./iterations/neb1_max2_image02_iter12_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 2024.09.27 12:45:32
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 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 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 31 2.80 22 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 19 2.77 36 2.77 40 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 17 2.77 24 2.77 29 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 38 2.77 17 2.77 39 2.77 37 2.77 31 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.76 31 2.77 39 2.77 23 2.77 24 2.77 21 2.77
20 2.77 15 2.80 8 2.81 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.76 20 2.77 22 2.77 18 2.77 46 2.77 29 2.78
32 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 18 2.77 31 2.77 27 2.77 29 2.77 26 2.78
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.78 19 2.78 47 2.78
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77
33 2.78 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 26 2.77 17 2.77 30 2.77 27 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 29 2.77 17 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.76 48 2.77 26 2.77 46 2.77 29 2.77 28 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.76 37 2.77 39 2.77 43 2.77 34 2.77 35 2.78
42 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 47 2.78
43 2.78 53 2.79 55 2.80 51 2.80
35 0.078 0.329 0.158- 24 2.76 44 2.76 22 2.76 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 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 39 2.77 38 2.77 21 2.77 42 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 41 2.77 17 2.77 37 2.77 45 2.77 40 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 22 2.77 33 2.77 37 2.77 21 2.77 46 2.77 38 2.77
23 2.77 50 2.80 61 2.80 57 2.81
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 25 2.77 19 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.82
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 25 2.77 37 2.77 41 2.77 33 2.78
49 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.79 49 2.80
44 0.829 0.328 0.157- 46 2.76 24 2.76 35 2.76 29 2.76 48 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 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- 45 2.76 44 2.76 32 2.77 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 46 2.77 43 2.77 28 2.78
26 2.78 34 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 42 2.77 44 2.77 40 2.77 32 2.77 47 2.77 46 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.411 0.235- 66 2.73 33 2.76 52 2.77 50 2.78 42 2.78 53 2.79 60 2.79 51 2.80
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80
33 2.82
51 0.160 0.412 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.79 53 2.79 33 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 68 2.78 49 2.79 34 2.79 55 2.79 43 2.79
51 2.79 62 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.412 0.236- 58 2.75 59 2.76 64 2.77 44 2.78 52 2.78 49 2.79 42 2.80 62 2.80
41 2.80
61 0.411 0.913 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.665 0.235- 66 2.19 61 2.75 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79
60 2.80 49 2.81
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.542 0.400 0.322- 69 1.05 66 1.66
66 0.452 0.562 0.301- 69 0.97 65 1.66 62 2.19 49 2.73
67 0.250 0.503 0.328- 70 0.99 68 1.57
68 0.104 0.639 0.327- 70 0.98 67 1.57 53 2.78
69 0.447 0.495 0.322- 66 0.97 65 1.05
70 0.151 0.539 0.320- 68 0.98 67 0.99
71 0.606 0.370 0.376-
72 0.326 0.505 0.395-
73 0.472 0.426 0.406-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660854250 0.663104710 0.000666090
0.411077800 0.913065350 0.000494760
0.411051310 0.663151420 0.000644420
0.160832950 0.913157990 0.000817730
0.910872470 0.412947500 0.000716580
0.911223080 0.162757350 0.001015190
0.661136760 0.412927160 0.000750340
0.161131570 0.163079620 0.000772610
0.910861810 0.913060680 0.000953350
0.910602760 0.663199480 0.000542880
0.660870300 0.912955100 0.000721280
0.160816450 0.663136960 0.000495840
0.661117820 0.162673280 0.000883840
0.411225330 0.412791490 0.000637420
0.411088190 0.162849730 0.000931600
0.161034520 0.412823110 0.000642440
0.744470390 0.745923190 0.079771910
0.744894640 0.495629290 0.079717530
0.494608270 0.746234740 0.079614240
0.994534020 0.495864560 0.079459950
0.494727520 0.995806630 0.079934960
0.245034460 0.246209620 0.080043680
0.244695530 0.996473780 0.079613730
0.995232750 0.245751530 0.079937120
0.494812450 0.495769780 0.079463280
0.244375310 0.745998890 0.079457770
0.244701950 0.495673570 0.079366100
0.994533160 0.745755060 0.079620900
0.745004930 0.245441520 0.079833320
0.744430090 0.995840620 0.080033870
0.494653820 0.245835630 0.079928030
0.994833850 0.995543560 0.080207900
0.328547660 0.328788610 0.157669000
0.077851140 0.578564370 0.156715260
0.078236840 0.328602060 0.157614090
0.828060650 0.578288420 0.157304460
0.578068840 0.078847650 0.157891850
0.578027070 0.828930640 0.157685190
0.327952470 0.079288330 0.157780020
0.827793560 0.829486450 0.157482210
0.578923140 0.578625420 0.157011570
0.579343790 0.328265720 0.157155670
0.328301470 0.579110420 0.156534560
0.829423240 0.327566570 0.157465670
0.327051060 0.830899030 0.156854050
0.078094510 0.079050710 0.157877180
0.078064980 0.828993290 0.157643870
0.828473860 0.078615050 0.157943870
0.412038940 0.411015640 0.235239770
0.411644690 0.160837410 0.237122490
0.159604400 0.411608960 0.235933010
0.661980410 0.161309860 0.236950230
0.161119320 0.662750670 0.235102780
0.911037180 0.912097900 0.237168360
0.909573740 0.662793370 0.235555640
0.661261690 0.912055850 0.237072370
0.161271830 0.161376930 0.237129310
0.911072870 0.411694150 0.236803540
0.911667380 0.161482090 0.237267070
0.663428830 0.411525680 0.235939980
0.411357780 0.912681530 0.236883490
0.411985420 0.664833650 0.234530510
0.161448450 0.912627480 0.236947830
0.661591130 0.662271860 0.236818120
0.542123070 0.400193680 0.321905000
0.451950020 0.561740890 0.301468610
0.250328370 0.503063090 0.327913620
0.103812230 0.639476340 0.326860920
0.447474590 0.495408430 0.322349760
0.151118560 0.539377230 0.319848940
0.605582050 0.369974760 0.375956800
0.325997370 0.505002240 0.395097800
0.472139050 0.425764120 0.405596270
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66085425 0.66310471 0.00066609
0.41107780 0.91306535 0.00049476
0.41105131 0.66315142 0.00064442
0.16083295 0.91315799 0.00081773
0.91087247 0.41294750 0.00071658
0.91122308 0.16275735 0.00101519
0.66113676 0.41292716 0.00075034
0.16113157 0.16307962 0.00077261
0.91086181 0.91306068 0.00095335
0.91060276 0.66319948 0.00054288
0.66087030 0.91295510 0.00072128
0.16081645 0.66313696 0.00049584
0.66111782 0.16267328 0.00088384
0.41122533 0.41279149 0.00063742
0.41108819 0.16284973 0.00093160
0.16103452 0.41282311 0.00064244
0.74447039 0.74592319 0.07977191
0.74489464 0.49562929 0.07971753
0.49460827 0.74623474 0.07961424
0.99453402 0.49586456 0.07945995
0.49472752 0.99580663 0.07993496
0.24503446 0.24620962 0.08004368
0.24469553 0.99647378 0.07961373
0.99523275 0.24575153 0.07993712
0.49481245 0.49576978 0.07946328
0.24437531 0.74599889 0.07945777
0.24470195 0.49567357 0.07936610
0.99453316 0.74575506 0.07962090
0.74500493 0.24544152 0.07983332
0.74443009 0.99584062 0.08003387
0.49465382 0.24583563 0.07992803
0.99483385 0.99554356 0.08020790
0.32854766 0.32878861 0.15766900
0.07785114 0.57856437 0.15671526
0.07823684 0.32860206 0.15761409
0.82806065 0.57828842 0.15730446
0.57806884 0.07884765 0.15789185
0.57802707 0.82893064 0.15768519
0.32795247 0.07928833 0.15778002
0.82779356 0.82948645 0.15748221
0.57892314 0.57862542 0.15701157
0.57934379 0.32826572 0.15715567
0.32830147 0.57911042 0.15653456
0.82942324 0.32756657 0.15746567
0.32705106 0.83089903 0.15685405
0.07809451 0.07905071 0.15787718
0.07806498 0.82899329 0.15764387
0.82847386 0.07861505 0.15794387
0.41203894 0.41101564 0.23523977
0.41164469 0.16083741 0.23712249
0.15960440 0.41160896 0.23593301
0.66198041 0.16130986 0.23695023
0.16111932 0.66275067 0.23510278
0.91103718 0.91209790 0.23716836
0.90957374 0.66279337 0.23555564
0.66126169 0.91205585 0.23707237
0.16127183 0.16137693 0.23712931
0.91107287 0.41169415 0.23680354
0.91166738 0.16148209 0.23726707
0.66342883 0.41152568 0.23593998
0.41135778 0.91268153 0.23688349
0.41198542 0.66483365 0.23453051
0.16144845 0.91262748 0.23694783
0.66159113 0.66227186 0.23681812
0.54212307 0.40019368 0.32190500
0.45195002 0.56174089 0.30146861
0.25032837 0.50306309 0.32791362
0.10381223 0.63947634 0.32686092
0.44747459 0.49540843 0.32234976
0.15111856 0.53937723 0.31984894
0.60558205 0.36997476 0.37595680
0.32599737 0.50500224 0.39509780
0.47213905 0.42576412 0.40559627
position of ions in cartesian coordinates (Angst):
11.00271168 6.36682404 0.01935152
9.61910951 8.76683023 0.01437397
8.23343063 6.36727252 0.01872196
6.84518365 8.76771972 0.02375703
12.38790466 3.96493047 0.02081838
11.00487544 1.56272063 0.02949372
9.61899729 3.96473517 0.02179919
2.69047305 1.56581491 0.02244618
15.16013851 8.76678539 0.02769712
13.77217356 6.36773397 0.01577197
12.38792258 8.76577166 0.02095492
5.45902183 6.36713369 0.01440535
8.23151763 1.56191343 0.02567768
6.84750241 3.96343253 0.01851859
5.46044249 1.56360762 0.02706523
4.07383743 3.96373613 0.01866443
12.38885543 7.16200869 2.31756638
11.00606752 4.75880269 2.31598651
9.62038638 7.16500005 2.31298569
13.77509834 4.76106164 2.30850319
11.00519760 9.56127365 2.32230338
4.08152286 2.36399064 2.32546195
8.23681647 9.56767931 2.31297087
12.39635620 2.35959227 2.32236613
8.23421031 4.76015161 2.30859994
6.84477138 7.16273553 2.30843986
5.46072710 4.75922784 2.30577662
15.16034411 7.16039438 2.31317918
9.62038709 2.35661570 2.31935049
13.77381322 9.56160000 2.32517695
6.84695432 2.36039976 2.32210204
16.54836770 9.55874777 2.33023294
5.46519772 3.15687582 4.58066472
4.07036995 5.55510688 4.55295627
2.68899279 3.15508465 4.57906945
12.38633737 5.55245734 4.57007395
6.84607884 0.75705858 4.58713905
11.00366272 7.95900775 4.58113508
4.07550677 0.76128979 4.58389012
13.77587970 7.96434438 4.57523802
9.62604308 5.55569306 4.56156479
8.24285049 3.15185527 4.56575124
6.85011449 5.56034980 4.54770650
11.01158042 3.14514236 4.57475749
8.23202870 7.97790731 4.55698846
1.30403955 0.75900827 4.58671285
5.46098078 7.95960928 4.57993463
9.62100462 0.75482527 4.58865036
6.84667849 3.94638164 6.83428267
5.45545716 1.54428625 6.88898023
4.05125125 3.95207843 6.85442297
8.23352303 1.54882250 6.88397566
5.46023834 6.36342471 6.83030278
15.15674569 8.75754122 6.89031287
13.75851367 6.36383469 6.84345946
12.38727694 8.75713748 6.88752412
2.68258933 1.54946647 6.88917837
12.38317860 3.95289638 6.87971396
11.00273201 1.55047617 6.89318063
9.63664021 3.95127881 6.85462546
9.62008593 8.76314497 6.88203670
8.25311237 6.38342452 6.81367696
6.84906678 8.76262601 6.88390594
11.00626454 6.35882740 6.88013755
8.22891712 3.84247420 9.35211663
8.12470638 5.39357563 8.75839021
5.56407008 4.83017859 9.52668153
4.69586035 6.13995538 9.49609806
7.70737711 4.75668209 9.36503798
4.66544652 5.17885013 9.29238313
8.76496338 3.55232614 10.92245178
6.41375423 4.84879741 11.47854399
7.59475979 4.08798971 11.78354987
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4619 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4222419E+04 (-0.2538125E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14413.648432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635620
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403528.27760851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37549812
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00215478
eigenvalues EBANDS = 2473.19594003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.41918592 eV
energy without entropy = 4222.42134070 energy(sigma->0) = 4222.41990418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4325858E+04 (-0.3923608E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14413.648432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635620
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403528.27760851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37549812
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00111864
eigenvalues EBANDS = -1852.66351981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.43923778 eV
energy without entropy = -103.43811914 energy(sigma->0) = -103.43886490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3229510E+03 (-0.3014963E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14413.648432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635620
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403528.27760851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37549812
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01007083
eigenvalues EBANDS = -2175.62573977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.39026827 eV
energy without entropy = -426.40033909 energy(sigma->0) = -426.39362521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10728
total energy-change (2. order) :-0.8519664E+01 (-0.8419008E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14413.648432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635620
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403528.27760851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37549812
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01066810
eigenvalues EBANDS = -2184.14600108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.90993230 eV
energy without entropy = -434.92060040 energy(sigma->0) = -434.91348834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.2902161E+00 (-0.2895356E+00)
number of electron 674.0000009 magnetization 69.8673828
augmentation part 188.2889378 magnetization 53.6599621
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14413.648432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98473E+01 rms(broyden)= 0.98469E+01
rms(prec ) = 0.99253E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635620
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403528.27760851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37549812
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01067537
eigenvalues EBANDS = -2184.43622444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.20014840 eV
energy without entropy = -435.21082376 energy(sigma->0) = -435.20370685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9700
total energy-change (2. order) : 0.4535731E+02 (-0.1116385E+02)
number of electron 674.0000009 magnetization 67.3924907
augmentation part 199.6053870 magnetization 50.7362887
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.889056 electrons x Angstroem
Tr[quadrupol] -14400.588433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023124 eV
added-field ion interaction 10.128886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74154E+01 rms(broyden)= 0.74146E+01
rms(prec ) = 0.80437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8504
0.8504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.75805407
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -402686.74301581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83495468
PAW double counting = 51973.62793928 -50265.55917554
entropy T*S EENTRO = -0.00223863
eigenvalues EBANDS = -2905.37858466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.84283545 eV
energy without entropy = -389.84059682 energy(sigma->0) = -389.84208924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11390
total energy-change (2. order) :-0.4355804E+03 (-0.4439547E+02)
number of electron 674.0000008 magnetization 65.9695206
augmentation part 181.4992764 magnetization 46.1760913
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.820777 electrons x Angstroem
Tr[quadrupol] -14421.830596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.361057 eV
added-field ion interaction -77.708102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15047E+02 rms(broyden)= 0.15047E+02
rms(prec ) = 0.20472E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5647
0.9942 0.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1274.58313369
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403500.20171078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.78061252
PAW double counting = 55435.97845204 -53756.92091913
entropy T*S EENTRO = 0.00319111
eigenvalues EBANDS = -2401.26526286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -825.42327225 eV
energy without entropy = -825.42646336 energy(sigma->0) = -825.42433596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9926
total energy-change (2. order) : 0.3351426E+03 (-0.1056759E+02)
number of electron 674.0000009 magnetization 62.8745575
augmentation part 194.8819378 magnetization 51.8639007
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.296112 electrons x Angstroem
Tr[quadrupol] -14418.383845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049147 eV
added-field ion interaction 30.234912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89817E+01 rms(broyden)= 0.89814E+01
rms(prec ) = 0.10115E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6046
1.3413 0.3160 0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.83805838
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403333.45256028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.36763899
PAW double counting = 57226.65422801 -55570.91522741
entropy T*S EENTRO = 0.01442931
eigenvalues EBANDS = -2318.40650457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -490.28070641 eV
energy without entropy = -490.29513572 energy(sigma->0) = -490.28551618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10198
total energy-change (2. order) : 0.6898075E+02 (-0.6982447E+01)
number of electron 674.0000009 magnetization 59.7412587
augmentation part 199.9187130 magnetization 50.2351310
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.737100 electrons x Angstroem
Tr[quadrupol] -14395.815611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015895 eV
added-field ion interaction -21.593105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61003E+01 rms(broyden)= 0.61001E+01
rms(prec ) = 0.83696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7202
1.7430 0.6782 0.3404 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.04329215
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -402618.69493916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.10023310
PAW double counting = 60150.18373773 -58527.17680128
entropy T*S EENTRO = -0.01089116
eigenvalues EBANDS = -2885.36382303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.29996051 eV
energy without entropy = -421.28906935 energy(sigma->0) = -421.29633013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) : 0.5251394E+02 (-0.3568453E+01)
number of electron 674.0000009 magnetization 57.4115312
augmentation part 200.1771052 magnetization 41.6162685
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.583055 electrons x Angstroem
Tr[quadrupol] -14421.084665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.073316 eV
added-field ion interaction -55.821599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28363E+01 rms(broyden)= 0.28362E+01
rms(prec ) = 0.37484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7321
1.8984 0.6577 0.6577 0.3257 0.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.75737727
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403242.53803068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.23305045
PAW double counting = 61011.25840374 -59384.29646613
entropy T*S EENTRO = 0.01551301
eigenvalues EBANDS = -2183.83509698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.78601815 eV
energy without entropy = -368.80153116 energy(sigma->0) = -368.79118916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10394
total energy-change (2. order) :-0.1341005E+02 (-0.1607165E+01)
number of electron 674.0000009 magnetization 56.0618126
augmentation part 201.0322177 magnetization 39.9092606
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.394575 electrons x Angstroem
Tr[quadrupol] -14423.494949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004555 eV
added-field ion interaction 13.913476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38146E+01 rms(broyden)= 0.38137E+01
rms(prec ) = 0.51086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7262
2.1888 0.7129 0.5175 0.5175 0.2992 0.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.56121345
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403222.92252368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92369892
PAW double counting = 61676.28019449 -60054.87898589
entropy T*S EENTRO = -0.00283131
eigenvalues EBANDS = -2277.77606401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.19606687 eV
energy without entropy = -382.19323556 energy(sigma->0) = -382.19512310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9935
total energy-change (2. order) : 0.9763294E+01 (-0.4636630E+00)
number of electron 674.0000009 magnetization 54.9570824
augmentation part 201.1111718 magnetization 40.0785376
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.457291 electrons x Angstroem
Tr[quadrupol] -14418.296910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006118 eV
added-field ion interaction 16.124970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22391E+01 rms(broyden)= 0.22390E+01
rms(prec ) = 0.27256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6780
2.1033 0.5616 0.5616 0.1215 0.5793 0.5318 0.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.77114478
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403132.25303381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.32325725
PAW double counting = 62153.19352540 -60537.47348668
entropy T*S EENTRO = -0.01217278
eigenvalues EBANDS = -2354.60123828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.43277295 eV
energy without entropy = -372.42060017 energy(sigma->0) = -372.42871536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10107
total energy-change (2. order) : 0.1822563E+01 (-0.1492283E+00)
number of electron 674.0000009 magnetization 54.1755098
augmentation part 201.0491959 magnetization 38.9261549
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.461804 electrons x Angstroem
Tr[quadrupol] -14415.714829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006239 eV
added-field ion interaction 9.394827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16035E+01 rms(broyden)= 0.16035E+01
rms(prec ) = 0.18828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6391
2.0815 0.6372 0.6372 0.1215 0.5044 0.5044 0.3093 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.04088039
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403085.23177850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.03299563
PAW double counting = 61963.15949142 -60345.04954889
entropy T*S EENTRO = -0.01497535
eigenvalues EBANDS = -2395.16650582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.61020997 eV
energy without entropy = -370.59523462 energy(sigma->0) = -370.60521819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10162
total energy-change (2. order) :-0.1825776E+01 (-0.8882789E-01)
number of electron 674.0000009 magnetization 51.4850279
augmentation part 200.9752249 magnetization 35.5073150
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.475614 electrons x Angstroem
Tr[quadrupol] -14414.358766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006618 eV
added-field ion interaction 13.932942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12717E+01 rms(broyden)= 0.12717E+01
rms(prec ) = 0.14287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6791
2.1086 0.9404 0.9404 0.5793 0.4708 0.4708 0.2964 0.1215 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.57861659
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403059.88507644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.83401536
PAW double counting = 61913.44488266 -60294.46490264
entropy T*S EENTRO = -0.00677999
eigenvalues EBANDS = -2425.55597234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.43598564 eV
energy without entropy = -372.42920565 energy(sigma->0) = -372.43372565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11725
total energy-change (2. order) :-0.8408856E+01 (-0.2535389E+00)
number of electron 674.0000009 magnetization 48.9273088
augmentation part 201.0075829 magnetization 33.5063481
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.365823 electrons x Angstroem
Tr[quadrupol] -14410.585642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003915 eV
added-field ion interaction 21.631509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13939E+01 rms(broyden)= 0.13938E+01
rms(prec ) = 0.16869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7112
2.1123 1.0992 1.0992 0.7010 0.5441 0.5441 0.4145 0.1215 0.2837 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.27988617
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -402988.92754272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.89374373
PAW double counting = 62010.61943506 -60392.16582271
entropy T*S EENTRO = -0.01077013
eigenvalues EBANDS = -2506.15300220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.84484164 eV
energy without entropy = -380.83407152 energy(sigma->0) = -380.84125160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11527
total energy-change (2. order) :-0.6761975E+01 (-0.2322585E+00)
number of electron 674.0000009 magnetization 47.2337291
augmentation part 200.5288814 magnetization 32.0597403
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.218894 electrons x Angstroem
Tr[quadrupol] -14411.777226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001402 eV
added-field ion interaction 14.902697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14049E+01 rms(broyden)= 0.14049E+01
rms(prec ) = 0.17751E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7055
2.0683 1.1331 1.1331 0.9291 0.5840 0.5840 0.1215 0.3570 0.3570 0.3054
0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.55358760
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403048.98891157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.83995398
PAW double counting = 62008.74597172 -60388.53441438
entropy T*S EENTRO = -0.00780770
eigenvalues EBANDS = -2443.83442707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.60681625 eV
energy without entropy = -387.59900856 energy(sigma->0) = -387.60421369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10819
total energy-change (2. order) :-0.1294860E+01 (-0.1177251E+00)
number of electron 674.0000009 magnetization 44.9588887
augmentation part 200.2085449 magnetization 29.9273723
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.189158 electrons x Angstroem
Tr[quadrupol] -14413.567308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001047 eV
added-field ion interaction 6.670078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91167E+00 rms(broyden)= 0.91164E+00
rms(prec ) = 0.11191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7246
1.8746 1.8746 0.9471 0.9471 0.6278 0.6278 0.4805 0.4805 0.1215 0.2922
0.2356 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.32132410
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403112.23552500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.82959547
PAW double counting = 61949.30501484 -60327.58314037
entropy T*S EENTRO = -0.00777197
eigenvalues EBANDS = -2374.15040409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.90167586 eV
energy without entropy = -388.89390389 energy(sigma->0) = -388.89908520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10905
total energy-change (2. order) :-0.3434313E+01 (-0.9790117E-01)
number of electron 674.0000009 magnetization 43.5514705
augmentation part 200.1664586 magnetization 29.4283389
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.115040 electrons x Angstroem
Tr[quadrupol] -14414.483795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000387 eV
added-field ion interaction 5.429507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76118E+00 rms(broyden)= 0.76116E+00
rms(prec ) = 0.89759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7177
2.0408 2.0408 0.9509 0.6835 0.6835 0.7924 0.4926 0.4926 0.1215 0.3304
0.2855 0.2299 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.08141275
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403129.74261201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.29208194
PAW double counting = 61871.18899014 -60249.09180254
entropy T*S EENTRO = -0.00513693
eigenvalues EBANDS = -2356.67815323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.33598872 eV
energy without entropy = -392.33085179 energy(sigma->0) = -392.33427641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) :-0.1807446E+01 (-0.3105124E-01)
number of electron 674.0000009 magnetization 42.0149888
augmentation part 200.2609030 magnetization 28.4746543
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.125264 electrons x Angstroem
Tr[quadrupol] -14414.229990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000459 eV
added-field ion interaction 6.659531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70783E+00 rms(broyden)= 0.70782E+00
rms(prec ) = 0.83467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
2.0845 2.0845 0.8002 0.8002 0.8686 0.8686 0.5283 0.5283 0.1215 0.3615
0.3027 0.3027 0.2294 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.31136399
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403117.02494294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.79367458
PAW double counting = 61826.92270801 -60204.95985321
entropy T*S EENTRO = -0.01111263
eigenvalues EBANDS = -2370.79450407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.14343512 eV
energy without entropy = -394.13232248 energy(sigma->0) = -394.13973090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10591
total energy-change (2. order) :-0.1491267E+01 (-0.2413388E-01)
number of electron 674.0000009 magnetization 39.4786535
augmentation part 200.3309655 magnetization 26.5219332
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.151294 electrons x Angstroem
Tr[quadrupol] -14414.056195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000670 eV
added-field ion interaction 8.043340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70966E+00 rms(broyden)= 0.70966E+00
rms(prec ) = 0.83428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7401
2.2317 2.1485 1.0493 1.0493 0.7881 0.7881 0.5630 0.5630 0.4195 0.4195
0.1215 0.2910 0.2664 0.1860 0.2170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.69496295
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403108.74810719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.62692476
PAW double counting = 61792.29351694 -60170.41920035
entropy T*S EENTRO = -0.01398226
eigenvalues EBANDS = -2380.68804782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.63470182 eV
energy without entropy = -395.62071955 energy(sigma->0) = -395.63004106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11611
total energy-change (2. order) :-0.2055926E+01 (-0.5377372E-01)
number of electron 674.0000009 magnetization 35.5955635
augmentation part 200.3745919 magnetization 23.6247212
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.176236 electrons x Angstroem
Tr[quadrupol] -14414.157513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000909 eV
added-field ion interaction 8.317738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67769E+00 rms(broyden)= 0.67769E+00
rms(prec ) = 0.77826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8149
2.6078 2.6078 1.3536 1.3536 0.7078 0.7078 0.7235 0.5499 0.5499 0.5011
0.1215 0.3361 0.2915 0.2354 0.1859 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.96912171
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403109.20628835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.14497882
PAW double counting = 61728.52532415 -60106.47777462
entropy T*S EENTRO = -0.01593877
eigenvalues EBANDS = -2381.24928200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.69062790 eV
energy without entropy = -397.67468913 energy(sigma->0) = -397.68531497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12569
total energy-change (2. order) :-0.3481846E+01 (-0.1108553E+00)
number of electron 674.0000009 magnetization 31.4460292
augmentation part 200.3002447 magnetization 20.8890218
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.074260 electrons x Angstroem
Tr[quadrupol] -14415.226363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction 3.283240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64872E+00 rms(broyden)= 0.64871E+00
rms(prec ) = 0.74603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8785
3.8424 2.4339 1.5030 1.5030 0.7495 0.7495 0.7691 0.5446 0.5446 0.4711
0.4711 0.1215 0.2915 0.3142 0.2352 0.1860 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.93537137
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403136.28488890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.66392880
PAW double counting = 61629.32789940 -60006.44434546
entropy T*S EENTRO = -0.01415906
eigenvalues EBANDS = -2350.97551072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.17247341 eV
energy without entropy = -401.15831436 energy(sigma->0) = -401.16775373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12811
total energy-change (2. order) :-0.3456592E+01 (-0.1136046E+00)
number of electron 674.0000009 magnetization 30.8844997
augmentation part 199.7682803 magnetization 20.6932020
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.089875 electrons x Angstroem
Tr[quadrupol] -14417.108108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction -3.973646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76964E+00 rms(broyden)= 0.76792E+00
rms(prec ) = 0.86243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8508
4.0194 2.4812 1.5285 1.5285 0.7512 0.7512 0.7870 0.5443 0.5443 0.4732
0.4732 0.1215 0.3141 0.2916 0.2354 0.1860 0.2051 0.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.67841013
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403177.43726765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.14459978
PAW double counting = 61532.96673309 -59909.15336201
entropy T*S EENTRO = -0.01397464
eigenvalues EBANDS = -2304.43343499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.62906513 eV
energy without entropy = -404.61509049 energy(sigma->0) = -404.62440691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10552
total energy-change (2. order) :-0.3230100E+00 (-0.9584710E-02)
number of electron 674.0000009 magnetization 25.3448674
augmentation part 200.1048398 magnetization 16.4123745
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.074545 electrons x Angstroem
Tr[quadrupol] -14416.976737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction -3.295840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52877E+00 rms(broyden)= 0.52743E+00
rms(prec ) = 0.59307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9149
5.4840 2.3774 1.6269 1.6269 0.7823 0.7823 0.5493 0.5493 0.6994 0.6632
0.1215 0.3970 0.3970 0.2937 0.3056 0.2340 0.1860 0.2032 0.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.35629013
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403170.08209566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.94209935
PAW double counting = 61512.45775448 -59888.53274316
entropy T*S EENTRO = -0.01462375
eigenvalues EBANDS = -2312.69798763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.95207510 eV
energy without entropy = -404.93745135 energy(sigma->0) = -404.94720052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14088
total energy-change (2. order) :-0.3677180E+01 (-0.1350969E+00)
number of electron 674.0000009 magnetization 23.4525910
augmentation part 199.6153964 magnetization 15.9068855
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.276809 electrons x Angstroem
Tr[quadrupol] -14419.491363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002242 eV
added-field ion interaction -12.238531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72713E+00 rms(broyden)= 0.72590E+00
rms(prec ) = 0.79318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9041
5.8568 2.4240 1.6553 1.6553 0.7920 0.7920 0.6647 0.6647 0.5527 0.5527
0.4120 0.4120 0.1215 0.3266 0.2926 0.2333 0.1859 0.2013 0.1920 0.0943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.41151962
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403216.21988522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.05140651
PAW double counting = 61442.36644595 -59818.10489825
entropy T*S EENTRO = -0.02703067
eigenvalues EBANDS = -2258.72604415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.62925503 eV
energy without entropy = -408.60222437 energy(sigma->0) = -408.62024481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11565
total energy-change (2. order) :-0.9908086E+00 (-0.1631192E-01)
number of electron 674.0000009 magnetization 23.2786105
augmentation part 199.5919826 magnetization 16.6668427
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.331265 electrons x Angstroem
Tr[quadrupol] -14420.131062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003210 eV
added-field ion interaction -14.646169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71563E+00 rms(broyden)= 0.71557E+00
rms(prec ) = 0.77812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8656
5.8095 2.4095 1.6493 1.6493 0.7910 0.7910 0.6723 0.6723 0.5522 0.5522
0.4251 0.4251 0.3254 0.2923 0.1215 0.2333 0.1860 0.2083 0.2045 0.1091
0.0977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.00291357
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403222.70733974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.20563356
PAW double counting = 61410.44300095 -59786.08098448
entropy T*S EENTRO = -0.02854533
eigenvalues EBANDS = -2250.07397336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62006367 eV
energy without entropy = -409.59151834 energy(sigma->0) = -409.61054856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10829
total energy-change (2. order) :-0.1331261E+00 (-0.1063246E-02)
number of electron 674.0000009 magnetization 24.6445568
augmentation part 199.5921420 magnetization 18.1255708
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.336584 electrons x Angstroem
Tr[quadrupol] -14420.193778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003314 eV
added-field ion interaction -14.881319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71311E+00 rms(broyden)= 0.71311E+00
rms(prec ) = 0.77498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8661
5.7297 2.3573 1.6217 1.6217 0.8111 0.7925 0.7925 0.6857 0.6857 0.5521
0.5521 0.4798 0.4798 0.1215 0.3330 0.2919 0.2498 0.2364 0.1860 0.2040
0.1700 0.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.76765926
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403223.31872463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.07597828
PAW double counting = 61406.95907319 -59782.57978060
entropy T*S EENTRO = -0.02882377
eigenvalues EBANDS = -2249.24780269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.75318980 eV
energy without entropy = -409.72436603 energy(sigma->0) = -409.74358187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11353
total energy-change (2. order) : 0.4602293E+00 (-0.3975433E-02)
number of electron 674.0000009 magnetization 28.0138442
augmentation part 199.6177643 magnetization 20.6686187
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.311999 electrons x Angstroem
Tr[quadrupol] -14419.821579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002848 eV
added-field ion interaction -13.794373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70362E+00 rms(broyden)= 0.70362E+00
rms(prec ) = 0.76929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9192
5.6368 2.4666 2.2995 1.5856 1.5856 0.8006 0.8006 0.7350 0.7350 0.5487
0.5487 0.6299 0.4862 0.3983 0.1215 0.3191 0.2893 0.2678 0.2344 0.1860
0.2031 0.1625 0.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.85507159
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403220.78816298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.50640274
PAW double counting = 61432.56212127 -59808.34003355
entropy T*S EENTRO = -0.02780735
eigenvalues EBANDS = -2252.67978337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.29296049 eV
energy without entropy = -409.26515315 energy(sigma->0) = -409.28369138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13899
total energy-change (2. order) : 0.4329166E+00 (-0.1533957E-01)
number of electron 674.0000009 magnetization 27.3760163
augmentation part 199.2864306 magnetization 18.6774967
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.308181 electrons x Angstroem
Tr[quadrupol] -14419.478409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002779 eV
added-field ion interaction -13.625567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87534E+00 rms(broyden)= 0.87380E+00
rms(prec ) = 0.10227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8821
5.7319 2.3958 2.2866 1.5811 1.5811 0.8004 0.8004 0.7327 0.7327 0.6331
0.5486 0.5486 0.4875 0.3913 0.1215 0.3187 0.2888 0.2672 0.2343 0.1860
0.2031 0.1623 0.0373 0.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.02394648
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403223.74384633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.24715584
PAW double counting = 61470.81669936 -59846.77129223
entropy T*S EENTRO = -0.01415397
eigenvalues EBANDS = -2250.03778424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.86004394 eV
energy without entropy = -408.84588997 energy(sigma->0) = -408.85532595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10766
total energy-change (2. order) :-0.2376621E-01 (-0.2651400E-02)
number of electron 674.0000009 magnetization 28.9164999
augmentation part 199.2574768 magnetization 20.5276909
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.346506 electrons x Angstroem
Tr[quadrupol] -14419.914229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003513 eV
added-field ion interaction -15.320026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89171E+00 rms(broyden)= 0.89165E+00
rms(prec ) = 0.10388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9347
5.6298 3.6375 2.2412 1.6682 1.6682 0.8039 0.8039 0.7857 0.7857 0.5461
0.5461 0.4843 0.4843 0.5284 0.5284 0.3646 0.1215 0.3157 0.2868 0.2532
0.2339 0.1860 0.2029 0.1602 0.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.32875382
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403234.82813447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.49930586
PAW double counting = 61464.57825187 -59840.44223542
entropy T*S EENTRO = -0.01966056
eigenvalues EBANDS = -2237.61932242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.88381016 eV
energy without entropy = -408.86414960 energy(sigma->0) = -408.87725664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13877
total energy-change (2. order) : 0.8359796E+00 (-0.1320475E-01)
number of electron 674.0000009 magnetization 31.4018299
augmentation part 200.1021209 magnetization 22.6319246
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.166067 electrons x Angstroem
Tr[quadrupol] -14418.134194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000807 eV
added-field ion interaction -7.342317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46324E+00 rms(broyden)= 0.45772E+00
rms(prec ) = 0.46659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9555
5.6920 4.8318 2.1834 1.6341 1.6341 0.7922 0.7922 0.8119 0.8119 0.5369
0.5369 0.5414 0.5414 0.4480 0.4480 0.3796 0.3796 0.1215 0.3091 0.2896
0.2451 0.2337 0.1860 0.2029 0.1604 0.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.30916903
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403185.78452917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91872704
PAW double counting = 61497.25169658 -59873.40978144
entropy T*S EENTRO = -0.01142697
eigenvalues EBANDS = -2293.94091679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.04783057 eV
energy without entropy = -408.03640360 energy(sigma->0) = -408.04402158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14450
total energy-change (2. order) :-0.1305974E+01 (-0.1195168E-01)
number of electron 674.0000009 magnetization 31.5495901
augmentation part 200.1100443 magnetization 21.8797784
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.123053 electrons x Angstroem
Tr[quadrupol] -14417.819012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000443 eV
added-field ion interaction -5.440518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51359E+00 rms(broyden)= 0.51340E+00
rms(prec ) = 0.52057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9196
5.6965 4.8043 2.1829 1.6351 1.6351 0.7921 0.7921 0.8129 0.8129 0.5372
0.5372 0.5410 0.5410 0.4480 0.4480 0.3789 0.3789 0.3090 0.2896 0.1215
0.2451 0.2337 0.1860 0.2029 0.1604 0.0071 0.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.21133146
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403182.02969275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.88749847
PAW double counting = 61537.53472835 -59913.90169614
entropy T*S EENTRO = -0.01062316
eigenvalues EBANDS = -2299.66458175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35380436 eV
energy without entropy = -409.34318120 energy(sigma->0) = -409.35026330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10586
total energy-change (2. order) :-0.6493756E+00 (-0.8428915E-03)
number of electron 674.0000009 magnetization 23.4827423
augmentation part 200.1094323 magnetization 13.7730558
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.122509 electrons x Angstroem
Tr[quadrupol] -14417.803705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000439 eV
added-field ion interaction -5.416465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51732E+00 rms(broyden)= 0.51731E+00
rms(prec ) = 0.52449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9069
6.8184 2.0887 1.8385 1.8385 1.7308 1.7308 0.8892 0.8892 0.7710 0.7710
0.5409 0.5409 0.5831 0.5831 0.4432 0.4432 0.4631 0.3668 0.1215 0.3136
0.2880 0.2495 0.2338 0.1860 0.2027 0.2089 0.1602 0.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.23538866
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403182.18878453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.24818134
PAW double counting = 61538.77009949 -59915.13344292
entropy T*S EENTRO = -0.01066695
eigenvalues EBANDS = -2299.54318616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.00317992 eV
energy without entropy = -409.99251297 energy(sigma->0) = -409.99962427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16909
total energy-change (2. order) :-0.1433634E+01 (-0.5825530E-01)
number of electron 674.0000009 magnetization 15.1039412
augmentation part 200.0577145 magnetization 8.7302277
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.249012 electrons x Angstroem
Tr[quadrupol] -14420.077680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001814 eV
added-field ion interaction -9.523624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54614E+00 rms(broyden)= 0.54612E+00
rms(prec ) = 0.56483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0002
8.8276 2.1924 2.1924 2.0386 1.9026 1.9026 1.0103 1.0103 0.7630 0.7630
0.6259 0.6259 0.5424 0.5424 0.4305 0.4305 0.4841 0.3797 0.1215 0.3187
0.2986 0.2818 0.2477 0.2336 0.2029 0.1860 0.1900 0.1603 0.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.12685424
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403204.39857426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71699277
PAW double counting = 61480.83456058 -59857.17671202
entropy T*S EENTRO = -0.02933941
eigenvalues EBANDS = -2273.12982690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43681383 eV
energy without entropy = -411.40747443 energy(sigma->0) = -411.42703403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17004
total energy-change (2. order) :-0.9317261E+00 (-0.6027428E-01)
number of electron 674.0000009 magnetization 6.1319315
augmentation part 199.9980924 magnetization 3.5511276
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.376872 electrons x Angstroem
Tr[quadrupol] -14422.458722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004155 eV
added-field ion interaction -14.413704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65538E+00 rms(broyden)= 0.65536E+00
rms(prec ) = 0.71049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1003
12.0652 2.1900 2.1900 2.0789 2.0789 1.9835 1.0826 1.0826 0.7675 0.7675
0.6371 0.6371 0.5455 0.5455 0.4244 0.4244 0.4576 0.3985 0.1215 0.3232
0.3232 0.2899 0.2899 0.2455 0.2338 0.2029 0.1860 0.1603 0.1752 0.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.23443309
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403221.75575052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98410109
PAW double counting = 61417.85403760 -59794.07590874
entropy T*S EENTRO = -0.00312694
eigenvalues EBANDS = -2251.22555672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.36853997 eV
energy without entropy = -412.36541303 energy(sigma->0) = -412.36749766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16688
total energy-change (2. order) :-0.1104206E+01 (-0.3733586E-01)
number of electron 674.0000009 magnetization 4.2682176
augmentation part 200.0468677 magnetization 3.2810024
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.413940 electrons x Angstroem
Tr[quadrupol] -14423.089610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005013 eV
added-field ion interaction -25.711756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45514E+00 rms(broyden)= 0.45513E+00
rms(prec ) = 0.52883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1003
12.9381 2.1353 2.1353 2.1194 2.1194 1.9416 1.0648 1.0648 0.7654 0.7654
0.6586 0.6586 0.5466 0.5466 0.4220 0.4220 0.4817 0.3731 0.3318 0.3318
0.1215 0.3101 0.2898 0.2537 0.2537 0.2334 0.2029 0.1860 0.1602 0.1754
0.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.93552361
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403210.05005013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96042771
PAW double counting = 61354.85370245 -59731.13058385
entropy T*S EENTRO = 0.01182050
eigenvalues EBANDS = -2251.67281735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.47274591 eV
energy without entropy = -413.48456641 energy(sigma->0) = -413.47668607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13219
total energy-change (2. order) :-0.3206878E+00 (-0.3310248E-02)
number of electron 674.0000009 magnetization 4.5365720
augmentation part 200.0645076 magnetization 3.9242956
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.452333 electrons x Angstroem
Tr[quadrupol] -14423.161369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005986 eV
added-field ion interaction -32.145328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39803E+00 rms(broyden)= 0.39802E+00
rms(prec ) = 0.45559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1148
13.6694 2.1354 2.1354 2.1411 2.1411 1.9208 1.0268 1.0268 0.7481 0.7481
0.6284 0.6284 0.6446 0.6446 0.5345 0.5345 0.5090 0.4227 0.4227 0.3813
0.1215 0.3405 0.3166 0.2861 0.2623 0.2448 0.2338 0.2029 0.1860 0.1602
0.1745 0.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.50097831
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403211.07087872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.50786212
PAW double counting = 61355.34464590 -59731.88952519
entropy T*S EENTRO = 0.00438626
eigenvalues EBANDS = -2243.81013357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.79343371 eV
energy without entropy = -413.79781997 energy(sigma->0) = -413.79489580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13027
total energy-change (2. order) :-0.2993323E+00 (-0.2937773E-02)
number of electron 674.0000009 magnetization 4.9285858
augmentation part 200.0614213 magnetization 4.3039784
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.498745 electrons x Angstroem
Tr[quadrupol] -14423.147770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007277 eV
added-field ion interaction -38.419768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38586E+00 rms(broyden)= 0.38586E+00
rms(prec ) = 0.44142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1806
15.8699 2.2156 2.2156 2.1390 2.1390 1.8090 1.1188 1.1188 0.9177 0.9177
0.7903 0.7903 0.5440 0.5440 0.6147 0.5474 0.5474 0.4230 0.4230 0.4159
0.3640 0.3177 0.1215 0.2872 0.2694 0.2469 0.2337 0.1000 0.2029 0.1860
0.1948 0.1602 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.22524733
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403215.14063766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.10879329
PAW double counting = 61367.24214273 -59743.99962346
entropy T*S EENTRO = 0.00440578
eigenvalues EBANDS = -2233.15232521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09276605 eV
energy without entropy = -414.09717183 energy(sigma->0) = -414.09423464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14620
total energy-change (2. order) :-0.3005440E+00 (-0.6043422E-02)
number of electron 674.0000009 magnetization 4.7319815
augmentation part 200.0698578 magnetization 4.0699151
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.564947 electrons x Angstroem
Tr[quadrupol] -14423.166521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009337 eV
added-field ion interaction -45.205063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35630E+00 rms(broyden)= 0.35629E+00
rms(prec ) = 0.41124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2173
17.6736 2.2408 2.2408 2.1085 2.1085 1.5418 1.3649 1.3649 0.9924 0.9924
0.7756 0.7756 0.5457 0.5457 0.6362 0.4228 0.4228 0.4984 0.4984 0.4874
0.3806 0.1215 0.3319 0.2990 0.2863 0.2597 0.2468 0.2338 0.2029 0.1860
0.1000 0.1603 0.1742 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.43789174
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403216.18763259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.65760142
PAW double counting = 61379.96575101 -59757.05040456
entropy T*S EENTRO = 0.00531133
eigenvalues EBANDS = -2224.84105957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.39331006 eV
energy without entropy = -414.39862140 energy(sigma->0) = -414.39508051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12904
total energy-change (2. order) :-0.1692368E+00 (-0.2390538E-02)
number of electron 674.0000009 magnetization 3.7989436
augmentation part 200.0931349 magnetization 3.1410340
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.584606 electrons x Angstroem
Tr[quadrupol] -14422.941334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009999 eV
added-field ion interaction -46.778145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27922E+00 rms(broyden)= 0.27922E+00
rms(prec ) = 0.31191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
19.7086 2.0878 2.0878 2.2494 2.2494 1.5056 1.5056 1.5377 1.0413 1.0413
0.7701 0.7701 0.6961 0.5478 0.5478 0.4226 0.4226 0.5228 0.5228 0.4762
0.4762 0.3546 0.1215 0.3244 0.3021 0.2853 0.2509 0.2338 0.2414 0.2029
0.1860 0.1000 0.1602 0.1752 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.86414938
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403206.02767642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30560362
PAW double counting = 61392.50038747 -59769.94231087
entropy T*S EENTRO = 0.00542598
eigenvalues EBANDS = -2232.88735720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.56254689 eV
energy without entropy = -414.56797287 energy(sigma->0) = -414.56435555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11675
total energy-change (2. order) :-0.2085043E+00 (-0.1266214E-02)
number of electron 674.0000009 magnetization 3.0309932
augmentation part 200.1101023 magnetization 2.5204672
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.578312 electrons x Angstroem
Tr[quadrupol] -14422.792155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009784 eV
added-field ion interaction -44.549015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22838E+00 rms(broyden)= 0.22838E+00
rms(prec ) = 0.25175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
20.7748 2.3185 2.3185 2.0039 2.0039 1.6377 1.5761 1.5761 1.0794 1.0794
0.7718 0.7718 0.6665 0.5490 0.5490 0.4224 0.4224 0.5451 0.5451 0.5118
0.5118 0.3686 0.3686 0.1215 0.3171 0.2881 0.2746 0.2337 0.2484 0.2426
0.2029 0.1860 0.1000 0.1602 0.1747 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.09349355
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403192.09921245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95800603
PAW double counting = 61389.99085024 -59767.63366876
entropy T*S EENTRO = 0.00346115
eigenvalues EBANDS = -2248.70321209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77105119 eV
energy without entropy = -414.77451234 energy(sigma->0) = -414.77220491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10721
total energy-change (2. order) :-0.1346235E+00 (-0.6563916E-03)
number of electron 674.0000009 magnetization 2.7460392
augmentation part 200.1166581 magnetization 2.3735997
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.567887 electrons x Angstroem
Tr[quadrupol] -14422.719929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009435 eV
added-field ion interaction -42.051612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20641E+00 rms(broyden)= 0.20640E+00
rms(prec ) = 0.23529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
21.0553 2.3350 2.3350 1.9680 1.9680 1.6920 1.6920 1.6187 1.0942 1.0942
0.7776 0.7776 0.6133 0.6133 0.5458 0.5458 0.5694 0.5550 0.5550 0.4224
0.4224 0.3964 0.3964 0.1215 0.3208 0.2896 0.2744 0.2744 0.2487 0.2337
0.2321 0.2029 0.1860 0.1000 0.1602 0.1750 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.59124551
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403181.32558015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73820739
PAW double counting = 61384.28721254 -59762.01503736
entropy T*S EENTRO = 0.00206861
eigenvalues EBANDS = -2261.80302242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90567472 eV
energy without entropy = -414.90774333 energy(sigma->0) = -414.90636426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10485
total energy-change (2. order) :-0.4328421E-01 (-0.3940428E-03)
number of electron 674.0000009 magnetization 2.3231610
augmentation part 200.1210283 magnetization 2.0020703
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.558346 electrons x Angstroem
Tr[quadrupol] -14422.597141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009120 eV
added-field ion interaction -39.679162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18712E+00 rms(broyden)= 0.18712E+00
rms(prec ) = 0.21488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
21.2751 2.5078 2.5078 1.9401 1.9401 1.6850 1.6850 1.6162 1.0968 1.0968
0.7989 0.7989 0.7483 0.7483 0.5453 0.5453 0.5572 0.5572 0.4226 0.4226
0.5325 0.4206 0.4206 0.1215 0.3298 0.3123 0.3003 0.2854 0.2489 0.2338
0.2400 0.1000 0.2029 0.1860 0.1602 0.1816 0.1742 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.96401055
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403172.78145122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62514740
PAW double counting = 61385.93435191 -59763.75980619
entropy T*S EENTRO = 0.00096032
eigenvalues EBANDS = -2272.55140285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94895893 eV
energy without entropy = -414.94991925 energy(sigma->0) = -414.94927903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11506
total energy-change (2. order) :-0.5818761E-01 (-0.7924232E-03)
number of electron 674.0000009 magnetization 1.4464294
augmentation part 200.1310224 magnetization 1.2078280
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.539357 electrons x Angstroem
Tr[quadrupol] -14422.207211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008511 eV
added-field ion interaction -36.720505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14649E+00 rms(broyden)= 0.14649E+00
rms(prec ) = 0.16809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2909
21.9333 2.8011 2.8011 1.9455 1.9455 2.0536 1.5035 1.5035 1.0976 1.0976
0.9648 0.9648 0.7754 0.7754 0.5467 0.5467 0.6217 0.5529 0.5529 0.4226
0.4226 0.4708 0.4708 0.3474 0.3474 0.1215 0.3125 0.2874 0.2762 0.2470
0.2337 0.2414 0.1000 0.2029 0.1860 0.1602 0.1746 0.1707 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.92327738
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403156.03909802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43688672
PAW double counting = 61389.75896352 -59767.75733092
entropy T*S EENTRO = -0.00011481
eigenvalues EBANDS = -2291.94896158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.00714654 eV
energy without entropy = -415.00703173 energy(sigma->0) = -415.00710827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12445
total energy-change (2. order) :-0.9712911E-01 (-0.1333652E-02)
number of electron 674.0000009 magnetization 0.7784451
augmentation part 200.1510960 magnetization 0.7112769
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.511532 electrons x Angstroem
Tr[quadrupol] -14421.581201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007655 eV
added-field ion interaction -31.773646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10857E+00 rms(broyden)= 0.10857E+00
rms(prec ) = 0.12452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
22.3247 3.1535 3.1535 2.2405 1.9618 1.9618 1.5608 1.5608 1.1187 1.1187
1.0044 1.0044 0.7752 0.7752 0.6924 0.5469 0.5469 0.4225 0.4225 0.5423
0.5423 0.5372 0.5372 0.3668 0.3668 0.1215 0.3189 0.3005 0.2851 0.2778
0.2476 0.2338 0.2398 0.1000 0.2029 0.1860 0.1602 0.1749 0.1651 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.87099172
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403129.27218035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17923566
PAW double counting = 61387.05647870 -59765.18293714
entropy T*S EENTRO = -0.00108553
eigenvalues EBANDS = -2323.37400985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10427565 eV
energy without entropy = -415.10319012 energy(sigma->0) = -415.10391380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12923
total energy-change (2. order) :-0.1248808E+00 (-0.1912868E-02)
number of electron 674.0000009 magnetization 0.7429859
augmentation part 200.1699072 magnetization 0.7885350
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.455421 electrons x Angstroem
Tr[quadrupol] -14420.447862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006068 eV
added-field ion interaction -26.929533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72834E-01 rms(broyden)= 0.72832E-01
rms(prec ) = 0.86078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
22.3451 3.4771 3.4771 1.9627 1.9627 2.0832 1.5871 1.5871 1.4926 0.9968
0.9968 0.9247 0.9247 0.7788 0.7788 0.6691 0.5468 0.5468 0.5519 0.5519
0.4225 0.4225 0.4722 0.4722 0.3618 0.1215 0.3418 0.3156 0.2993 0.2854
0.2719 0.2474 0.2337 0.2400 0.1000 0.2029 0.1860 0.1602 0.1748 0.1693
0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.71669176
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403093.91688797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87465246
PAW double counting = 61394.88729293 -59773.17842936
entropy T*S EENTRO = -0.00153720
eigenvalues EBANDS = -2363.23017028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22915649 eV
energy without entropy = -415.22761930 energy(sigma->0) = -415.22864409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12582
total energy-change (2. order) :-0.1470532E+00 (-0.1581575E-02)
number of electron 674.0000009 magnetization 0.6657223
augmentation part 200.1863802 magnetization 0.6813177
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.399635 electrons x Angstroem
Tr[quadrupol] -14419.266677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004672 eV
added-field ion interaction -22.438486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56358E-01 rms(broyden)= 0.56355E-01
rms(prec ) = 0.61908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
22.6411 4.9823 1.9638 1.9638 2.2491 2.2491 2.1180 1.5475 1.5475 1.1027
1.1027 0.9871 0.9871 0.7791 0.7791 0.6966 0.5467 0.5467 0.4226 0.4226
0.5519 0.5519 0.5197 0.5197 0.3690 0.3652 0.1215 0.3160 0.3021 0.2890
0.2890 0.2607 0.2473 0.2337 0.2401 0.1000 0.2029 0.1860 0.1602 0.1748
0.1650 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.20913430
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403062.63613965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59313203
PAW double counting = 61411.51276569 -59789.97298123
entropy T*S EENTRO = -0.00216049
eigenvalues EBANDS = -2398.69919148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37620968 eV
energy without entropy = -415.37404919 energy(sigma->0) = -415.37548951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12261
total energy-change (2. order) :-0.1687186E+00 (-0.1275181E-02)
number of electron 674.0000009 magnetization 0.4248060
augmentation part 200.2058818 magnetization 0.3979421
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.344886 electrons x Angstroem
Tr[quadrupol] -14418.009882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003480 eV
added-field ion interaction -18.335461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64147E-01 rms(broyden)= 0.64145E-01
rms(prec ) = 0.69093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3493
23.0071 5.7856 2.4786 2.4786 1.9644 1.9644 1.8972 1.4106 1.4106 1.2971
1.2971 0.9822 0.9822 0.7776 0.7776 0.7249 0.5468 0.5468 0.4226 0.4226
0.5458 0.5458 0.5606 0.5606 0.4351 0.3901 0.1215 0.3360 0.3360 0.3144
0.1000 0.2881 0.2776 0.2560 0.2473 0.2337 0.2399 0.2029 0.1860 0.1602
0.1748 0.1650 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.31335175
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403031.75930444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34539169
PAW double counting = 61422.47674567 -59800.99665644
entropy T*S EENTRO = -0.00208277
eigenvalues EBANDS = -2433.54160490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54492828 eV
energy without entropy = -415.54284551 energy(sigma->0) = -415.54423403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11027
total energy-change (2. order) :-0.7125566E-01 (-0.3380599E-03)
number of electron 674.0000009 magnetization 0.0338053
augmentation part 200.2136678 magnetization 0.0233526
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.324631 electrons x Angstroem
Tr[quadrupol] -14417.546210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003083 eV
added-field ion interaction -16.290006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58797E-01 rms(broyden)= 0.58796E-01
rms(prec ) = 0.63832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
23.4396 7.2708 2.6553 2.6553 1.9646 1.9646 2.1267 1.4660 1.4660 1.3527
1.3527 0.9890 0.9890 0.7779 0.7779 0.7124 0.6659 0.6659 0.5467 0.5467
0.4226 0.4226 0.5435 0.5435 0.4519 0.4179 0.1215 0.3522 0.3522 0.3149
0.1000 0.2987 0.2856 0.2771 0.2337 0.2484 0.2463 0.2403 0.2029 0.1860
0.1602 0.1748 0.1650 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.35920337
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403020.77582955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27204580
PAW double counting = 61421.97529558 -59800.45825328
entropy T*S EENTRO = -0.00189147
eigenvalues EBANDS = -2446.60598555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61618394 eV
energy without entropy = -415.61429247 energy(sigma->0) = -415.61555345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11753
total energy-change (2. order) :-0.1081306E+00 (-0.6803458E-03)
number of electron 674.0000009 magnetization -0.1277504
augmentation part 200.2161080 magnetization -0.0996674
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.300588 electrons x Angstroem
Tr[quadrupol] -14416.927537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002643 eV
added-field ion interaction -13.289842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57917E-01 rms(broyden)= 0.57917E-01
rms(prec ) = 0.63038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
23.7853 5.3821 2.8549 1.8484 1.8484 1.8384 1.8384 1.5870 1.5870 0.9709
0.9709 0.8888 0.8137 0.8137 0.3745 0.3745 0.5953 0.5953 0.4971 0.4971
0.5451 0.5451 0.0986 0.3598 0.3598 0.3131 0.3017 0.2380 0.2380 0.1602
0.1651 0.1690 0.1748 0.1861 0.2046 0.2747 0.2374 0.2374 0.2439 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.35980753
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403007.36333484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14650999
PAW double counting = 61424.25491963 -59802.74214536
entropy T*S EENTRO = -0.00174175
eigenvalues EBANDS = -2462.99756093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72431458 eV
energy without entropy = -415.72257282 energy(sigma->0) = -415.72373399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12343
total energy-change (2. order) : 0.9882765E-02 (-0.7317276E-03)
number of electron 674.0000009 magnetization 0.0760907
augmentation part 200.1994211 magnetization 0.1332092
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.346451 electrons x Angstroem
Tr[quadrupol] -14417.561750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003511 eV
added-field ion interaction -14.283888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42168E-01 rms(broyden)= 0.42165E-01
rms(prec ) = 0.46464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3807
23.5753 6.2356 2.8752 1.8539 1.8539 1.9686 1.7253 1.7253 1.2477 1.2477
0.9968 0.9968 0.8370 0.8370 0.6088 0.6088 0.3554 0.3554 0.5073 0.5073
0.5384 0.5384 0.1001 0.3904 0.3733 0.3330 0.3131 0.3002 0.2529 0.2529
0.1602 0.1651 0.1690 0.1748 0.1861 0.2045 0.2733 0.2364 0.2364 0.2435
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.36489296
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403026.71747510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26378854
PAW double counting = 61413.99058823 -59792.30968730
entropy T*S EENTRO = -0.00111290
eigenvalues EBANDS = -2442.92465740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71443181 eV
energy without entropy = -415.71331892 energy(sigma->0) = -415.71406085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11082
total energy-change (2. order) :-0.3985151E-01 (-0.2167927E-03)
number of electron 674.0000009 magnetization 0.0381493
augmentation part 200.1890626 magnetization 0.0435298
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.350608 electrons x Angstroem
Tr[quadrupol] -14417.532901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003596 eV
added-field ion interaction -12.363135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32843E-01 rms(broyden)= 0.32843E-01
rms(prec ) = 0.37683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4030
23.5817 7.4393 2.9279 1.8511 1.8511 2.0211 2.0211 1.5617 1.5617 1.0300
1.0300 0.9844 0.9428 0.9428 0.6427 0.6427 0.3731 0.3731 0.5240 0.5240
0.5486 0.5486 0.5061 0.0997 0.3678 0.3474 0.3264 0.1600 0.1651 0.1697
0.1748 0.1856 0.1856 0.1998 0.3137 0.2831 0.2831 0.2732 0.2308 0.2406
0.2458 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.28556103
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403026.89467357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22099627
PAW double counting = 61417.69202909 -59796.02209402
entropy T*S EENTRO = -0.00132657
eigenvalues EBANDS = -2444.65400671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75428332 eV
energy without entropy = -415.75295675 energy(sigma->0) = -415.75384113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10958
total energy-change (2. order) :-0.2626065E-01 (-0.1517394E-03)
number of electron 674.0000009 magnetization -0.1112236
augmentation part 200.1799895 magnetization -0.1018101
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.368559 electrons x Angstroem
Tr[quadrupol] -14416.831637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003974 eV
added-field ion interaction -27.291474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25536E-01 rms(broyden)= 0.25535E-01
rms(prec ) = 0.28694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4075
23.7346 8.0828 2.9365 1.8551 1.8551 2.1765 2.1765 1.5422 1.5422 1.0112
1.0112 1.0332 0.9769 0.9769 0.3725 0.3725 0.6409 0.6409 0.5069 0.5069
0.5578 0.5578 0.5047 0.5047 0.0994 0.3553 0.3553 0.3137 0.3072 0.2883
0.1599 0.1652 0.1694 0.1748 0.1862 0.2196 0.2196 0.2073 0.2698 0.2352
0.2352 0.2400 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.35684460
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403028.85166994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18694530
PAW double counting = 61417.31344412 -59795.64826330
entropy T*S EENTRO = -0.00155208
eigenvalues EBANDS = -2427.75552383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78054397 eV
energy without entropy = -415.77899189 energy(sigma->0) = -415.78002661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10931
total energy-change (2. order) :-0.2144178E-01 (-0.9330646E-04)
number of electron 674.0000009 magnetization -0.0877818
augmentation part 200.1785740 magnetization -0.0479972
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.384358 electrons x Angstroem
Tr[quadrupol] -14416.526105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004322 eV
added-field ion interaction -35.342127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21735E-01 rms(broyden)= 0.21734E-01
rms(prec ) = 0.24487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4318
23.7960 9.1055 2.9184 2.2926 2.2926 1.8319 1.8319 1.8432 1.4454 1.4454
0.9914 0.9914 0.9437 0.9437 0.3679 0.3679 0.6652 0.6652 0.6159 0.6159
0.5228 0.5228 0.5751 0.5751 0.0990 0.3785 0.3639 0.3482 0.3150 0.3003
0.2760 0.2519 0.2519 0.1599 0.1652 0.1694 0.1748 0.1861 0.2100 0.2100
0.2299 0.2556 0.2456 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.30584388
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403030.87356921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15766379
PAW double counting = 61414.33541576 -59792.67245529
entropy T*S EENTRO = -0.00152629
eigenvalues EBANDS = -2417.67258955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80198575 eV
energy without entropy = -415.80045945 energy(sigma->0) = -415.80147698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11905
total energy-change (2. order) :-0.4565150E-01 (-0.1443836E-03)
number of electron 674.0000009 magnetization -0.0268803
augmentation part 200.1753302 magnetization 0.0061034
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.405347 electrons x Angstroem
Tr[quadrupol] -14416.435615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004807 eV
added-field ion interaction -39.690874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15643E-01 rms(broyden)= 0.15641E-01
rms(prec ) = 0.18009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
14.4313 5.3241 2.5600 2.5600 2.3839 1.9443 1.9443 1.1062 0.9352 0.9352
0.8349 0.8349 0.7957 0.7957 0.7278 0.7278 0.4358 0.4358 0.5314 0.5035
0.4452 0.0914 0.3796 0.3796 0.1615 0.1649 0.1722 0.1722 0.1746 0.2014
0.3324 0.3243 0.3203 0.3030 0.2737 0.2651 0.2281 0.2462 0.2414 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.95661144
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403034.22321658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10801208
PAW double counting = 61412.14920602 -59790.48359649
entropy T*S EENTRO = -0.00157836
eigenvalues EBANDS = -2409.97230652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84763724 eV
energy without entropy = -415.84605889 energy(sigma->0) = -415.84711112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11267
total energy-change (2. order) :-0.2584983E-01 (-0.7398963E-04)
number of electron 674.0000009 magnetization 0.0185273
augmentation part 200.1681197 magnetization 0.0391195
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.422463 electrons x Angstroem
Tr[quadrupol] -14416.667350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005221 eV
added-field ion interaction -38.845923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11667E-01 rms(broyden)= 0.11666E-01
rms(prec ) = 0.13704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
14.7713 5.6580 2.7600 2.4092 2.4092 1.9457 1.9457 1.7903 1.0165 1.0165
0.8204 0.8204 0.7366 0.7366 0.7648 0.7648 0.4338 0.4338 0.5311 0.4692
0.0915 0.4485 0.3803 0.3803 0.3667 0.1624 0.1624 0.1642 0.1666 0.1747
0.2020 0.3297 0.3041 0.3041 0.2841 0.2788 0.2277 0.2657 0.2462 0.2407
0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.80114836
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403039.29334823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08915244
PAW double counting = 61410.58186550 -59788.90038311
entropy T*S EENTRO = -0.00162160
eigenvalues EBANDS = -2405.76953160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87348707 eV
energy without entropy = -415.87186548 energy(sigma->0) = -415.87294654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10939
total energy-change (2. order) :-0.3510034E-01 (-0.3546770E-04)
number of electron 674.0000009 magnetization 0.0164945
augmentation part 200.1684789 magnetization 0.0190957
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.430497 electrons x Angstroem
Tr[quadrupol] -14416.881188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005422 eV
added-field ion interaction -35.731299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96324E-02 rms(broyden)= 0.96321E-02
rms(prec ) = 0.11495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
14.8059 6.1951 2.9451 2.4480 2.4480 1.9603 1.9603 2.0352 1.0317 1.0317
0.8299 0.8299 0.7294 0.7294 0.7948 0.7029 0.7029 0.4378 0.4378 0.5244
0.4797 0.0909 0.4315 0.4178 0.3680 0.3680 0.1614 0.1712 0.1712 0.1742
0.1648 0.2016 0.3312 0.3059 0.3059 0.2252 0.2744 0.2679 0.2679 0.2462
0.2393 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.91557212
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403040.97995156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06154761
PAW double counting = 61409.96779012 -59788.27872464
entropy T*S EENTRO = -0.00164644
eigenvalues EBANDS = -2407.21240579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90858742 eV
energy without entropy = -415.90694098 energy(sigma->0) = -415.90803860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9737
total energy-change (2. order) :-0.1341046E-01 (-0.1399722E-04)
number of electron 674.0000009 magnetization 0.0073682
augmentation part 200.1687681 magnetization 0.0077689
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.437351 electrons x Angstroem
Tr[quadrupol] -14417.050961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005596 eV
added-field ion interaction -33.690363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97065E-02 rms(broyden)= 0.97063E-02
rms(prec ) = 0.11424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
14.9374 6.5878 3.0041 2.5058 2.5058 1.9541 1.9541 2.1939 1.1458 0.9985
0.9985 0.7471 0.7471 0.8182 0.8182 0.7373 0.7373 0.4303 0.4303 0.5178
0.5178 0.4493 0.0905 0.3929 0.3929 0.3506 0.3506 0.1616 0.1649 0.1702
0.1702 0.1746 0.2017 0.3338 0.3157 0.2992 0.2246 0.2745 0.2640 0.2640
0.2462 0.2399 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.95633405
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403042.43276273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.05050965
PAW double counting = 61409.15670300 -59787.46591726
entropy T*S EENTRO = -0.00162285
eigenvalues EBANDS = -2407.80447289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92199788 eV
energy without entropy = -415.92037503 energy(sigma->0) = -415.92145693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9840
total energy-change (2. order) :-0.6669911E-02 (-0.1291806E-04)
number of electron 674.0000009 magnetization -0.0013716
augmentation part 200.1684631 magnetization -0.0013040
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.445859 electrons x Angstroem
Tr[quadrupol] -14417.172585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005816 eV
added-field ion interaction -33.015483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92721E-02 rms(broyden)= 0.92719E-02
rms(prec ) = 0.11052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
15.3194 6.7178 3.4003 2.5089 2.5089 1.9621 1.9621 2.2889 1.3538 1.0239
1.0239 0.8495 0.8495 0.7544 0.7544 0.7372 0.7372 0.6370 0.4220 0.4220
0.5586 0.4712 0.0931 0.4008 0.4008 0.3674 0.3674 0.1746 0.1625 0.1664
0.1664 0.1640 0.3323 0.2017 0.3104 0.2220 0.3006 0.2905 0.2691 0.2691
0.2558 0.2461 0.2383 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.63099356
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403044.29762795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04387971
PAW double counting = 61408.39065702 -59786.69923700
entropy T*S EENTRO = -0.00163501
eigenvalues EBANDS = -2406.61492928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92866779 eV
energy without entropy = -415.92703278 energy(sigma->0) = -415.92812278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8976
total energy-change (2. order) :-0.2136279E-02 (-0.6712608E-05)
number of electron 674.0000009 magnetization 0.0236989
augmentation part 200.1677249 magnetization 0.0248335
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.452345 electrons x Angstroem
Tr[quadrupol] -14417.306868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005986 eV
added-field ion interaction -32.146160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74466E-02 rms(broyden)= 0.74463E-02
rms(prec ) = 0.88227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1786
13.3577 7.1400 1.8608 1.8608 2.7465 2.2070 2.0537 2.0537 1.7086 0.7547
0.7547 0.9240 0.8621 0.6644 0.6644 0.6493 0.4140 0.4140 0.5352 0.4584
0.0973 0.3940 0.3843 0.3406 0.3406 0.3380 0.1607 0.1607 0.1648 0.1689
0.1745 0.2914 0.2973 0.2744 0.2271 0.2673 0.2483 0.2483 0.2408 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.50014666
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403046.20374557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04138980
PAW double counting = 61407.97430633 -59786.28424817
entropy T*S EENTRO = -0.00163875
eigenvalues EBANDS = -2405.57624554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93080407 eV
energy without entropy = -415.92916532 energy(sigma->0) = -415.93025782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8482
total energy-change (2. order) :-0.9132393E-03 (-0.4888934E-05)
number of electron 674.0000009 magnetization 0.0061916
augmentation part 200.1661231 magnetization 0.0004975
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.456936 electrons x Angstroem
Tr[quadrupol] -14417.351114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006108 eV
added-field ion interaction -32.472414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64776E-02 rms(broyden)= 0.64774E-02
rms(prec ) = 0.77194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1885
13.3560 7.7197 1.9376 1.9376 2.8851 2.0420 2.0420 2.1998 1.9059 0.9286
0.9286 0.7675 0.7675 0.6600 0.6600 0.6226 0.6226 0.4095 0.4095 0.5063
0.0959 0.4224 0.3793 0.3793 0.3433 0.3433 0.1584 0.1584 0.1648 0.1689
0.1744 0.3225 0.2990 0.2274 0.2742 0.2702 0.2593 0.2523 0.2466 0.2387
0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.17377008
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403047.74470601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04259861
PAW double counting = 61408.12984762 -59786.43771020
entropy T*S EENTRO = -0.00166404
eigenvalues EBANDS = -2403.71308452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93171731 eV
energy without entropy = -415.93005326 energy(sigma->0) = -415.93116263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8089
total energy-change (2. order) :-0.3824126E-03 (-0.4534667E-05)
number of electron 674.0000009 magnetization -0.0072015
augmentation part 200.1652270 magnetization -0.0094612
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.463557 electrons x Angstroem
Tr[quadrupol] -14417.416483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006287 eV
added-field ion interaction -32.942917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55711E-02 rms(broyden)= 0.55709E-02
rms(prec ) = 0.65615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1998
13.7149 7.7836 3.3542 1.9268 1.9268 2.2148 2.1946 1.9156 1.9156 1.1337
0.9106 0.7547 0.7547 0.7437 0.6641 0.6641 0.6476 0.4117 0.4117 0.5315
0.4848 0.0945 0.3962 0.3813 0.3493 0.3493 0.1601 0.1601 0.1647 0.1687
0.1744 0.3168 0.3168 0.2983 0.2267 0.2716 0.2716 0.2578 0.2501 0.2468
0.2381 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.70308875
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403049.60710303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04247808
PAW double counting = 61407.68005257 -59785.98867893
entropy T*S EENTRO = -0.00165757
eigenvalues EBANDS = -2401.37951074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93209972 eV
energy without entropy = -415.93044215 energy(sigma->0) = -415.93154720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7735
total energy-change (2. order) :-0.1173695E-03 (-0.3495121E-05)
number of electron 674.0000009 magnetization -0.0016530
augmentation part 200.1649105 magnetization -0.0007124
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.468919 electrons x Angstroem
Tr[quadrupol] -14417.471064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006433 eV
added-field ion interaction -33.324011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48468E-02 rms(broyden)= 0.48465E-02
rms(prec ) = 0.57256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
13.7577 7.8811 3.7742 1.9344 1.9344 2.3772 2.1955 1.8046 1.8046 1.2085
0.7430 0.7430 0.9335 0.8804 0.6473 0.6473 0.6432 0.6432 0.4118 0.4118
0.5299 0.4608 0.1013 0.3848 0.3848 0.3443 0.3443 0.1620 0.1639 0.1682
0.1758 0.1758 0.3120 0.2968 0.2968 0.2223 0.2716 0.2716 0.2576 0.2478
0.2478 0.2373 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.32184830
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403051.06497954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04130479
PAW double counting = 61407.23612676 -59785.54562396
entropy T*S EENTRO = -0.00161723
eigenvalues EBANDS = -2399.53850736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93221709 eV
energy without entropy = -415.93059986 energy(sigma->0) = -415.93167801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6818
total energy-change (2. order) :-0.7076806E-04 (-0.1751231E-05)
number of electron 674.0000009 magnetization 0.0041193
augmentation part 200.1642694 magnetization 0.0042724
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.472588 electrons x Angstroem
Tr[quadrupol] -14417.434160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006534 eV
added-field ion interaction -34.994778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43735E-02 rms(broyden)= 0.43733E-02
rms(prec ) = 0.51414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1988
13.7655 7.9032 4.0402 1.9367 1.9367 2.4304 2.1956 1.7823 1.7823 1.1753
1.1753 0.7228 0.7228 0.8558 0.7113 0.7113 0.7116 0.6409 0.4120 0.4120
0.5456 0.4668 0.1066 0.3988 0.3988 0.1611 0.1641 0.1683 0.1765 0.1770
0.3477 0.3477 0.3544 0.3357 0.2972 0.2223 0.2824 0.2716 0.2716 0.2592
0.2463 0.2463 0.2376 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.65098082
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403052.04926641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04110447
PAW double counting = 61407.26544249 -59785.57548960
entropy T*S EENTRO = -0.00156544
eigenvalues EBANDS = -2396.88272534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93228786 eV
energy without entropy = -415.93072242 energy(sigma->0) = -415.93176604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6444
total energy-change (2. order) :-0.7159613E-04 (-0.1090806E-05)
number of electron 674.0000009 magnetization -0.0126943
augmentation part 200.1637039 magnetization -0.0135117
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.475559 electrons x Angstroem
Tr[quadrupol] -14417.390500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006616 eV
added-field ion interaction -36.633692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40780E-02 rms(broyden)= 0.40778E-02
rms(prec ) = 0.47723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0641
8.8438 6.5898 3.4173 2.1570 2.0323 1.7770 1.7770 1.7084 1.7084 1.0403
0.9094 0.7215 0.7215 0.7662 0.7662 0.6490 0.5896 0.5896 0.3268 0.3268
0.1029 0.4058 0.3574 0.3574 0.3464 0.3464 0.1594 0.1725 0.1725 0.1636
0.1671 0.3074 0.2958 0.2805 0.2805 0.2353 0.2512 0.2512 0.2460 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.01198455
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403052.89529467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04125038
PAW double counting = 61407.29579861 -59785.60525309
entropy T*S EENTRO = -0.00149564
eigenvalues EBANDS = -2394.39858074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93235945 eV
energy without entropy = -415.93086382 energy(sigma->0) = -415.93186091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6673
total energy-change (2. order) :-0.2435608E-03 (-0.9361710E-06)
number of electron 674.0000009 magnetization -0.0015493
augmentation part 200.1637373 magnetization 0.0017709
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.477449 electrons x Angstroem
Tr[quadrupol] -14417.340348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006669 eV
added-field ion interaction -38.203813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40703E-02 rms(broyden)= 0.40701E-02
rms(prec ) = 0.47529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0792
9.0847 6.9131 3.3492 1.9149 1.9149 2.1534 2.0556 1.8506 1.8506 1.0404
0.9033 0.7460 0.7460 0.8057 0.6999 0.6392 0.6392 0.5880 0.5880 0.3497
0.3497 0.1418 0.1418 0.4088 0.1594 0.1643 0.1678 0.1733 0.3763 0.3278
0.3278 0.3301 0.2948 0.2948 0.2814 0.2353 0.2484 0.2484 0.2498 0.2498
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.44181078
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403053.42107038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04023105
PAW double counting = 61407.06672532 -59785.37505941
entropy T*S EENTRO = -0.00143122
eigenvalues EBANDS = -2392.30304032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93260301 eV
energy without entropy = -415.93117180 energy(sigma->0) = -415.93212594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6603
total energy-change (2. order) :-0.6291324E-05 (-0.9749734E-06)
number of electron 674.0000009 magnetization -0.0015493
augmentation part 200.1637373 magnetization 0.0017709
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.476286 electrons x Angstroem
Tr[quadrupol] -14418.517356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006637 eV
added-field ion interaction -15.373701 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.27195514
Ewald energy TEWEN = 353036.66859785
-Hartree energ DENC = -403054.14143597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04006393
PAW double counting = 61407.16258412 -59785.47085279
entropy T*S EENTRO = -0.00133148
eigenvalues EBANDS = -2414.41282342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93260931 eV
energy without entropy = -415.93127783 energy(sigma->0) = -415.93216548
--------------------------------------------------------------------------------------------------------
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 -73.6696 2 -73.6593 3 -73.6644 4 -73.6682 5 -73.6717
6 -73.6709 7 -73.6696 8 -73.6748 9 -73.6739 10 -73.6590
11 -73.6678 12 -73.6561 13 -73.6703 14 -73.6612 15 -73.6750
16 -73.6664 17 -74.1799 18 -74.1934 19 -74.1809 20 -74.1819
21 -74.1754 22 -74.1934 23 -74.1824 24 -74.2028 25 -74.1869
26 -74.1805 27 -74.1829 28 -74.1789 29 -74.1904 30 -74.1852
31 -74.1843 32 -74.1956 33 -74.2151 34 -74.1792 35 -74.2085
36 -74.1873 37 -74.1724 38 -74.1703 39 -74.1786 40 -74.1795
41 -74.1871 42 -74.1824 43 -74.1857 44 -74.1843 45 -74.1728
46 -74.1831 47 -74.2016 48 -74.1720 49 -73.7173 50 -73.6373
51 -73.6943 52 -73.6574 53 -73.7027 54 -73.6481 55 -73.6827
56 -73.6707 57 -73.6611 58 -73.6678 59 -73.6625 60 -73.6679
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448 8.0893 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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) -37.70218
E6 (eV) : -19.9352
E8 (eV) : -17.7670
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388660.40523387870.90513************ -535.46459 -178.62724 42.18907
Hartree399001.60969398378.48164************ -329.29728 -138.13891 65.25626
E(xc) -2990.14384 -2990.75336 -3009.29990 -0.88075 -0.19090 -0.12620
Local ************************805609.35229 844.41746 317.32482 -112.53541
n-local 307.23504 307.58327 242.11772 -0.48861 0.09870 0.55752
augment 3335.54598 3335.34190 3452.14022 0.78189 -0.47621 0.13444
Kinetic 9847.45724 9840.80756 10191.51110 22.41754 -4.73869 7.23162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67375 -39.61199 -26.68571 0.02387 0.01851 -0.01584
-------------------------------------------------------------------------------------
Total -69.76321 -68.23250 5.07319 1.50953 -4.72992 2.69147
in kB -36.14132 -35.34832 2.62820 0.78202 -2.45037 1.39433
external pressure = -22.95 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.102E+02 -.230E+02 -.263E+04 -.102E+02 0.230E+02 0.263E+04 0.670E-01 -.513E-01 0.822E+00 0.144E-02 0.457E-02 0.145E+00
0.492E+02 -.299E+02 -.257E+04 -.496E+02 0.302E+02 0.257E+04 0.349E+00 -.230E+00 0.114E+01 0.890E-03 -.666E-02 0.149E+00
0.771E+01 0.729E+01 -.264E+04 -.773E+01 -.728E+01 0.264E+04 0.190E-01 -.201E-02 0.915E+00 0.190E-03 0.458E-02 0.145E+00
0.122E+02 0.196E+02 -.264E+04 -.123E+02 -.197E+02 0.264E+04 0.488E-01 0.120E+00 0.909E+00 -.130E-02 0.611E-02 0.143E+00
0.651E+00 0.116E+02 -.262E+04 -.713E+00 -.116E+02 0.262E+04 0.670E-01 0.239E-01 0.945E+00 -.719E-02 -.119E-02 0.147E+00
-.251E+02 0.202E+02 -.263E+04 0.251E+02 -.202E+02 0.263E+04 0.544E-02 0.706E-01 0.877E+00 -.717E-02 0.102E-01 0.147E+00
-.764E+02 0.220E+02 -.251E+04 0.769E+02 -.222E+02 0.251E+04 -.409E+00 0.174E+00 0.845E+00 -.100E-01 0.902E-03 0.167E+00
-.112E+02 -.196E+02 -.264E+04 0.112E+02 0.196E+02 0.264E+04 -.536E-01 -.687E-01 0.883E+00 -.181E-02 -.525E-02 0.146E+00
-.415E+02 -.833E+02 -.247E+04 0.419E+02 0.837E+02 0.247E+04 -.363E+00 -.324E+00 0.259E+00 -.158E-02 -.162E-01 0.165E+00
-.643E+01 -.471E+02 -.262E+04 0.647E+01 0.472E+02 0.262E+04 -.367E-01 -.121E+00 0.857E+00 0.149E-03 -.533E-02 0.147E+00
-.331E+02 -.298E+02 -.262E+04 0.331E+02 0.299E+02 0.261E+04 -.311E-01 -.419E-01 0.894E+00 -.959E-02 -.111E-01 0.150E+00
-.414E+02 0.701E+02 -.272E+03 0.436E+02 -.731E+02 0.272E+03 -.294E+01 0.546E+01 -.725E-01 -.839E-03 0.312E-03 0.194E-01
-.447E+02 -.662E+02 -.262E+03 0.485E+02 0.719E+02 0.257E+03 -.333E+01 -.536E+01 0.479E+01 -.126E-02 -.446E-02 0.119E-01
-.383E+02 0.285E+02 -.308E+03 0.450E+02 -.311E+02 0.310E+03 -.706E+01 0.296E+01 -.181E+01 0.660E-02 -.184E-02 0.115E-01
0.169E+02 -.937E+02 -.321E+03 -.169E+02 0.101E+03 0.323E+03 -.173E-01 -.785E+01 -.161E+01 0.413E-02 -.361E-02 0.552E-02
-.196E+02 -.694E+02 -.172E+04 -.826E+01 0.726E+02 0.175E+04 0.275E+02 -.486E+01 -.249E+02 0.218E-02 -.282E-01 0.990E-01
0.169E+03 0.365E+01 -.182E+04 -.203E+03 -.279E+02 0.181E+04 0.344E+02 0.243E+02 0.134E+02 0.300E-01 -.101E-01 0.416E-01
-.259E+03 0.160E+03 -.159E+04 0.290E+03 -.174E+03 0.158E+04 -.330E+02 0.146E+02 0.183E+02 -.791E-01 0.388E-01 0.543E-01
0.217E+03 -.128E+03 -.160E+04 -.258E+03 0.155E+03 0.159E+04 0.411E+02 -.267E+02 0.740E+01 0.906E-01 -.594E-01 0.126E-01
-.602E+02 0.872E+02 -.169E+04 0.602E+02 -.892E+02 0.171E+04 0.339E+01 0.717E-01 -.129E+02 -.782E-03 0.261E-02 -.332E-01
-----------------------------------------------------------------------------------------------
-.604E+02 -.302E+01 -.136E+02 0.540E-12 -.171E-12 0.114E-11 0.603E+02 0.309E+01 0.315E+01 0.505E-01 -.645E-01 0.104E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00271 6.36682 0.01935 0.003694 -0.002406 -0.006895
9.61911 8.76683 0.01437 0.002551 -0.003562 0.003623
8.23343 6.36727 0.01872 -0.002278 -0.003619 -0.023721
6.84518 8.76772 0.02376 -0.001162 -0.002858 -0.012934
12.38790 3.96493 0.02082 0.006111 -0.002414 -0.009551
11.00488 1.56272 0.02949 -0.000169 -0.002270 -0.003947
9.61900 3.96474 0.02180 -0.000512 -0.004066 -0.017266
2.69047 1.56581 0.02245 -0.000104 0.003327 0.006228
15.16014 8.76679 0.02770 0.003568 -0.002391 -0.005864
13.77217 6.36773 0.01577 0.002954 -0.001304 -0.006241
12.38792 8.76577 0.02095 0.003265 -0.003150 0.002541
5.45902 6.36713 0.01441 0.001235 -0.004578 -0.011317
8.23152 1.56191 0.02568 0.000662 0.000381 -0.003692
6.84750 3.96343 0.01852 -0.002700 -0.000338 -0.012344
5.46044 1.56361 0.02707 0.001639 -0.001131 -0.003052
4.07384 3.96374 0.01866 0.002543 0.001028 -0.014246
12.38886 7.16201 2.31757 0.003779 -0.003086 -0.002431
11.00607 4.75880 2.31599 0.001142 -0.000082 -0.020186
9.62039 7.16500 2.31299 -0.000767 -0.002692 -0.010523
13.77510 4.76106 2.30850 0.008435 0.001887 0.003827
11.00520 9.56127 2.32230 0.000727 0.000752 0.000358
4.08152 2.36399 2.32546 0.001842 0.006814 -0.008331
8.23682 9.56768 2.31297 -0.003188 -0.002392 -0.002959
12.39636 2.35959 2.32237 0.000119 0.012042 0.004193
8.23421 4.76015 2.30860 -0.003703 0.005114 -0.018906
6.84477 7.16274 2.30844 0.005181 0.000236 -0.006051
5.46073 4.75923 2.30578 0.001397 0.010228 -0.003516
15.16034 7.16039 2.31318 0.002641 -0.000978 -0.003919
9.62039 2.35662 2.31935 -0.002340 0.006997 -0.005082
13.77381 9.56160 2.32518 0.006470 0.000197 -0.005484
6.84695 2.36040 2.32210 0.004394 0.003706 -0.010380
16.54837 9.55875 2.33023 0.002267 0.000629 -0.006991
5.46520 3.15688 4.58066 -0.003437 0.002685 -0.017503
4.07037 5.55511 4.55296 0.008590 0.006969 0.002154
2.68899 3.15508 4.57907 0.018772 0.008946 0.014719
12.38634 5.55246 4.57007 0.004076 0.005072 -0.012126
6.84608 0.75706 4.58714 0.004789 0.006537 -0.007989
11.00366 7.95901 4.58114 0.003011 0.009216 -0.016078
4.07551 0.76129 4.58389 0.001021 -0.000118 -0.008567
13.77588 7.96434 4.57524 0.000313 -0.003244 -0.005168
9.62604 5.55569 4.56156 -0.004534 0.004332 -0.021235
8.24285 3.15186 4.56575 -0.023610 0.014906 -0.001647
6.85011 5.56035 4.54771 0.005246 -0.012835 -0.006851
11.01158 3.14514 4.57476 -0.005880 0.016918 -0.014352
8.23203 7.97791 4.55699 0.005663 -0.005326 -0.011716
1.30404 0.75901 4.58671 0.002780 0.001475 -0.016667
5.46098 7.95961 4.57993 0.002314 0.002855 -0.025361
9.62100 0.75483 4.58865 -0.005906 0.008493 -0.011626
6.84668 3.94638 6.83428 -0.013534 0.033589 0.000453
5.45546 1.54429 6.88898 0.016305 0.022148 -0.009770
4.05125 3.95208 6.85442 0.045315 0.020152 0.000489
8.23352 1.54882 6.88398 0.004031 0.023504 -0.006932
5.46024 6.36342 6.83030 0.010534 0.017740 -0.051120
15.15675 8.75754 6.89031 0.006992 0.001004 -0.011326
13.75851 6.36383 6.84346 0.004482 0.007746 0.002664
12.38728 8.75714 6.88752 0.002678 0.011972 -0.011965
2.68259 1.54947 6.88918 0.008410 0.004661 -0.016453
12.38318 3.95290 6.87971 -0.000844 0.008801 -0.021046
11.00273 1.55048 6.89318 -0.003425 0.011284 -0.028142
9.63664 3.95128 6.85463 0.005049 -0.004547 -0.091066
9.62009 8.76314 6.88204 -0.006767 -0.011197 -0.023628
8.25311 6.38342 6.81368 -0.007110 0.053964 -0.136754
6.84907 8.76263 6.88391 0.002986 -0.013483 -0.024661
11.00626 6.35883 6.88014 -0.010907 -0.003069 -0.036769
8.22892 3.84247 9.35212 -0.775573 2.484990 -0.364394
8.12471 5.39358 8.75839 0.500392 0.331662 -0.581903
5.56407 4.83018 9.52668 -0.282446 0.384759 -0.125147
4.69586 6.13996 9.49610 -0.008379 -0.323226 -0.022311
7.70738 4.75668 9.36504 -0.420715 -1.724024 -1.124548
4.66545 5.17885 9.29238 0.250205 0.008588 0.208568
8.76496 3.55233 10.92245 -2.462339 0.315896 2.594339
6.41375 4.84880 11.47854 -0.299594 0.125584 -0.557936
7.59476 4.08799 11.78355 3.371355 -1.865402 0.814427
-----------------------------------------------------------------------------------
total drift: -0.000633 0.001456 -0.005672
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.6347908740 eV
energy without entropy= -453.6334593974 energy(sigma->0) = -453.63434705
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.376 0.214 7.203 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 7.792
12 0.374 0.213 7.204 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.199 7.838
21 0.365 0.272 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.836
25 0.366 0.274 7.198 7.838
26 0.365 0.273 7.199 7.837
27 0.366 0.274 7.199 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.836
30 0.365 0.273 7.197 7.836
31 0.366 0.273 7.198 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.275 7.192 7.833
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.366 0.274 7.198 7.838
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.198 7.840
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.201 7.840
46 0.366 0.274 7.197 7.837
47 0.366 0.274 7.194 7.834
48 0.365 0.273 7.198 7.836
49 0.366 0.216 7.213 7.795
50 0.374 0.213 7.206 7.794
51 0.364 0.212 7.208 7.785
52 0.375 0.214 7.204 7.794
53 0.368 0.216 7.213 7.797
54 0.375 0.214 7.204 7.793
55 0.377 0.216 7.207 7.800
56 0.376 0.215 7.201 7.792
57 0.375 0.215 7.202 7.792
58 0.376 0.215 7.203 7.793
59 0.375 0.215 7.202 7.792
60 0.376 0.216 7.213 7.805
61 0.376 0.216 7.200 7.793
62 0.383 0.225 7.221 7.829
63 0.375 0.214 7.203 7.793
64 0.376 0.215 7.202 7.793
65 1.073 0.600 0.320 1.993
66 1.195 0.709 0.362 2.265
67 1.146 0.631 0.340 2.117
68 1.169 0.617 0.344 2.130
69 0.149 0.639 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.157 0.613 0.000 0.770
72 0.156 0.622 0.000 0.778
73 0.530 0.676 0.101 1.307
--------------------------------------------------
tot 29.41 21.36 462.34 513.11
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): 6007.560
User time (sec): 4833.741
System time (sec): 1173.818
Elapsed time (sec): 6011.335
Maximum memory used (kb): 204748.
Average memory used (kb): N/A
Minor page faults: 601122
Major page faults: 6
Voluntary context switches: 3324