
Tr[quadrupol] -14419.194492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003653 eV
added-field ion interaction -15.628101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77422E+00 rms(broyden)= 0.77319E+00
rms(prec ) = 0.88039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8153
5.3788 2.3405 1.4139 1.4139 0.6338 0.6338 0.6962 0.6962 0.4323 0.4323
0.4294 0.1254 0.3076 0.3076 0.2429 0.2429 0.2045 0.1900 0.1735 0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.02052729
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402926.23101673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.20130458
PAW double counting = 61958.40520976 -60334.09195109
entropy T*S EENTRO = -0.02329352
eigenvalues EBANDS = -2245.69499478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.44473063 eV
energy without entropy = -411.42143711 energy(sigma->0) = -411.43696612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10562
total energy-change (2. order) : 0.5813602E+00 (-0.4062324E-02)
number of electron 674.0000010 magnetization 22.3635307
augmentation part 199.5271964 magnetization 15.9301345
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.358870 electrons x Angstroem
Tr[quadrupol] -14419.346829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003768 eV
added-field ion interaction -9.447183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75357E+00 rms(broyden)= 0.75353E+00
rms(prec ) = 0.86773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8657
5.9480 2.2348 1.4204 1.4204 0.6572 0.6572 0.7562 0.7562 0.6275 0.6275
0.4401 0.4401 0.3676 0.3676 0.1254 0.2735 0.2616 0.2351 0.1908 0.1998
0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.20133033
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402920.03433623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.81744773
PAW double counting = 61944.28408547 -60319.91889628
entropy T*S EENTRO = -0.02543774
eigenvalues EBANDS = -2258.15704760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.86337046 eV
energy without entropy = -410.83793272 energy(sigma->0) = -410.85489121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12477
total energy-change (2. order) :-0.5632722E+00 (-0.2922312E-01)
number of electron 674.0000010 magnetization 19.9921899
augmentation part 199.9528110 magnetization 15.0557426
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.183344 electrons x Angstroem
Tr[quadrupol] -14418.256048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000983 eV
added-field ion interaction -4.279460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59918E+00 rms(broyden)= 0.59799E+00
rms(prec ) = 0.62905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8505
6.0964 2.2462 1.4349 1.4349 0.7862 0.7862 0.7559 0.7559 0.6263 0.6263
0.4386 0.4386 0.3720 0.3467 0.1254 0.2675 0.2628 0.2357 0.1907 0.2002
0.1695 0.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.37183779
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402885.79840984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.35052808
PAW double counting = 61942.09191035 -60317.93644609
entropy T*S EENTRO = -0.02341658
eigenvalues EBANDS = -2297.45213018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.42664261 eV
energy without entropy = -411.40322603 energy(sigma->0) = -411.41883709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12988
total energy-change (2. order) :-0.1408821E+01 (-0.3062817E-01)
number of electron 674.0000010 magnetization 20.5084197
augmentation part 199.9772073 magnetization 16.7729445
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.168073 electrons x Angstroem
Tr[quadrupol] -14418.687907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000826 eV
added-field ion interaction -2.920106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61014E+00 rms(broyden)= 0.61009E+00
rms(prec ) = 0.61693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8272
6.0948 2.2208 1.4230 1.4230 0.7543 0.7543 0.6333 0.6333 0.6273 0.6273
0.5394 0.4440 0.4440 0.3660 0.3660 0.1254 0.2643 0.2643 0.2377 0.2253
0.1910 0.1973 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.73134942
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402877.81379724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10869002
PAW double counting = 61891.45589019 -60267.26284378
entropy T*S EENTRO = -0.01510721
eigenvalues EBANDS = -2307.00912917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.83546390 eV
energy without entropy = -412.82035670 energy(sigma->0) = -412.83042817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10327
total energy-change (2. order) :-0.1263694E+00 (-0.1582176E-02)
number of electron 674.0000010 magnetization 20.2806524
augmentation part 199.9688554 magnetization 16.3070212
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.183010 electrons x Angstroem
Tr[quadrupol] -14418.818067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000980 eV
added-field ion interaction -2.633579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60459E+00 rms(broyden)= 0.60459E+00
rms(prec ) = 0.61217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8215
6.1848 2.1987 1.4245 1.4245 0.7441 0.7441 0.7585 0.7585 0.6291 0.6291
0.4448 0.4448 0.4448 0.4448 0.3754 0.3754 0.1254 0.2683 0.2683 0.2378
0.2343 0.1909 0.1982 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.01772261
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402883.76129946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92942297
PAW double counting = 61903.25464161 -60279.12160618
entropy T*S EENTRO = -0.01691868
eigenvalues EBANDS = -2301.23328002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.96183327 eV
energy without entropy = -412.94491459 energy(sigma->0) = -412.95619371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10357
total energy-change (2. order) :-0.2103585E-01 (-0.3284099E-03)
number of electron 674.0000010 magnetization 17.9521519
augmentation part 199.9727740 magnetization 14.0755508
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.169714 electrons x Angstroem
Tr[quadrupol] -14418.646859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000843 eV
added-field ion interaction -1.935890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61012E+00 rms(broyden)= 0.61012E+00
rms(prec ) = 0.61992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8935
6.8620 2.1346 1.5769 1.5769 1.4217 1.4217 0.6389 0.6389 0.7379 0.7379
0.4898 0.4898 0.4280 0.4280 0.4269 0.4269 0.1254 0.2733 0.2733 0.2501
0.2345 0.1988 0.1909 0.1872 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.71554837
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402878.41857654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93881518
PAW double counting = 61904.78552741 -60280.66148840
entropy T*S EENTRO = -0.01578033
eigenvalues EBANDS = -2307.29639869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.98286913 eV
energy without entropy = -412.96708879 energy(sigma->0) = -412.97760902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14905
total energy-change (2. order) :-0.2661530E+00 (-0.1256660E-01)
number of electron 674.0000010 magnetization 13.5371401
augmentation part 200.0033333 magnetization 10.5576220
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.062512 electrons x Angstroem
Tr[quadrupol] -14417.320896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction -0.713058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61695E+00 rms(broyden)= 0.61694E+00
rms(prec ) = 0.64080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9549
8.0629 2.1376 2.0230 2.0230 1.4392 1.4392 0.6543 0.6543 0.7088 0.6033
0.6033 0.5254 0.5254 0.4007 0.4007 0.3682 0.3682 0.1254 0.2922 0.2636
0.2430 0.2364 0.1986 0.1909 0.1692 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93910923
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402838.75035370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95765536
PAW double counting = 61916.99911331 -60292.98171520
entropy T*S EENTRO = -0.00608162
eigenvalues EBANDS = -2348.37623341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.24902217 eV
energy without entropy = -413.24294054 energy(sigma->0) = -413.24699496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16080
total energy-change (2. order) :-0.6281492E+00 (-0.2862417E-01)
number of electron 674.0000010 magnetization 8.1518488
augmentation part 200.0503500 magnetization 6.3212576
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.139198 electrons x Angstroem
Tr[quadrupol] -14416.708386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000567 eV
added-field ion interaction 8.232779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51650E+00 rms(broyden)= 0.51649E+00
rms(prec ) = 0.52698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
10.7856 2.1228 2.1228 2.0289 1.5624 1.5624 0.7361 0.7361 0.7292 0.7292
0.6277 0.6277 0.4560 0.4560 0.4139 0.4139 0.3616 0.3616 0.1254 0.2715
0.2715 0.2391 0.2373 0.1984 0.1909 0.1686 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.88449388
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402793.05614944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.77906537
PAW double counting = 61899.39704380 -60275.32830318
entropy T*S EENTRO = 0.01508452
eigenvalues EBANDS = -2403.53789020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87717139 eV
energy without entropy = -413.89225592 energy(sigma->0) = -413.88219957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15424
total energy-change (2. order) :-0.8451044E+00 (-0.1264575E-01)
number of electron 674.0000010 magnetization 7.7857180
augmentation part 200.1143673 magnetization 6.6711407
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.117459 electrons x Angstroem
Tr[quadrupol] -14417.963791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction 9.400189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41170E+00 rms(broyden)= 0.41170E+00
rms(prec ) = 0.43487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
13.6507 2.1073 2.1073 1.9849 1.6896 1.6896 0.9249 0.9249 0.7363 0.7363
0.6318 0.6318 0.5449 0.4623 0.4623 0.4079 0.4079 0.3647 0.1254 0.3194
0.2755 0.2702 0.2396 0.2370 0.1909 0.1985 0.1683 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.05206639
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402782.16103344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88381979
PAW double counting = 61889.07028338 -60265.49706767
entropy T*S EENTRO = 0.00552452
eigenvalues EBANDS = -2415.04535263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72227580 eV
energy without entropy = -414.72780032 energy(sigma->0) = -414.72411730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15763
total energy-change (2. order) :-0.4066268E+00 (-0.2040215E-01)
number of electron 674.0000010 magnetization 4.9071722
augmentation part 200.0753002 magnetization 3.8509122
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.165206 electrons x Angstroem
Tr[quadrupol] -14419.696094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000798 eV
added-field ion interaction -14.700113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36973E+00 rms(broyden)= 0.36972E+00
rms(prec ) = 0.38473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
16.7665 2.1134 2.1134 2.0387 1.7735 1.7735 1.0770 1.0770 0.6349 0.6349
0.7026 0.7026 0.4699 0.4699 0.5373 0.4018 0.4018 0.3848 0.3848 0.1254
0.3063 0.2693 0.2693 0.2375 0.2375 0.1909 0.1984 0.1682 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.95137036
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402831.68991195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92637313
PAW double counting = 61911.76395896 -60288.90120108
entropy T*S EENTRO = 0.00946253
eigenvalues EBANDS = -2340.15843837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12890255 eV
energy without entropy = -415.13836509 energy(sigma->0) = -415.13205673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14776
total energy-change (2. order) :-0.2434306E+00 (-0.7235511E-02)
number of electron 674.0000010 magnetization 3.5355855
augmentation part 200.1126710 magnetization 2.9463614
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.303304 electrons x Angstroem
Tr[quadrupol] -14420.835781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002691 eV
added-field ion interaction -26.988153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29235E+00 rms(broyden)= 0.29234E+00
rms(prec ) = 0.30730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
18.7275 2.0891 2.0891 1.9619 1.9291 1.9291 1.1452 1.1452 0.7172 0.7172
0.6361 0.6361 0.5540 0.5540 0.4748 0.4748 0.4064 0.4064 0.3627 0.3437
0.1254 0.2735 0.2735 0.2595 0.2374 0.2374 0.1909 0.1984 0.1682 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.66143753
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402838.81325432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.49114776
PAW double counting = 61891.66849774 -60269.11766919
entropy T*S EENTRO = 0.00274880
eigenvalues EBANDS = -2320.23472534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37233315 eV
energy without entropy = -415.37508195 energy(sigma->0) = -415.37324942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12735
total energy-change (2. order) :-0.1080004E+00 (-0.2511595E-02)
number of electron 674.0000010 magnetization 2.5152467
augmentation part 200.1391485 magnetization 2.1961582
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.345996 electrons x Angstroem
Tr[quadrupol] -14421.202193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003502 eV
added-field ion interaction -30.786969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27583E+00 rms(broyden)= 0.27583E+00
rms(prec ) = 0.29433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3473
20.2587 2.0625 2.0625 2.2108 2.2108 1.6704 1.1879 1.1879 0.7807 0.7807
0.6365 0.6365 0.6247 0.6247 0.4711 0.4711 0.4060 0.4060 0.3656 0.3656
0.1254 0.2922 0.2717 0.2717 0.2376 0.2376 0.1985 0.1909 0.1682 0.1682
0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.86181008
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402834.05398077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.27849812
PAW double counting = 61894.05618681 -60271.77558088
entropy T*S EENTRO = 0.00294472
eigenvalues EBANDS = -2320.81969546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48033351 eV
energy without entropy = -415.48327823 energy(sigma->0) = -415.48131508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11965
total energy-change (2. order) :-0.9509603E-01 (-0.1734091E-02)
number of electron 674.0000010 magnetization 2.0720778
augmentation part 200.1690775 magnetization 1.9366783
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.407071 electrons x Angstroem
Tr[quadrupol] -14421.609749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004848 eV
added-field ion interaction -35.006933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21392E+00 rms(broyden)= 0.21392E+00
rms(prec ) = 0.22860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
21.3179 2.4992 2.4992 2.0389 2.0389 1.3744 1.1979 1.1979 0.9077 0.9077
0.6374 0.6374 0.6388 0.6388 0.4700 0.4700 0.4441 0.4080 0.4080 0.3730
0.1254 0.3373 0.2923 0.2687 0.2687 0.2375 0.2375 0.1984 0.1909 0.1680
0.1680 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.64050118
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402830.40828322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01604225
PAW double counting = 61907.52136254 -60285.63707201
entropy T*S EENTRO = 0.00085403
eigenvalues EBANDS = -2319.67831817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57542954 eV
energy without entropy = -415.57628357 energy(sigma->0) = -415.57571422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11471
total energy-change (2. order) :-0.1702747E+00 (-0.1585430E-02)
number of electron 674.0000010 magnetization 1.4576384
augmentation part 200.1893281 magnetization 1.3910949
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.459944 electrons x Angstroem
Tr[quadrupol] -14421.837847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006189 eV
added-field ion interaction -38.181539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16731E+00 rms(broyden)= 0.16731E+00
rms(prec ) = 0.18002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
22.4531 2.6851 2.6851 2.0358 2.0358 1.2656 1.2656 1.3010 1.0470 1.0470
0.6376 0.6376 0.6595 0.6595 0.5762 0.4706 0.4706 0.4057 0.4057 0.3798
0.3798 0.1254 0.3058 0.2728 0.2728 0.2660 0.2374 0.2374 0.1984 0.1909
0.1682 0.1682 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.46455356
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402828.28283456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67967290
PAW double counting = 61924.09219311 -60302.56154888
entropy T*S EENTRO = 0.00106399
eigenvalues EBANDS = -2318.10828824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74570425 eV
energy without entropy = -415.74676824 energy(sigma->0) = -415.74605891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12089
total energy-change (2. order) :-0.1848579E+00 (-0.2405180E-02)
number of electron 674.0000010 magnetization 0.9996289
augmentation part 200.2053519 magnetization 1.0315077
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.521552 electrons x Angstroem
Tr[quadrupol] -14422.197487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007958 eV
added-field ion interaction -41.739737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12930E+00 rms(broyden)= 0.12929E+00
rms(prec ) = 0.14290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4046
23.1045 2.7762 2.7762 2.0462 2.0462 1.3309 1.3309 1.3665 1.1238 1.1238
0.6377 0.6377 0.6645 0.6645 0.4712 0.4712 0.5358 0.5358 0.4067 0.4067
0.1254 0.3593 0.3453 0.3005 0.2731 0.2720 0.2562 0.2374 0.2374 0.1984
0.1909 0.1682 0.1682 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.90458715
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402828.47215614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28384863
PAW double counting = 61922.83132283 -60301.50579538
entropy T*S EENTRO = 0.00105328
eigenvalues EBANDS = -2313.94290643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93056219 eV
energy without entropy = -415.93161547 energy(sigma->0) = -415.93091328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11753
total energy-change (2. order) :-0.6422231E-01 (-0.1522430E-02)
number of electron 674.0000010 magnetization 0.8414672
augmentation part 200.2136009 magnetization 0.9330228
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.571552 electrons x Angstroem
Tr[quadrupol] -14422.876139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009557 eV
added-field ion interaction -30.393633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11496E+00 rms(broyden)= 0.11495E+00
rms(prec ) = 0.13088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3955
23.3092 2.8399 2.8399 2.0566 2.0566 1.5290 1.3367 1.3367 1.1745 1.1745
0.6371 0.6371 0.6778 0.6778 0.6084 0.6084 0.4710 0.4710 0.4065 0.4065
0.3646 0.3646 0.1254 0.3165 0.2744 0.2744 0.2648 0.2405 0.2361 0.2361
0.1909 0.1984 0.1682 0.1682 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.24909126
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402824.77367254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07862127
PAW double counting = 61915.69291106 -60294.41328862
entropy T*S EENTRO = 0.00077608
eigenvalues EBANDS = -2328.79870688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99478450 eV
energy without entropy = -415.99556059 energy(sigma->0) = -415.99504320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11536
total energy-change (2. order) :-0.8019555E-01 (-0.1115902E-02)
number of electron 674.0000010 magnetization 0.8263656
augmentation part 200.2152107 magnetization 0.9155518
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.560252 electrons x Angstroem
Tr[quadrupol] -14422.513626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009183 eV
added-field ion interaction -33.135839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11866E+00 rms(broyden)= 0.11866E+00
rms(prec ) = 0.14660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
23.3111 3.2930 2.5299 2.0609 2.0609 1.8167 1.3331 1.3331 1.1432 1.1432
0.6365 0.6365 0.7137 0.7137 0.6574 0.6574 0.4709 0.4709 0.4065 0.4065
0.4197 0.3624 0.3624 0.1254 0.2943 0.2754 0.2656 0.2656 0.2373 0.2373
0.1984 0.1909 0.1872 0.1682 0.1682 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.50726037
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402818.48041759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90541607
PAW double counting = 61911.28520139 -60289.99208099
entropy T*S EENTRO = 0.00039033
eigenvalues EBANDS = -2332.27023349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07498006 eV
energy without entropy = -416.07537039 energy(sigma->0) = -416.07511017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11721
total energy-change (2. order) :-0.7455974E-01 (-0.1168522E-02)
number of electron 674.0000010 magnetization 0.9292132
augmentation part 200.2138678 magnetization 0.9814614
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.550869 electrons x Angstroem
Tr[quadrupol] -14422.325689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008878 eV
added-field ion interaction -27.650144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97563E-01 rms(broyden)= 0.97562E-01
rms(prec ) = 0.12403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3918
23.2099 4.1078 2.3233 2.3233 2.0613 2.0613 1.3791 1.3791 1.1835 1.0154
1.0154 0.6371 0.6371 0.7602 0.6494 0.6494 0.4709 0.4709 0.5574 0.4061
0.4061 0.3727 0.3727 0.1254 0.3110 0.2824 0.2721 0.2721 0.2372 0.2372
0.2494 0.1984 0.1909 0.1682 0.1682 0.1655 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.99326010
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402811.38934731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73925808
PAW double counting = 61909.14456030 -60287.83565990
entropy T*S EENTRO = 0.00026658
eigenvalues EBANDS = -2344.77136149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14953979 eV
energy without entropy = -416.14980637 energy(sigma->0) = -416.14962865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12797
total energy-change (2. order) :-0.2877046E+00 (-0.2416110E-02)
number of electron 674.0000010 magnetization 1.0583384
augmentation part 200.2096808 magnetization 1.0287018
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.543569 electrons x Angstroem
Tr[quadrupol] -14421.493132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008644 eV
added-field ion interaction -27.283731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52189E-01 rms(broyden)= 0.52183E-01
rms(prec ) = 0.55925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
23.2065 4.9411 2.4171 2.4171 2.0591 2.0591 1.3896 1.3896 1.2104 1.0691
1.0691 0.6373 0.6373 0.6671 0.6671 0.6517 0.6192 0.4708 0.4708 0.4047
0.4047 0.3976 0.3696 0.3696 0.1254 0.3050 0.2831 0.2683 0.2683 0.2372
0.2372 0.2448 0.1984 0.1909 0.1682 0.1682 0.1656 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.35990698
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402798.66875653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32112150
PAW double counting = 61907.99318698 -60286.65574079
entropy T*S EENTRO = -0.00040862
eigenvalues EBANDS = -2357.75603777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43724438 eV
energy without entropy = -416.43683576 energy(sigma->0) = -416.43710817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12096
total energy-change (2. order) :-0.1898782E+00 (-0.1336458E-02)
number of electron 674.0000010 magnetization 1.1551818
augmentation part 200.2063619 magnetization 1.0542939
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.573789 electrons x Angstroem
Tr[quadrupol] -14419.868994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009632 eV
added-field ion interaction -49.344196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71432E-01 rms(broyden)= 0.71426E-01
rms(prec ) = 0.90422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
23.1742 5.2101 2.4159 2.4159 2.0570 2.0570 1.3763 1.3763 1.1786 1.0703
1.0703 0.6963 0.6963 0.6369 0.6369 0.6159 0.4709 0.4709 0.5359 0.5359
0.4449 0.4094 0.4094 0.3742 0.1254 0.3370 0.3008 0.2746 0.2746 0.2700
0.2372 0.2372 0.2448 0.1984 0.1909 0.1682 0.1682 0.1654 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.29845396
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402788.88721163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05115378
PAW double counting = 61906.01664058 -60284.65248262
entropy T*S EENTRO = -0.00034059
eigenvalues EBANDS = -2345.42281993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62712259 eV
energy without entropy = -416.62678200 energy(sigma->0) = -416.62700906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10401
total energy-change (2. order) : 0.2049249E-01 (-0.1254485E-03)
number of electron 674.0000010 magnetization 1.0210943
augmentation part 200.2055276 magnetization 0.8877305
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.579331 electrons x Angstroem
Tr[quadrupol] -14419.245895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009819 eV
added-field ion interaction -60.191779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58482E-01 rms(broyden)= 0.58481E-01
rms(prec ) = 0.69089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3961
23.1668 5.9980 2.4205 2.4205 2.0569 2.0569 1.4092 1.4092 1.3464 1.1688
1.1688 0.8442 0.8442 0.6365 0.6365 0.6753 0.6298 0.6298 0.4709 0.4709
0.4844 0.4070 0.4070 0.3683 0.3683 0.1254 0.3347 0.2968 0.2799 0.2679
0.2679 0.2372 0.2372 0.2424 0.1984 0.1909 0.1682 0.1682 0.1654 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.45068338
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402787.03540433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05741317
PAW double counting = 61905.87084319 -60284.50393381
entropy T*S EENTRO = -0.00005556
eigenvalues EBANDS = -2336.41566000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60663010 eV
energy without entropy = -416.60657454 energy(sigma->0) = -416.60661158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12185
total energy-change (2. order) :-0.1125304E+00 (-0.6293510E-03)
number of electron 674.0000010 magnetization 0.6518456
augmentation part 200.2141201 magnetization 0.5003098
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.551121 electrons x Angstroem
Tr[quadrupol] -14418.398203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008886 eV
added-field ion interaction -58.905076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51128E-01 rms(broyden)= 0.51127E-01
rms(prec ) = 0.54191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4194
23.3304 7.3010 2.4462 2.4462 2.0582 2.0582 1.6133 1.3726 1.3726 1.1780
1.1780 0.8724 0.8724 0.6368 0.6368 0.7052 0.6457 0.6457 0.4709 0.4709
0.5490 0.4519 0.4063 0.4063 0.3718 0.3718 0.1254 0.3170 0.2955 0.2721
0.2721 0.2680 0.2370 0.2370 0.2425 0.1984 0.1909 0.1682 0.1682 0.1654
0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.73831997
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402771.98466776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88700188
PAW double counting = 61913.90481881 -60292.60877343
entropy T*S EENTRO = 0.00031604
eigenvalues EBANDS = -2352.62565986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71916048 eV
energy without entropy = -416.71947651 energy(sigma->0) = -416.71926582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12250
total energy-change (2. order) :-0.9854732E-01 (-0.6293143E-03)
number of electron 674.0000010 magnetization 0.3065200
augmentation part 200.2192479 magnetization 0.2006164
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.533625 electrons x Angstroem
Tr[quadrupol] -14417.747431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008330 eV
added-field ion interaction -55.442990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63822E-01 rms(broyden)= 0.63821E-01
rms(prec ) = 0.74461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4308
23.5480 8.2338 2.5156 2.5156 2.0579 2.0579 1.5037 1.5037 1.2158 1.2158
1.0302 1.0302 1.0819 0.6368 0.6368 0.6744 0.6744 0.6800 0.6800 0.4709
0.4709 0.4070 0.4070 0.4466 0.4072 0.1254 0.3630 0.3312 0.3092 0.1909
0.1984 0.2806 0.2701 0.2701 0.2652 0.2371 0.2371 0.2415 0.1682 0.1682
0.1654 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.20096100
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402758.69693881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74689581
PAW double counting = 61920.61401496 -60299.36888181
entropy T*S EENTRO = -0.00006712
eigenvalues EBANDS = -2369.28317570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81770780 eV
energy without entropy = -416.81764068 energy(sigma->0) = -416.81768543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11484
total energy-change (2. order) :-0.6743418E-01 (-0.3256051E-03)
number of electron 674.0000010 magnetization 0.2525543
augmentation part 200.2158278 magnetization 0.2072746
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.526771 electrons x Angstroem
Tr[quadrupol] -14417.523692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008118 eV
added-field ion interaction -53.159155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52753E-01 rms(broyden)= 0.52753E-01
rms(prec ) = 0.61455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4305
23.5558 8.5603 2.5464 2.5464 2.0580 2.0580 1.6541 1.6541 1.3054 1.3054
1.0709 1.0709 1.0276 0.7322 0.7322 0.6366 0.6366 0.6109 0.6109 0.4709
0.4709 0.5157 0.5157 0.4070 0.4070 0.3674 0.3674 0.1254 0.3432 0.2959
0.2825 0.2691 0.2691 0.1909 0.1984 0.2563 0.2370 0.2370 0.2421 0.1682
0.1682 0.1654 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.48500849
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402754.85277487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68711345
PAW double counting = 61922.03493690 -60300.77799525
entropy T*S EENTRO = -0.00018976
eigenvalues EBANDS = -2375.43072481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88514199 eV
energy without entropy = -416.88495223 energy(sigma->0) = -416.88507873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10686
total energy-change (2. order) :-0.3181199E-01 (-0.8526581E-04)
number of electron 674.0000010 magnetization 0.1547287
augmentation part 200.2074792 magnetization 0.1204432
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.531806 electrons x Angstroem
Tr[quadrupol] -14417.519032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008274 eV
added-field ion interaction -53.667233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39380E-01 rms(broyden)= 0.39380E-01
rms(prec ) = 0.44383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4355
23.7039 8.8867 2.5985 2.5985 2.0583 2.0583 1.7616 1.7616 1.3645 1.3645
1.1208 1.1208 1.1252 0.7722 0.7722 0.6366 0.6366 0.6281 0.6281 0.4709
0.4709 0.5444 0.5444 0.4069 0.4069 0.4061 0.3654 0.3654 0.1254 0.3166
0.2982 0.2799 0.2682 0.2682 0.1909 0.1984 0.2511 0.2371 0.2371 0.2412
0.1682 0.1682 0.1654 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.97677451
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402757.50708730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68273287
PAW double counting = 61922.71174243 -60301.43118573
entropy T*S EENTRO = -0.00009706
eigenvalues EBANDS = -2372.31931756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91695397 eV
energy without entropy = -416.91685692 energy(sigma->0) = -416.91692162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11099
total energy-change (2. order) :-0.2983599E-01 (-0.1042228E-03)
number of electron 674.0000010 magnetization -0.1352789
augmentation part 200.2000427 magnetization -0.1490239
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.537523 electrons x Angstroem
Tr[quadrupol] -14417.624288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008453 eV
added-field ion interaction -52.640451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24706E-01 rms(broyden)= 0.24705E-01
rms(prec ) = 0.26520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4356
24.1289 7.3709 2.9996 1.9467 1.9467 2.0697 1.5229 1.5229 1.1763 1.1763
0.7674 0.7674 0.6876 0.6876 0.6847 0.6847 0.4415 0.4415 0.5651 0.5651
0.5098 0.4185 0.1261 0.3805 0.3557 0.1746 0.1653 0.1684 0.1684 0.1954
0.1954 0.3071 0.2895 0.2895 0.2901 0.2695 0.2364 0.2409 0.2409 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.00337749
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402761.23056814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68969109
PAW double counting = 61921.94255234 -60300.63067382
entropy T*S EENTRO = 0.00001426
eigenvalues EBANDS = -2369.69066705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94678996 eV
energy without entropy = -416.94680422 energy(sigma->0) = -416.94679471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12605
total energy-change (2. order) : 0.6082828E-02 (-0.3088018E-03)
number of electron 674.0000010 magnetization -0.0273208
augmentation part 200.1974329 magnetization 0.0269771
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.550319 electrons x Angstroem
Tr[quadrupol] -14417.773039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008860 eV
added-field ion interaction -53.893574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17925E-01 rms(broyden)= 0.17922E-01
rms(prec ) = 0.18388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4320
23.9952 7.7419 3.0096 1.9765 1.9765 1.9028 1.9028 1.6733 1.2388 1.2388
0.7638 0.7638 0.7505 0.7505 0.7123 0.7123 0.4409 0.4409 0.5475 0.5475
0.4983 0.4145 0.4145 0.3819 0.1294 0.3267 0.1766 0.1653 0.1684 0.1684
0.1956 0.1956 0.3013 0.2865 0.2865 0.2839 0.2681 0.2467 0.2371 0.2406
0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.74984783
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402766.82985438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75401821
PAW double counting = 61917.36765924 -60296.00953474
entropy T*S EENTRO = 0.00029200
eigenvalues EBANDS = -2362.94261916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94070713 eV
energy without entropy = -416.94099913 energy(sigma->0) = -416.94080447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11039
total energy-change (2. order) :-0.2541546E-01 (-0.7477776E-04)
number of electron 674.0000010 magnetization 0.1317287
augmentation part 200.1913906 magnetization 0.1574685
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.566753 electrons x Angstroem
Tr[quadrupol] -14417.789955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009397 eV
added-field ion interaction -55.502999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13651E-01 rms(broyden)= 0.13650E-01
rms(prec ) = 0.16241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4591
23.7495 9.2683 3.0118 1.9987 1.9987 2.0593 2.0593 1.6918 1.2434 1.2434
0.8932 0.8932 0.7693 0.7693 0.7058 0.7058 0.4649 0.4649 0.6006 0.5455
0.5160 0.5160 0.4112 0.4112 0.1296 0.3792 0.1752 0.1653 0.1684 0.1684
0.1954 0.1954 0.3175 0.2915 0.2915 0.3004 0.2782 0.2683 0.2363 0.2412
0.2412 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.13988512
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402770.73691780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74294412
PAW double counting = 61914.98652146 -60293.59340430
entropy T*S EENTRO = 0.00026484
eigenvalues EBANDS = -2357.47489990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96612259 eV
energy without entropy = -416.96638743 energy(sigma->0) = -416.96621087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11925
total energy-change (2. order) :-0.4582688E-01 (-0.1301184E-03)
number of electron 674.0000010 magnetization 0.0960116
augmentation part 200.1827974 magnetization 0.0794558
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.578628 electrons x Angstroem
Tr[quadrupol] -14417.887928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009795 eV
added-field ion interaction -54.939532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10422E-01 rms(broyden)= 0.10419E-01
rms(prec ) = 0.11492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
23.7935 10.2008 3.0112 1.9893 1.9893 2.0317 1.8756 1.8756 1.3666 1.3666
0.9242 0.9242 0.7770 0.7770 0.7331 0.7331 0.6172 0.4613 0.4613 0.5305
0.5305 0.4934 0.4934 0.4305 0.1193 0.3832 0.3455 0.1653 0.1706 0.1686
0.1686 0.1925 0.1978 0.3183 0.2992 0.2886 0.2886 0.2747 0.2661 0.2359
0.2416 0.2416 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.70295491
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402774.47264518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70544781
PAW double counting = 61916.29386237 -60294.89614961
entropy T*S EENTRO = 0.00028054
eigenvalues EBANDS = -2354.31518417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01194947 eV
energy without entropy = -417.01223001 energy(sigma->0) = -417.01204299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10228
total energy-change (2. order) :-0.3179538E-01 (-0.2591114E-04)
number of electron 674.0000010 magnetization 0.0144118
augmentation part 200.1834449 magnetization 0.0005358
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.580335 electrons x Angstroem
Tr[quadrupol] -14417.843936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009853 eV
added-field ion interaction -55.101578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10049E-01 rms(broyden)= 0.10049E-01
rms(prec ) = 0.11166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
23.9428 10.5191 3.0073 1.9997 1.9997 2.2180 1.9021 1.9021 1.4415 1.4415
0.9624 0.9624 0.7675 0.7675 0.7860 0.7860 0.4655 0.4655 0.6241 0.5579
0.5579 0.5125 0.5125 0.1218 0.4007 0.4007 0.3825 0.3196 0.3196 0.1722
0.1653 0.1685 0.1685 0.1932 0.1975 0.2999 0.2864 0.2864 0.2700 0.2363
0.2412 0.2412 0.2457 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.54085109
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402774.06922699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67187462
PAW double counting = 61917.56523368 -60296.18074278
entropy T*S EENTRO = 0.00026090
eigenvalues EBANDS = -2354.54147924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04374485 eV
energy without entropy = -417.04400575 energy(sigma->0) = -417.04383182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9903
total energy-change (2. order) :-0.1892491E-01 (-0.1541283E-04)
number of electron 674.0000010 magnetization 0.0074566
augmentation part 200.1862964 magnetization 0.0088081
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.581836 electrons x Angstroem
Tr[quadrupol] -14417.823175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009904 eV
added-field ion interaction -55.244081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10059E-01 rms(broyden)= 0.10059E-01
rms(prec ) = 0.12358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3561
18.4946 9.6042 2.6922 2.4900 2.0396 1.5488 1.5488 1.3383 1.3383 1.1211
0.9897 0.9897 0.6724 0.6724 0.7241 0.7241 0.6004 0.5433 0.5433 0.0642
0.4080 0.4080 0.4237 0.3733 0.3568 0.1677 0.1677 0.1651 0.1659 0.1987
0.3154 0.2969 0.2969 0.2210 0.2787 0.2704 0.2582 0.2456 0.2456 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.39829650
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402773.44710713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65332010
PAW double counting = 61916.87246894 -60295.48914742
entropy T*S EENTRO = 0.00020059
eigenvalues EBANDS = -2355.02018522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06266976 eV
energy without entropy = -417.06287036 energy(sigma->0) = -417.06273663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9201
total energy-change (2. order) :-0.8047988E-02 (-0.1098153E-04)
number of electron 674.0000010 magnetization 0.0123782
augmentation part 200.1878401 magnetization 0.0134144
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.585535 electrons x Angstroem
Tr[quadrupol] -14417.848769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010030 eV
added-field ion interaction -55.595364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65360E-02 rms(broyden)= 0.65355E-02
rms(prec ) = 0.83357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
18.6056 9.8503 2.7758 2.3554 2.2792 1.5678 1.5678 1.3251 1.3251 1.0504
1.0504 1.0482 0.6755 0.6755 0.7202 0.7202 0.6078 0.6078 0.5998 0.0643
0.4606 0.4065 0.4065 0.4235 0.3655 0.3440 0.1648 0.1661 0.1677 0.1677
0.1987 0.3156 0.2957 0.2957 0.2214 0.2778 0.2673 0.2453 0.2453 0.2410
0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.04688712
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402774.29157024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65231056
PAW double counting = 61915.04672329 -60293.65136263
entropy T*S EENTRO = 0.00022324
eigenvalues EBANDS = -2353.84341296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07071775 eV
energy without entropy = -417.07094099 energy(sigma->0) = -417.07079216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7337
total energy-change (2. order) :-0.2703220E-02 (-0.2206616E-05)
number of electron 674.0000010 magnetization 0.0067277
augmentation part 200.1877684 magnetization 0.0058761
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.586830 electrons x Angstroem
Tr[quadrupol] -14417.848949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010074 eV
added-field ion interaction -55.718263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52641E-02 rms(broyden)= 0.52639E-02
rms(prec ) = 0.66520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
18.6119 10.3148 2.9167 2.3732 2.3732 1.5276 1.5276 1.5825 1.5825 1.0694
1.0694 0.8127 0.8127 0.6905 0.6905 0.7858 0.7043 0.7043 0.6038 0.5463
0.0647 0.4260 0.4030 0.4030 0.3721 0.3571 0.1643 0.1657 0.1676 0.1676
0.1986 0.3159 0.3159 0.2945 0.2945 0.2197 0.2740 0.2675 0.2410 0.2448
0.2448 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.92394395
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402774.48611966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65110886
PAW double counting = 61914.85776015 -60293.45996434
entropy T*S EENTRO = 0.00023647
eigenvalues EBANDS = -2353.52987027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07342097 eV
energy without entropy = -417.07365744 energy(sigma->0) = -417.07349979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7119
total energy-change (2. order) :-0.2378945E-02 (-0.2696332E-05)
number of electron 674.0000010 magnetization 0.0017591
augmentation part 200.1886126 magnetization 0.0012791
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.588227 electrons x Angstroem
Tr[quadrupol] -14417.845496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010122 eV
added-field ion interaction -55.850910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41396E-02 rms(broyden)= 0.41392E-02
rms(prec ) = 0.55610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
18.6777 10.4952 3.0460 2.4008 2.4008 1.5250 1.5250 1.6762 1.6762 1.1020
1.1020 0.9516 0.8680 0.8680 0.6947 0.6947 0.7232 0.7075 0.6060 0.5276
0.5276 0.0646 0.4259 0.3974 0.3974 0.3627 0.3627 0.1651 0.1663 0.1671
0.1673 0.1987 0.3144 0.3144 0.2948 0.2948 0.2198 0.2744 0.2672 0.2409
0.2445 0.2445 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.79124940
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402774.55571120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65182272
PAW double counting = 61914.91299696 -60293.51677829
entropy T*S EENTRO = 0.00024526
eigenvalues EBANDS = -2353.32910863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07579991 eV
energy without entropy = -417.07604517 energy(sigma->0) = -417.07588167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6672
total energy-change (2. order) :-0.1364840E-02 (-0.1316623E-05)
number of electron 674.0000010 magnetization -0.0014985
augmentation part 200.1891887 magnetization -0.0013835
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.590045 electrons x Angstroem
Tr[quadrupol] -14417.854391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010185 eV
added-field ion interaction -56.023563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31466E-02 rms(broyden)= 0.31462E-02
rms(prec ) = 0.42437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
18.7809 10.6281 3.2657 2.4151 2.4151 1.5248 1.5248 1.6380 1.6380 1.2648
1.2648 1.1615 0.8682 0.8682 0.6951 0.6951 0.7339 0.6604 0.6035 0.5664
0.5664 0.0634 0.4419 0.3857 0.3857 0.3823 0.3823 0.3547 0.1652 0.1670
0.1670 0.1673 0.1987 0.3149 0.3149 0.2948 0.2948 0.2194 0.2744 0.2672
0.2477 0.2446 0.2446 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.61853313
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402774.86044982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65227884
PAW double counting = 61914.93639554 -60293.54265119
entropy T*S EENTRO = 0.00025215
eigenvalues EBANDS = -2352.85100728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07716475 eV
energy without entropy = -417.07741691 energy(sigma->0) = -417.07724881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6570
total energy-change (2. order) :-0.9623737E-03 (-0.7823109E-06)
number of electron 674.0000010 magnetization -0.0083510
augmentation part 200.1894139 magnetization -0.0078572
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.592340 electrons x Angstroem
Tr[quadrupol] -14417.871383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010265 eV
added-field ion interaction -56.241479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20932E-02 rms(broyden)= 0.20928E-02
rms(prec ) = 0.27117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
14.2938 9.4056 3.2565 2.3848 2.0348 2.0348 1.4293 1.4293 1.4927 0.9599
0.9599 0.9063 0.9063 0.7567 0.7567 0.5994 0.5994 0.6430 0.6430 0.4858
0.4858 0.0605 0.4033 0.3678 0.3434 0.1652 0.1666 0.1666 0.1677 0.3157
0.3141 0.2212 0.3008 0.2905 0.2772 0.2674 0.2463 0.2438 0.2438 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.40053744
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402775.36487047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65272212
PAW double counting = 61914.92671102 -60293.53548305
entropy T*S EENTRO = 0.00025798
eigenvalues EBANDS = -2352.12748602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07812713 eV
energy without entropy = -417.07838511 energy(sigma->0) = -417.07821312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6148
total energy-change (2. order) :-0.2698468E-03 (-0.3883464E-06)
number of electron 674.0000010 magnetization -0.0111750
augmentation part 200.1894221 magnetization -0.0092231
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.593620 electrons x Angstroem
Tr[quadrupol] -14417.883974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010309 eV
added-field ion interaction -56.362943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17883E-02 rms(broyden)= 0.17879E-02
rms(prec ) = 0.21617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
14.2685 9.3985 3.5556 2.3553 2.0823 2.0823 1.7885 1.4317 1.4317 1.0085
1.0085 0.9351 0.9351 0.7405 0.7405 0.6234 0.6234 0.6548 0.6210 0.0603
0.5100 0.5100 0.4175 0.3942 0.1635 0.1655 0.1679 0.1673 0.3567 0.3458
0.3061 0.3061 0.2175 0.2922 0.2825 0.2767 0.2673 0.2392 0.2462 0.2427
0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.27902903
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402775.67572366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65340256
PAW double counting = 61914.95971444 -60293.56984086
entropy T*S EENTRO = 0.00025510
eigenvalues EBANDS = -2351.69471745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07839698 eV
energy without entropy = -417.07865208 energy(sigma->0) = -417.07848201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6024
total energy-change (2. order) :-0.1624534E-03 (-0.3841163E-06)
number of electron 674.0000010 magnetization -0.0069044
augmentation part 200.1896211 magnetization -0.0042854
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.594805 electrons x Angstroem
Tr[quadrupol] -14417.896805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010350 eV
added-field ion interaction -56.475450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13656E-02 rms(broyden)= 0.13651E-02
rms(prec ) = 0.15793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
14.5892 9.5417 3.7486 2.3955 2.1367 2.1367 1.8323 1.4215 1.4215 1.0403
1.0403 0.9742 0.9742 0.7446 0.7446 0.6537 0.6537 0.6826 0.6126 0.5367
0.5367 0.0608 0.4493 0.4001 0.3566 0.3482 0.1633 0.1655 0.1679 0.1672
0.2088 0.3030 0.3030 0.2922 0.2922 0.2470 0.2470 0.2414 0.2429 0.2586
0.2696 0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.16648112
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402775.97773965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65433571
PAW double counting = 61914.85722458 -60293.46829997
entropy T*S EENTRO = 0.00025555
eigenvalues EBANDS = -2351.28030063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07855943 eV
energy without entropy = -417.07881498 energy(sigma->0) = -417.07864461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4415
total energy-change (2. order) :-0.3747640E-04 (-0.1508017E-06)
number of electron 674.0000010 magnetization -0.0021152
augmentation part 200.1895564 magnetization -0.0003959
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.595451 electrons x Angstroem
Tr[quadrupol] -14417.902780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010373 eV
added-field ion interaction -56.536823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12321E-02 rms(broyden)= 0.12315E-02
rms(prec ) = 0.15225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
14.7983 9.5881 4.3771 2.4099 2.0980 2.0980 1.9040 1.4151 1.4151 1.2383
1.0100 1.0100 0.9898 0.7749 0.7749 0.6405 0.6405 0.6131 0.6131 0.5923
0.5923 0.0604 0.4287 0.4287 0.3730 0.3730 0.1626 0.1654 0.1672 0.1682
0.2037 0.3349 0.3087 0.3087 0.2944 0.2263 0.2801 0.2766 0.2673 0.2412
0.2459 0.2459 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.10508575
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402776.14192149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65512046
PAW double counting = 61914.82266225 -60293.43376236
entropy T*S EENTRO = 0.00024786
eigenvalues EBANDS = -2351.05551323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07859690 eV
energy without entropy = -417.07884476 energy(sigma->0) = -417.07867952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5785
total energy-change (2. order) :-0.5441719E-04 (-0.2774365E-06)
number of electron 674.0000010 magnetization 0.0007672
augmentation part 200.1896289 magnetization 0.0014030
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.595108 electrons x Angstroem
Tr[quadrupol] -14418.995500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010361 eV
added-field ion interaction -35.197371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10972E-02 rms(broyden)= 0.10965E-02
rms(prec ) = 0.13360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2944
14.8834 9.9560 4.5927 2.4212 2.0870 2.0870 1.9007 1.4339 1.4339 1.2663
1.2663 1.0389 1.0389 0.8122 0.8122 0.6938 0.6938 0.4741 0.4741 0.6004
0.5731 0.5056 0.5056 0.0420 0.4682 0.3849 0.3644 0.1874 0.1677 0.1677
0.1660 0.1660 0.3467 0.3120 0.3120 0.2208 0.2954 0.2769 0.2743 0.2675
0.2410 0.2466 0.2466 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.44454966
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402776.35602043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65607017
PAW double counting = 61914.70742223 -60293.31826230
entropy T*S EENTRO = 0.00025170
eigenvalues EBANDS = -2372.18214620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07865132 eV
energy without entropy = -417.07890302 energy(sigma->0) = -417.07873522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3875
total energy-change (2. order) :-0.3389145E-04 (-0.1009154E-06)
number of electron 674.0000010 magnetization -0.0013011
augmentation part 200.1895926 magnetization -0.0014336
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.596126 electrons x Angstroem
Tr[quadrupol] -14419.541178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010396 eV
added-field ion interaction -24.585970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85348E-03 rms(broyden)= 0.85268E-03
rms(prec ) = 0.10791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1446
12.1652 5.6972 2.9319 2.1130 2.1130 1.9650 1.9650 1.4296 1.4296 1.5589
1.0706 0.8462 0.8462 0.8454 0.0271 0.7041 0.6404 0.6404 0.3918 0.3918
0.5664 0.5351 0.4167 0.3997 0.1876 0.1653 0.1673 0.1690 0.3632 0.3409
0.3170 0.2302 0.3052 0.2969 0.2806 0.2412 0.2471 0.2491 0.2662 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.05591496
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402776.42978534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65636298
PAW double counting = 61914.63699750 -60293.24764094
entropy T*S EENTRO = 0.00024518
eigenvalues EBANDS = -2382.72026343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07868521 eV
energy without entropy = -417.07893040 energy(sigma->0) = -417.07876694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5027
total energy-change (2. order) :-0.3815539E-04 (-0.2076196E-06)
number of electron 674.0000010 magnetization -0.0005681
augmentation part 200.1898880 magnetization -0.0002001
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.596838 electrons x Angstroem
Tr[quadrupol] -14419.724569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010421 eV
added-field ion interaction -21.053864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99075E-03 rms(broyden)= 0.99004E-03
rms(prec ) = 0.14503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
12.3589 6.6717 2.9735 2.1893 2.1893 2.0146 2.0146 1.4513 1.4513 1.5678
1.0985 0.8524 0.8524 0.8078 0.7141 0.7141 0.0149 0.6293 0.5491 0.5491
0.3905 0.3905 0.4478 0.4039 0.3634 0.3634 0.3605 0.1653 0.1672 0.1687
0.1817 0.2093 0.3110 0.3079 0.2377 0.2445 0.2467 0.2489 0.2674 0.2808
0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.58799609
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402776.39126528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65665987
PAW double counting = 61914.53345441 -60293.14423372
entropy T*S EENTRO = 0.00024151
eigenvalues EBANDS = -2386.29106011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07872337 eV
energy without entropy = -417.07896487 energy(sigma->0) = -417.07880387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3331
total energy-change (2. order) :-0.1627830E-04 (-0.5205487E-07)
number of electron 674.0000010 magnetization -0.0011855
augmentation part 200.1899707 magnetization -0.0010063
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.597340 electrons x Angstroem
Tr[quadrupol] -14419.728305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010439 eV
added-field ion interaction -21.071556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91380E-03 rms(broyden)= 0.91308E-03
rms(prec ) = 0.13528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
12.3462 7.0107 3.0472 2.1640 2.1640 2.2365 2.2365 1.4312 1.4312 1.5618
1.0955 0.8662 0.8662 0.8920 0.7421 0.7421 0.0193 0.6252 0.5883 0.5883
0.4913 0.4813 0.3460 0.3460 0.4045 0.4045 0.3638 0.1792 0.1652 0.1690
0.1670 0.3434 0.2066 0.3083 0.3083 0.2797 0.2675 0.2414 0.2464 0.2464
0.2490 0.2864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.57028654
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402776.42383697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65687374
PAW double counting = 61914.48712364 -60293.09786789
entropy T*S EENTRO = 0.00024188
eigenvalues EBANDS = -2386.24104446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07873965 eV
energy without entropy = -417.07898153 energy(sigma->0) = -417.07882027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3542
total energy-change (2. order) :-0.1792137E-04 (-0.6444821E-07)
number of electron 674.0000010 magnetization -0.0010312
augmentation part 200.1901340 magnetization -0.0007453
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.597353 electrons x Angstroem
Tr[quadrupol] -14419.638577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010439 eV
added-field ion interaction -22.854305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52857E-03 rms(broyden)= 0.52729E-03
rms(prec ) = 0.77043E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1756
12.3683 7.4112 3.1021 2.4027 2.1528 1.9197 1.9197 1.5008 1.5008 1.5842
1.3769 0.9487 0.9487 0.8726 0.8726 0.7869 0.7316 0.0225 0.6355 0.5641
0.5641 0.3541 0.3541 0.4958 0.4387 0.3806 0.3760 0.1789 0.1652 0.1691
0.1670 0.2027 0.3354 0.3354 0.3044 0.2998 0.2797 0.2750 0.2625 0.2412
0.2528 0.2465 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.78753701
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402776.37650616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65696615
PAW double counting = 61914.47953224 -60293.09028313
entropy T*S EENTRO = 0.00024405
eigenvalues EBANDS = -2384.50573159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07875757 eV
energy without entropy = -417.07900162 energy(sigma->0) = -417.07883892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3510
total energy-change (2. order) :-0.1872586E-04 (-0.5377648E-07)
number of electron 674.0000010 magnetization -0.0005735
augmentation part 200.1901650 magnetization -0.0003721
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.597468 electrons x Angstroem
Tr[quadrupol] -14419.550227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010443 eV
added-field ion interaction -24.641318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19333E-03 rms(broyden)= 0.18992E-03
rms(prec ) = 0.25391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
12.3703 7.5260 3.0892 2.5041 2.0123 2.0123 2.1639 1.4246 1.4246 1.6885
1.5725 1.0936 1.0936 0.8428 0.8428 0.7406 0.7202 0.0227 0.6810 0.5938
0.3564 0.3564 0.5253 0.5125 0.5125 0.4141 0.3904 0.3702 0.1788 0.1652
0.1691 0.1670 0.2029 0.3385 0.3308 0.3057 0.2942 0.2800 0.2727 0.2623
0.2385 0.2493 0.2465 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.00052043
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402776.37308864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65686669
PAW double counting = 61914.49730547 -60293.10798910
entropy T*S EENTRO = 0.00024458
eigenvalues EBANDS = -2382.72211959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07877629 eV
energy without entropy = -417.07902087 energy(sigma->0) = -417.07885782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.1351585E-04 (-0.4373916E-07)
number of electron 674.0000010 magnetization 0.0000274
augmentation part 200.1901763 magnetization 0.0001042
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.597413 electrons x Angstroem
Tr[quadrupol] -14419.459867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010441 eV
added-field ion interaction -26.421462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19818E-03 rms(broyden)= 0.19488E-03
rms(prec ) = 0.25297E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0692
11.5568 3.4542 2.7627 2.1388 2.1388 2.0764 1.8401 1.3005 1.3005 1.3430
0.9895 0.9679 0.9679 0.7912 0.7912 0.0276 0.6908 0.6066 0.5646 0.5646
0.5333 0.4592 0.4028 0.4028 0.1651 0.1668 0.1815 0.3595 0.3460 0.2066
0.2186 0.3167 0.3102 0.2377 0.2464 0.2487 0.2599 0.2694 0.2834 0.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.22037797
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402776.34788535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65675239
PAW double counting = 61914.52335498 -60293.13393176
entropy T*S EENTRO = 0.00024570
eigenvalues EBANDS = -2380.96718760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07878981 eV
energy without entropy = -417.07903551 energy(sigma->0) = -417.07887171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4273
total energy-change (2. order) :-0.1437038E-04 (-0.1050565E-06)
number of electron 674.0000010 magnetization 0.0004669
augmentation part 200.1902757 magnetization 0.0004628
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.597480 electrons x Angstroem
Tr[quadrupol] -14419.279118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010443 eV
added-field ion interaction -29.989720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22438E-03 rms(broyden)= 0.22145E-03
rms(prec ) = 0.32165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0668
11.5572 3.6281 2.9210 2.1447 2.1447 2.1134 1.8323 1.3220 1.3220 1.3344
1.0646 1.0646 1.0056 0.7934 0.7934 0.6909 0.0263 0.6106 0.5668 0.5668
0.5359 0.4519 0.4519 0.4040 0.3751 0.3531 0.1665 0.1651 0.1822 0.1967
0.2064 0.3275 0.3133 0.2354 0.2456 0.2456 0.2526 0.2697 0.2763 0.2819
0.3002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.65211805
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402776.29443740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65681285
PAW double counting = 61914.52813156 -60293.13855678
entropy T*S EENTRO = 0.00024575
eigenvalues EBANDS = -2377.45260207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07880418 eV
energy without entropy = -417.07904993 energy(sigma->0) = -417.07888610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2554
total energy-change (2. order) :-0.4142341E-05 (-0.5917044E-08)
number of electron 674.0000010 magnetization 0.0004669
augmentation part 200.1902757 magnetization 0.0004628
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.597473 electrons x Angstroem
Tr[quadrupol] -14419.278348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010443 eV
added-field ion interaction -29.989370 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.65246819
Ewald energy TEWEN = 352735.01885055
-Hartree energ DENC = -402776.27221502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65672138
PAW double counting = 61914.54097263 -60293.15137880
entropy T*S EENTRO = 0.00024591
eigenvalues EBANDS = -2377.47510648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07880832 eV
energy without entropy = -417.07905424 energy(sigma->0) = -417.07889029
--------------------------------------------------------------------------------------------------------
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 -73.5927 2 -73.5840 3 -73.5846 4 -73.5860 5 -73.5955
6 -73.5906 7 -73.5907 8 -73.5941 9 -73.5947 10 -73.5829
11 -73.5924 12 -73.5779 13 -73.5903 14 -73.5765 15 -73.5998
16 -73.5897 17 -74.1042 18 -74.1181 19 -74.1081 20 -74.1044
21 -74.0976 22 -74.1100 23 -74.1086 24 -74.1265 25 -74.1110
26 -74.1001 27 -74.1031 28 -74.1024 29 -74.1062 30 -74.1074
31 -74.1053 32 -74.1214 33 -74.1618 34 -74.1027 35 -74.1316
36 -74.1152 37 -74.0940 38 -74.0988 39 -74.1023 40 -74.0990
41 -74.1185 42 -74.1032 43 -74.1060 44 -74.1088 45 -74.0975
46 -74.1073 47 -74.1216 48 -74.0934 49 -73.7488 50 -73.5533
51 -73.6108 52 -73.5753 53 -73.6255 54 -73.5806 55 -73.6060
56 -73.5959 57 -73.5821 58 -73.6011 59 -73.5911 60 -73.6026
61 -73.6194 62 -73.6287 63 -73.5940 64 -73.6027 65 -40.0722
66 -40.0260 67 -39.3623 68 -39.6990 69 -76.8000 70 -75.9553
71 -77.4730 72 -77.2902 73 -95.4838
E-fermi : 0.0600 XC(G=0): -5.1568 alpha+bet : -5.4283
Fermi energy: 0.0600357119
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3110 1.00000
2 -21.8561 1.00000
3 -21.2855 1.00000
4 -20.4498 1.00000
5 -11.1695 1.00000
6 -9.5452 1.00000
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317 -0.1399 1.00000
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319 -0.0724 1.00058
320 -0.0707 1.00068
321 -0.0689 1.00081
322 0.0374 0.84262
323 0.0408 0.80060
324 0.0894 0.08588
325 0.0896 0.08356
326 0.0912 0.07006
327 0.0961 0.03289
328 0.0983 0.01942
329 0.1017 0.00213
330 0.1060 -0.01464
331 0.1067 -0.01682
332 0.1093 -0.02355
333 0.1157 -0.03321
334 0.1183 -0.03488
335 0.1289 -0.03254
336 0.1600 -0.00800
337 0.1610 -0.00753
338 0.1618 -0.00710
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351 0.3671 -0.00000
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355 0.6397 -0.00000
356 0.6410 -0.00000
357 0.6452 -0.00000
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364 1.0453 -0.00000
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383 2.6669 0.00000
384 2.6928 0.00000
385 2.7176 0.00000
386 2.7936 0.00000
387 2.8016 0.00000
388 2.8120 0.00000
389 3.1359 0.00000
390 3.1437 0.00000
391 3.1512 0.00000
392 3.7361 0.00000
393 3.7584 0.00000
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395 3.7791 0.00000
396 3.8121 0.00000
397 3.8603 0.00000
398 4.0921 0.00000
399 4.5404 0.00000
400 4.6363 0.00000
401 4.6406 0.00000
402 4.6786 0.00000
403 4.7253 0.00000
404 4.7494 0.00000
405 4.8649 0.00000
406 5.1255 0.00000
407 5.2324 0.00000
408 5.4787 0.00000
409 5.5755 0.00000
410 5.6127 0.00000
411 5.6210 0.00000
412 5.6407 0.00000
413 5.6715 0.00000
414 5.6814 0.00000
415 5.7269 0.00000
416 5.8125 0.00000
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418 6.0405 0.00000
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420 6.1108 0.00000
421 6.1611 0.00000
422 6.1803 0.00000
423 6.1905 0.00000
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.69893
E6 (eV) : -19.9315
E8 (eV) : -17.7674
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65228 1353.65228 1353.65228
Ewald 388367.58648387600.34707************ -485.09868 -178.60141 54.27663
Hartree398707.79982398107.93370************ -303.59902 -122.85465 83.73109
E(xc) -2990.77943 -2991.40100 -3010.24401 -0.69353 -0.20905 -0.12820
Local ************************805072.28061 770.20170 303.52717 -135.98308
n-local 306.79965 307.15574 244.64907 -1.02769 -1.01572 -0.93140
augment 3336.00164 3335.89530 3451.89224 0.62931 -0.26322 -0.52180
Kinetic 9846.98139 9850.26224 10190.92657 18.97429 -2.44273 -2.39901
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66937 -39.61818 -26.65290 0.02423 0.02159 -0.01969
-------------------------------------------------------------------------------------
Total -65.31283 -65.60951 3.57897 -0.58938 -1.83802 -1.97546
in kB -33.83577 -33.98947 1.85411 -0.30533 -0.95220 -1.02340
external pressure = -21.99 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.132E+01 0.246E+01 0.287E+04 0.130E+01 -.244E+01 -.287E+04 0.174E-01 -.210E-01 -.107E+01 -.491E-04 -.276E-03 0.314E-02
0.435E+00 0.755E-01 0.287E+04 -.449E+00 -.903E-01 -.287E+04 0.140E-01 0.129E-01 -.106E+01 0.908E-04 -.416E-04 0.360E-02
0.371E+00 -.214E+01 0.287E+04 -.380E+00 0.214E+01 -.287E+04 0.963E-02 0.281E-02 -.104E+01 0.215E-03 0.188E-03 0.285E-02
0.370E+00 -.307E+00 0.287E+04 -.386E+00 0.343E+00 -.287E+04 0.163E-01 -.393E-01 -.101E+01 0.227E-03 -.106E-03 0.289E-02
-.604E+00 -.155E+01 0.287E+04 0.595E+00 0.154E+01 -.287E+04 0.121E-01 0.100E-01 -.100E+01 -.969E-04 0.357E-03 0.280E-02
0.101E+01 -.801E+00 0.288E+04 -.101E+01 0.839E+00 -.288E+04 0.281E-02 -.362E-01 -.105E+01 0.445E-04 -.800E-05 0.320E-02
-.502E+00 0.114E+01 0.287E+04 0.515E+00 -.117E+01 -.287E+04 -.112E-01 0.203E-01 -.106E+01 -.131E-03 -.401E-04 0.305E-02
0.473E-01 0.240E+01 0.287E+04 -.423E-01 -.239E+01 -.287E+04 -.532E-02 -.170E-01 -.101E+01 -.312E-03 -.242E-03 0.342E-02
0.240E+00 0.104E+01 0.286E+04 -.232E+00 -.106E+01 -.286E+04 -.928E-02 0.124E-01 -.994E+00 -.306E-03 0.117E-03 0.343E-02
0.120E+01 0.183E+01 0.287E+04 -.120E+01 -.181E+01 -.287E+04 0.152E-02 -.147E-01 -.100E+01 0.277E-04 -.450E-03 0.351E-02
0.187E+00 -.230E+01 0.106E+04 -.193E+00 0.231E+01 -.106E+04 0.847E-02 -.468E-02 -.383E+00 -.242E-03 -.184E-03 0.877E-02
-.273E+01 0.460E+00 0.107E+04 0.274E+01 -.430E+00 -.107E+04 -.957E-02 -.263E-01 -.413E+00 -.121E-03 -.423E-03 0.950E-02
-.315E+01 -.355E+01 0.107E+04 0.317E+01 0.356E+01 -.107E+04 -.119E-01 -.116E-01 -.394E+00 -.719E-03 0.127E-03 0.946E-02
0.375E+01 0.132E+01 0.107E+04 -.373E+01 -.129E+01 -.107E+04 -.136E-01 -.253E-01 -.357E+00 0.478E-03 -.104E-02 0.937E-02
-.449E-01 0.680E+00 0.105E+04 0.523E-01 -.680E+00 -.105E+04 -.176E-02 0.630E-02 -.403E+00 -.732E-03 0.716E-03 0.887E-02
0.352E+01 0.457E+01 0.105E+04 -.340E+01 -.452E+01 -.105E+04 -.108E+00 -.417E-01 -.504E+00 -.158E-03 0.133E-03 0.951E-02
-.240E+00 -.284E+01 0.106E+04 0.265E+00 0.287E+01 -.106E+04 -.231E-01 -.218E-01 -.367E+00 -.534E-04 0.387E-03 0.923E-02
-.123E+00 0.238E+01 0.106E+04 0.195E+00 -.236E+01 -.106E+04 -.648E-01 -.219E-01 -.481E+00 0.647E-03 -.231E-03 0.933E-02
-.400E+01 0.475E+00 0.108E+04 0.399E+01 -.447E+00 -.108E+04 0.168E-01 -.314E-01 -.362E+00 -.463E-03 0.567E-04 0.992E-02
-.282E+00 -.610E+01 0.108E+04 0.275E+00 0.607E+01 -.108E+04 0.908E-02 0.277E-01 -.372E+00 0.283E-03 -.830E-04 0.960E-02
0.305E+01 0.143E+01 0.108E+04 -.306E+01 -.144E+01 -.108E+04 0.214E-01 -.323E-03 -.304E+00 0.107E-03 -.537E-03 0.979E-02
0.307E+01 -.467E+01 0.107E+04 -.309E+01 0.465E+01 -.107E+04 0.213E-01 0.248E-01 -.364E+00 0.677E-03 -.420E-03 0.895E-02
-.332E+01 0.416E+01 0.106E+04 0.328E+01 -.416E+01 -.106E+04 0.352E-01 0.691E-02 -.417E+00 0.949E-04 0.211E-03 0.921E-02
0.257E+00 0.616E+00 0.105E+04 -.289E+00 -.633E+00 -.105E+04 0.302E-01 0.193E-01 -.425E+00 0.199E-04 0.543E-03 0.855E-02
0.505E+00 0.659E+01 0.106E+04 -.545E+00 -.660E+01 -.106E+04 0.374E-01 0.243E-01 -.381E+00 -.586E-03 0.548E-03 0.940E-02
-.377E-01 -.323E+01 0.105E+04 0.293E-01 0.316E+01 -.105E+04 0.701E-02 0.718E-01 -.485E+00 0.765E-03 0.208E-03 0.891E-02
0.128E+02 0.191E+02 -.759E+03 -.126E+02 -.190E+02 0.759E+03 -.174E+00 -.724E-01 0.736E-01 -.148E-03 0.468E-03 0.895E-02
0.161E+02 -.546E+01 -.739E+03 -.161E+02 0.544E+01 0.739E+03 0.173E-01 0.184E-01 0.351E+00 0.840E-03 -.113E-02 0.922E-02
0.989E+01 0.951E+01 -.780E+03 -.986E+01 -.950E+01 0.780E+03 -.202E-01 0.189E-02 0.316E+00 0.496E-03 -.292E-03 0.876E-02
0.195E+01 -.434E+01 -.770E+03 -.197E+01 0.432E+01 0.770E+03 0.277E-01 0.229E-01 0.404E+00 -.116E-03 -.974E-03 0.929E-02
0.210E+01 0.148E+02 -.783E+03 -.209E+01 -.149E+02 0.783E+03 -.793E-02 0.218E-01 0.357E+00 -.596E-03 0.119E-02 0.901E-02
-.467E+01 -.525E+01 -.785E+03 0.469E+01 0.526E+01 0.785E+03 -.684E-02 -.914E-02 0.401E+00 -.113E-02 -.119E-03 0.920E-02
0.268E+01 0.579E+01 -.787E+03 -.269E+01 -.581E+01 0.787E+03 0.167E-01 0.355E-01 0.389E+00 -.516E-03 0.660E-03 0.879E-02
0.714E+01 -.616E+01 -.778E+03 -.712E+01 0.622E+01 0.778E+03 -.131E-01 -.528E-01 0.410E+00 0.316E-03 -.295E-03 0.921E-02
-.171E+02 -.828E+01 -.742E+03 0.171E+02 0.825E+01 0.742E+03 0.202E-01 0.234E-01 0.329E+00 -.869E-03 -.158E-03 0.946E-02
-.102E+02 0.158E+02 -.741E+03 0.102E+02 -.158E+02 0.741E+03 -.140E-01 0.119E-01 0.340E+00 -.530E-03 0.887E-03 0.931E-02
-.147E+01 -.101E+02 -.715E+03 0.151E+01 0.101E+02 0.714E+03 -.378E-01 0.209E-01 0.287E+00 0.137E-03 -.344E-03 0.940E-02
-.106E+02 0.626E+01 -.768E+03 0.106E+02 -.638E+01 0.767E+03 -.114E-01 0.119E+00 0.458E+00 0.190E-03 0.141E-03 0.912E-02
-.685E+01 -.166E+02 -.753E+03 0.681E+01 0.167E+02 0.753E+03 0.323E-01 -.935E-01 0.504E+00 -.258E-03 -.323E-03 0.920E-02
-.148E+01 -.187E+01 -.791E+03 0.147E+01 0.188E+01 0.790E+03 0.123E-01 0.425E-02 0.344E+00 0.661E-03 0.179E-03 0.878E-02
0.447E+01 -.191E+02 -.764E+03 -.449E+01 0.192E+02 0.763E+03 0.170E-01 0.332E-02 0.364E+00 0.107E-02 -.534E-03 0.918E-02
-.342E+01 0.667E+01 -.786E+03 0.342E+01 -.666E+01 0.785E+03 -.303E-02 0.947E-03 0.376E+00 0.452E-03 0.649E-03 0.908E-02
0.162E+02 0.632E+02 -.239E+04 -.168E+02 -.641E+02 0.239E+04 0.651E+00 0.887E+00 0.264E+01 -.649E-04 0.324E-03 0.218E-02
0.253E+02 0.629E+02 -.261E+04 -.253E+02 -.632E+02 0.261E+04 0.465E-01 0.280E+00 0.914E+00 -.176E-03 0.744E-03 0.225E-02
0.711E+02 0.538E+02 -.252E+04 -.717E+02 -.544E+02 0.251E+04 0.533E+00 0.674E+00 0.227E+01 0.434E-03 -.144E-03 0.204E-02
-.163E+02 0.677E+02 -.259E+04 0.164E+02 -.679E+02 0.259E+04 -.518E-01 0.156E+00 0.781E+00 -.145E-03 0.870E-03 0.266E-02
0.243E+02 -.826E+02 -.246E+04 -.241E+02 0.834E+02 0.246E+04 -.198E+00 -.750E+00 0.162E+01 0.647E-03 -.542E-03 0.253E-02
0.990E+01 -.242E+02 -.263E+04 -.997E+01 0.242E+02 0.263E+04 0.651E-01 -.177E-01 0.817E+00 0.536E-03 -.949E-04 0.279E-02
0.504E+02 -.309E+02 -.258E+04 -.507E+02 0.311E+02 0.258E+04 0.311E+00 -.216E+00 0.110E+01 0.322E-03 -.647E-03 0.284E-02
0.737E+01 0.872E+01 -.264E+04 -.737E+01 -.870E+01 0.264E+04 0.104E-01 -.113E-01 0.911E+00 -.337E-03 0.170E-03 0.282E-02
0.147E+02 0.204E+02 -.264E+04 -.148E+02 -.205E+02 0.264E+04 0.382E-01 0.120E+00 0.924E+00 0.141E-03 0.168E-03 0.199E-02
0.327E+01 0.119E+02 -.262E+04 -.331E+01 -.119E+02 0.262E+04 0.616E-01 0.148E-01 0.951E+00 0.287E-04 -.200E-03 0.229E-02
-.243E+02 0.194E+02 -.263E+04 0.243E+02 -.195E+02 0.263E+04 0.275E-01 0.745E-01 0.870E+00 0.182E-03 0.315E-03 0.240E-02
-.801E+02 0.220E+02 -.251E+04 0.807E+02 -.222E+02 0.251E+04 -.501E+00 0.188E+00 0.726E+00 -.414E-03 0.316E-03 0.248E-02
-.115E+02 -.191E+02 -.264E+04 0.116E+02 0.192E+02 0.264E+04 -.358E-01 -.350E-01 0.876E+00 -.572E-03 -.200E-03 0.230E-02
-.461E+02 -.852E+02 -.247E+04 0.466E+02 0.858E+02 0.247E+04 -.412E+00 -.502E+00 0.227E+00 -.252E-03 -.282E-03 0.241E-02
-.571E+01 -.491E+02 -.262E+04 0.572E+01 0.492E+02 0.262E+04 -.158E-01 -.562E-01 0.843E+00 0.369E-03 -.413E-03 0.222E-02
-.326E+02 -.285E+02 -.262E+04 0.327E+02 0.286E+02 0.262E+04 -.819E-02 -.232E-01 0.873E+00 -.726E-03 -.420E-03 0.258E-02
-.636E+02 0.624E+02 -.297E+03 0.682E+02 -.675E+02 0.298E+03 -.517E+01 0.542E+01 -.132E+01 -.551E-04 0.642E-04 -.479E-03
-.568E+02 -.704E+02 -.285E+03 0.610E+02 0.763E+02 0.283E+03 -.437E+01 -.555E+01 0.248E+01 -.442E-04 -.361E-04 -.409E-03
-.416E+02 0.212E+02 -.307E+03 0.489E+02 -.235E+02 0.309E+03 -.751E+01 0.241E+01 -.120E+01 0.688E-05 0.573E-05 -.474E-03
0.163E+02 -.945E+02 -.316E+03 -.164E+02 0.102E+03 0.317E+03 -.723E-01 -.798E+01 -.956E+00 0.497E-04 -.843E-04 -.459E-03
-.405E+01 -.255E+02 -.177E+04 -.359E+02 0.265E+02 0.178E+04 0.403E+02 -.189E+01 -.101E+02 -.802E-04 0.365E-04 -.266E-02
0.173E+03 0.815E+01 -.183E+04 -.209E+03 -.350E+02 0.182E+04 0.361E+02 0.269E+02 0.762E+01 0.344E-03 -.129E-03 -.268E-02
-.284E+03 0.113E+03 -.151E+04 0.328E+03 -.124E+03 0.149E+04 -.423E+02 0.996E+01 0.253E+02 -.611E-04 0.145E-03 -.290E-02
0.181E+03 -.175E+03 -.156E+04 -.215E+03 0.210E+03 0.154E+04 0.340E+02 -.347E+02 0.131E+02 -.128E-03 0.726E-04 -.285E-02
0.212E+02 0.150E+03 -.167E+04 -.228E+02 -.154E+03 0.168E+04 0.577E+00 0.397E+01 -.535E+01 -.290E-04 0.129E-03 -.253E-02
-----------------------------------------------------------------------------------------------
-.520E+02 0.675E+00 -.300E+02 0.105E-11 0.142E-12 -.114E-11 0.520E+02 -.675E+00 0.297E+02 -.156E-04 0.203E-03 0.369E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00378 6.36645 0.01716 0.001155 -0.002752 -0.009319
9.61953 8.76643 0.01362 -0.003793 0.001225 -0.007232
8.23328 6.36687 0.01265 0.000432 -0.000030 -0.013338
6.84538 8.76750 0.01917 -0.000186 0.000356 -0.011591
12.38967 3.96413 0.01808 0.003405 -0.004288 -0.007675
11.00554 1.56217 0.02732 0.003288 -0.004118 -0.005131
9.61945 3.96384 0.01687 0.001126 -0.003248 -0.012578
2.69119 1.56658 0.02273 0.000477 -0.002132 -0.008139
15.16104 8.76641 0.02405 0.001429 -0.001447 -0.011729
13.77291 6.36729 0.01415 0.000854 -0.003210 -0.002961
12.38894 8.76486 0.02085 0.002538 -0.003509 -0.001167
5.45930 6.36666 0.01069 -0.000644 0.001784 -0.009656
8.23213 1.56143 0.02371 0.002086 -0.005243 -0.006334
6.84723 3.96320 0.01431 -0.000591 -0.002007 -0.016625
5.46087 1.56325 0.02735 -0.001177 -0.002146 0.001399
4.07444 3.96378 0.01690 -0.000445 -0.001082 0.002118
12.39018 7.16193 2.31690 0.001866 0.000752 -0.011289
11.00774 4.75961 2.31040 0.002324 0.003578 -0.021272
9.62118 7.16575 2.30902 0.004504 0.001200 -0.024025
13.77775 4.76179 2.30967 0.005885 0.000011 -0.008143
11.00612 9.56237 2.32165 0.004876 0.006887 -0.013777
4.08393 2.36688 2.32780 0.015199 0.010588 0.018675
8.23739 9.56977 2.31064 0.001657 0.006580 -0.013733
12.39886 2.36234 2.32243 0.008103 0.004091 -0.014011
8.23456 4.76117 2.30281 0.001200 -0.002777 -0.021796
6.84663 7.16352 2.30364 0.002542 -0.002079 -0.032597
5.46226 4.76099 2.30470 0.004702 -0.005518 -0.009542
15.16107 7.16091 2.31029 -0.000750 -0.000997 -0.016990
9.62066 2.35866 2.31638 -0.004546 0.006736 -0.019379
13.77518 9.56232 2.32317 -0.001033 0.002328 -0.009713
6.84798 2.36243 2.32032 -0.002997 0.010151 -0.004778
16.54964 9.56113 2.32588 -0.000707 0.009119 -0.021247
5.47052 3.16223 4.58706 0.041034 0.025769 0.063877
4.07298 5.55771 4.55395 -0.002456 0.002223 -0.010302
2.69573 3.15890 4.58416 0.013002 0.003757 -0.008459
12.38871 5.55454 4.56763 0.006609 0.003169 -0.016306
6.84748 0.75951 4.58553 -0.000651 0.001253 -0.009857
11.00547 7.96241 4.57716 0.005157 0.007963 -0.020583
4.07730 0.76363 4.58248 0.006443 0.011752 -0.015335
13.77764 7.96537 4.57322 0.006071 0.007646 -0.013263
9.62711 5.55874 4.55417 0.008885 0.000923 -0.037626
8.23913 3.15557 4.56226 0.004030 -0.002016 -0.020616
6.85338 5.56101 4.54324 0.001891 0.021079 -0.034645
11.01376 3.14843 4.56766 0.012257 -0.001186 -0.041982
8.23325 7.97955 4.55086 -0.002650 0.023346 -0.051613
1.30639 0.76224 4.58301 0.006012 0.012169 -0.013100
5.46247 7.96432 4.56918 0.004062 0.022673 -0.042155
9.62133 0.75881 4.58410 0.002764 0.011432 -0.018322
6.84774 3.95625 6.84119 -0.022471 -0.004940 -0.037673
5.45827 1.54812 6.88785 -0.011240 -0.022816 0.008896
4.05872 3.96311 6.86498 -0.028312 0.019324 0.029186
8.23639 1.55316 6.87968 0.011133 -0.011369 -0.011715
5.46396 6.37533 6.81526 -0.018267 0.050948 -0.036759
15.15978 8.76090 6.88500 0.002775 0.016113 -0.006666
13.76235 6.36790 6.84512 0.002900 0.010801 0.006768
12.38957 8.76123 6.88404 0.006199 0.007024 -0.002158
2.68639 1.55347 6.88658 0.010941 0.013147 -0.002128
12.38631 3.95714 6.87476 0.019324 0.009749 -0.003996
11.00492 1.55441 6.88612 0.015854 0.003411 -0.012684
9.64416 3.95456 6.83574 0.072731 0.003471 -0.059294
9.62111 8.76487 6.87597 0.017012 0.028769 -0.004015
8.25867 6.39437 6.80231 0.068424 0.114475 -0.110759
6.85108 8.76447 6.87590 -0.001010 0.027927 -0.007251
11.00758 6.36148 6.87217 0.019857 0.010646 -0.007670
8.22806 3.94314 9.27853 -0.598064 0.335717 -0.016006
8.12284 5.37430 8.77095 -0.197046 0.363310 -0.110061
5.57823 4.85179 9.50258 -0.185824 0.071824 -0.057530
4.67690 6.10107 9.47006 -0.168554 -0.182296 -0.062210
7.53817 4.64806 9.11353 0.424513 -0.876397 -0.199402
4.64201 5.12705 9.35231 0.289870 0.072067 0.274157
8.71667 3.65101 11.17390 1.215015 -0.372956 -0.404894
6.59172 4.89295 11.54792 -0.050835 0.112658 0.401264
7.54892 3.89281 11.96428 -1.060162 0.028636 1.066461
-----------------------------------------------------------------------------------
total drift: -0.000180 -0.000033 0.005566
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7777405995 eV
energy without entropy= -454.7779865132 energy(sigma->0) = -454.77782257
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.791
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.792
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.203 7.792
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.197 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.836
22 0.366 0.273 7.198 7.837
23 0.366 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.274 7.199 7.838
27 0.365 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.198 7.836
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.836
32 0.366 0.273 7.196 7.834
33 0.367 0.277 7.188 7.831
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.194 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.199 7.836
41 0.367 0.275 7.198 7.840
42 0.366 0.274 7.199 7.839
43 0.367 0.275 7.200 7.842
44 0.366 0.274 7.199 7.840
45 0.366 0.274 7.202 7.842
46 0.366 0.274 7.198 7.837
47 0.366 0.275 7.196 7.837
48 0.365 0.273 7.199 7.837
49 0.359 0.225 7.202 7.786
50 0.374 0.212 7.208 7.795
51 0.363 0.212 7.208 7.783
52 0.375 0.214 7.207 7.796
53 0.372 0.217 7.216 7.805
54 0.375 0.214 7.204 7.793
55 0.376 0.216 7.207 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.203 7.792
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.793
60 0.378 0.219 7.216 7.812
61 0.377 0.217 7.200 7.794
62 0.384 0.226 7.224 7.833
63 0.376 0.216 7.203 7.794
64 0.376 0.217 7.203 7.795
65 1.140 0.623 0.344 2.107
66 1.162 0.669 0.351 2.183
67 1.157 0.643 0.346 2.146
68 1.173 0.623 0.347 2.143
69 0.149 0.637 0.000 0.786
70 0.148 0.637 0.000 0.785
71 0.155 0.627 0.000 0.782
72 0.156 0.623 0.000 0.778
73 0.520 0.703 0.116 1.339
--------------------------------------------------
tot 29.45 21.42 462.37 513.25
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): 5927.509
User time (sec): 5063.258
System time (sec): 864.250
Elapsed time (sec): 5933.044
Maximum memory used (kb): 225784.
Average memory used (kb): N/A
Minor page faults: 213325
Major page faults: 0
Voluntary context switches: 3438