iterations/neb1_max2_image03_iter29_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:04:14
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.80 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 29 2.77 25 2.77 17 2.77 19 2.78
44 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 18 2.77 24 2.77 27 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 38 2.77 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 20 2.77 21 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 18 2.77 22 2.77 46 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.76 31 2.77 18 2.77 27 2.77 26 2.77 42 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 20 2.77 26 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 25 2.77 27 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 48 2.77 26 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 49 2.77 39 2.77 37 2.77 43 2.77 34 2.78 35 2.78
27 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.78 43 2.78
40 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 37 2.77 41 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77
37 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.75 62 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 44 2.77
43 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 49 2.77 25 2.77
43 2.78 33 2.78 60 2.79 52 2.82
43 0.328 0.578 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 42 2.78 41 2.78
62 2.78 45 2.79 53 2.79 49 2.80
44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.77
18 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.75 62 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.828 0.158- 53 2.77 32 2.77 43 2.77 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.412 0.410 0.235- 52 2.76 33 2.77 50 2.77 42 2.77 66 2.78 60 2.78 53 2.78 51 2.79
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.77 51 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 53 2.79 49 2.79 55 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 54 2.77 40 2.77 36 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 52 2.77 57 2.77 63 2.77 58 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.77 66 2.78 44 2.78 49 2.78 42 2.79
62 2.80 41 2.80
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.411 0.664 0.234- 66 2.13 61 2.75 45 2.76 64 2.76 41 2.76 63 2.76 43 2.78 53 2.79
60 2.80 49 2.82
63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 60 2.77 56 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.531 0.422 0.327- 69 0.99 66 1.60
66 0.457 0.568 0.300- 69 0.94 65 1.60 62 2.13 60 2.78 49 2.78
67 0.247 0.508 0.330- 70 0.99 68 1.55
68 0.102 0.644 0.329- 70 0.98 67 1.55
69 0.443 0.509 0.320- 66 0.94 65 0.99
70 0.151 0.548 0.318- 68 0.98 67 0.99
71 0.597 0.334 0.381-
72 0.352 0.457 0.397-
73 0.477 0.465 0.397-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660852170 0.662997900 0.000657700
0.411071630 0.913014560 0.000568260
0.410977570 0.663081240 0.000597100
0.160806830 0.913067740 0.000871670
0.910862190 0.412893500 0.000693650
0.911150280 0.162702270 0.001052180
0.661054320 0.412867200 0.000719240
0.160971870 0.163053070 0.000740110
0.910910550 0.912995540 0.001059960
0.910626060 0.663161680 0.000558300
0.660827520 0.912952760 0.000799080
0.160864500 0.663045320 0.000524560
0.661040040 0.162734900 0.000900840
0.411128220 0.412810000 0.000660820
0.411082940 0.162788660 0.000862110
0.160973510 0.412863520 0.000509480
0.744450150 0.745807380 0.079749610
0.744762490 0.495495520 0.079682070
0.494512690 0.746111920 0.079607480
0.994504230 0.495781680 0.079423820
0.494607850 0.995775430 0.079959070
0.244751870 0.246006820 0.079781000
0.244564800 0.996277180 0.079626720
0.994924380 0.245682530 0.079942830
0.494572390 0.495783410 0.079511450
0.244373420 0.745828400 0.079607160
0.244496870 0.495697730 0.079360230
0.994596560 0.745616690 0.079723860
0.744851820 0.245423250 0.079895540
0.744476000 0.995735290 0.080059980
0.494629520 0.245728020 0.079871750
0.994908740 0.995180830 0.080330930
0.328373300 0.328321940 0.157316660
0.077824370 0.578390810 0.156735530
0.077951500 0.328373120 0.157440870
0.827944840 0.578154900 0.157201230
0.578136790 0.078803610 0.157840690
0.577983800 0.828787170 0.157604490
0.327868990 0.078989500 0.157669230
0.827729430 0.829221550 0.157514070
0.578729720 0.578324830 0.157016270
0.578922480 0.328276350 0.157270440
0.328144090 0.578485030 0.156717310
0.828740130 0.327780180 0.157544200
0.327202600 0.830444290 0.156871390
0.077958190 0.078636200 0.157805580
0.078366090 0.828116380 0.157923450
0.828304240 0.078412660 0.157969270
0.412234500 0.410156110 0.235211600
0.411715600 0.160881360 0.236921280
0.160571210 0.410330580 0.235399530
0.661776220 0.161292120 0.237032600
0.161272730 0.661380430 0.235543080
0.910969950 0.911730710 0.237177370
0.909374550 0.662328980 0.235483530
0.661057590 0.911952280 0.236974540
0.161273270 0.160964210 0.236905420
0.910792990 0.411417890 0.236649020
0.911376830 0.161328800 0.237134850
0.662857030 0.410950750 0.236059960
0.411318210 0.912039390 0.236736160
0.411499620 0.664434090 0.234238460
0.161524520 0.911981970 0.236898830
0.661342780 0.661736300 0.236599910
0.530677800 0.421954110 0.326774080
0.457183280 0.567865320 0.300146010
0.246638320 0.508476430 0.329889720
0.102350040 0.643901190 0.329450970
0.442675230 0.508640920 0.319618060
0.151085700 0.548339430 0.317606220
0.596594880 0.333727850 0.380562860
0.352018630 0.456596690 0.396952470
0.476618100 0.465431040 0.397465610
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66085217 0.66299790 0.00065770
0.41107163 0.91301456 0.00056826
0.41097757 0.66308124 0.00059710
0.16080683 0.91306774 0.00087167
0.91086219 0.41289350 0.00069365
0.91115028 0.16270227 0.00105218
0.66105432 0.41286720 0.00071924
0.16097187 0.16305307 0.00074011
0.91091055 0.91299554 0.00105996
0.91062606 0.66316168 0.00055830
0.66082752 0.91295276 0.00079908
0.16086450 0.66304532 0.00052456
0.66104004 0.16273490 0.00090084
0.41112822 0.41281000 0.00066082
0.41108294 0.16278866 0.00086211
0.16097351 0.41286352 0.00050948
0.74445015 0.74580738 0.07974961
0.74476249 0.49549552 0.07968207
0.49451269 0.74611192 0.07960748
0.99450423 0.49578168 0.07942382
0.49460785 0.99577543 0.07995907
0.24475187 0.24600682 0.07978100
0.24456480 0.99627718 0.07962672
0.99492438 0.24568253 0.07994283
0.49457239 0.49578341 0.07951145
0.24437342 0.74582840 0.07960716
0.24449687 0.49569773 0.07936023
0.99459656 0.74561669 0.07972386
0.74485182 0.24542325 0.07989554
0.74447600 0.99573529 0.08005998
0.49462952 0.24572802 0.07987175
0.99490874 0.99518083 0.08033093
0.32837330 0.32832194 0.15731666
0.07782437 0.57839081 0.15673553
0.07795150 0.32837312 0.15744087
0.82794484 0.57815490 0.15720123
0.57813679 0.07880361 0.15784069
0.57798380 0.82878717 0.15760449
0.32786899 0.07898950 0.15766923
0.82772943 0.82922155 0.15751407
0.57872972 0.57832483 0.15701627
0.57892248 0.32827635 0.15727044
0.32814409 0.57848503 0.15671731
0.82874013 0.32778018 0.15754420
0.32720260 0.83044429 0.15687139
0.07795819 0.07863620 0.15780558
0.07836609 0.82811638 0.15792345
0.82830424 0.07841266 0.15796927
0.41223450 0.41015611 0.23521160
0.41171560 0.16088136 0.23692128
0.16057121 0.41033058 0.23539953
0.66177622 0.16129212 0.23703260
0.16127273 0.66138043 0.23554308
0.91096995 0.91173071 0.23717737
0.90937455 0.66232898 0.23548353
0.66105759 0.91195228 0.23697454
0.16127327 0.16096421 0.23690542
0.91079299 0.41141789 0.23664902
0.91137683 0.16132880 0.23713485
0.66285703 0.41095075 0.23605996
0.41131821 0.91203939 0.23673616
0.41149962 0.66443409 0.23423846
0.16152452 0.91198197 0.23689883
0.66134278 0.66173630 0.23659991
0.53067780 0.42195411 0.32677408
0.45718328 0.56786532 0.30014601
0.24663832 0.50847643 0.32988972
0.10235004 0.64390119 0.32945097
0.44267523 0.50864092 0.31961806
0.15108570 0.54833943 0.31760622
0.59659488 0.33372785 0.38056286
0.35201863 0.45659669 0.39695247
0.47661810 0.46543104 0.39746561
position of ions in cartesian coordinates (Angst):
11.00209641 6.36579846 0.01910777
9.61875944 8.76634251 0.01650932
8.23222395 6.36659865 0.01734720
6.84439368 8.76685312 0.02532412
12.38749123 3.96441196 0.02015221
11.00376289 1.56219176 0.03056837
9.61775081 3.96415944 0.02089566
2.68855527 1.56555998 0.02150198
15.16031763 8.76615989 0.03079439
13.77222221 6.36737100 0.01621996
12.38743518 8.76574914 0.02321520
5.45904649 6.36625376 0.01523973
8.23099680 1.56250506 0.02617157
6.84652830 3.96361023 0.01919841
5.46004570 1.56302124 0.02504637
4.07338498 3.96412411 0.01480162
12.38798892 7.16089669 2.31691853
11.00386073 4.75751826 2.31495633
9.61864574 7.16382074 2.31278931
13.77430849 4.76026584 2.30745354
11.00369775 9.56097402 2.32300384
4.07726556 2.36204343 2.31783048
8.23427713 9.56579159 2.31334828
12.39255473 2.35892975 2.32253203
8.23162426 4.76028245 2.30999940
6.84380524 7.16109852 2.31278001
5.45858727 4.75945979 2.30560610
15.16027982 7.15906577 2.31617043
9.61858821 2.35644026 2.32115815
13.77373818 9.56058861 2.32593552
6.84608832 2.35936652 2.32046699
16.54718705 9.55526494 2.33380727
5.46067759 3.15239505 4.57042842
4.06911098 5.55344040 4.55354519
2.68456010 3.15288646 4.57403702
12.38431311 5.55117531 4.56707490
6.84658800 0.75663573 4.58565276
11.00238756 7.95763016 4.57879058
4.07292465 0.75842056 4.58067143
13.77370009 7.96180088 4.57616366
9.62223225 5.55280689 4.56170137
8.23823832 3.15195732 4.56908562
6.84490274 5.55434506 4.55301586
11.00519088 3.14719332 4.57703901
8.23118788 7.97354106 4.55749225
1.30023036 0.75502834 4.58463273
5.45945798 7.95118955 4.58805713
9.61800204 0.75288201 4.58938832
6.84408181 3.93812881 6.83346431
5.45648691 1.54470823 6.88313464
4.05488350 3.93980399 6.83892413
8.23116078 1.54865216 6.88636875
5.45434326 6.35026826 6.84309460
15.15396467 8.75401558 6.89057467
13.75373082 6.35937580 6.84136453
12.38443983 8.75614299 6.88468197
2.68031737 1.54550372 6.88267387
12.37854405 3.95024384 6.87522483
10.99866087 1.54900434 6.88933936
9.62711353 3.94575858 6.85811121
9.61608744 8.75697938 6.87775646
8.24551132 6.37958809 6.80519225
6.84633172 8.75642806 6.88248241
11.00054214 6.35368516 6.87379806
8.22265233 4.05140774 9.49357520
8.21667738 5.45237953 8.71996554
5.55316738 4.88215494 9.58409206
4.70417807 6.18244070 9.57134531
7.72752065 4.88373430 9.28567556
4.71476365 5.26490099 9.22722676
8.46439055 3.20430009 11.05626900
6.43391553 4.38402973 11.53242670
7.86431004 4.46885306 11.54733466
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4618 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4228717E+04 (-0.2538843E+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 -0.000325 electrons x Angstroem
Tr[quadrupol] -14407.701536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004025 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65632853
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403924.46123456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00203874
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00453467
eigenvalues EBANDS = 2468.34487538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.71717169 eV
energy without entropy = 4228.71263703 energy(sigma->0) = 4228.71566014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4333012E+04 (-0.3932940E+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 -0.000325 electrons x Angstroem
Tr[quadrupol] -14407.701536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004025 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65632853
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403924.46123456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00203874
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00107356
eigenvalues EBANDS = -1864.66316940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.29433420 eV
energy without entropy = -104.29540776 energy(sigma->0) = -104.29469205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3226018E+03 (-0.3017257E+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 -0.000325 electrons x Angstroem
Tr[quadrupol] -14407.701536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004025 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65632853
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403924.46123456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00203874
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01039849
eigenvalues EBANDS = -2187.27431662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.89615649 eV
energy without entropy = -426.90655497 energy(sigma->0) = -426.89962265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8469224E+01 (-0.8371374E+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 -0.000325 electrons x Angstroem
Tr[quadrupol] -14407.701536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004025 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65632853
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403924.46123456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00203874
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01058882
eigenvalues EBANDS = -2195.74373143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.36538097 eV
energy without entropy = -435.37596979 energy(sigma->0) = -435.36891058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2914051E+00 (-0.2906593E+00)
number of electron 674.0000009 magnetization 69.8702659
augmentation part 188.3498504 magnetization 53.6476830
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14407.701536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99575E+01 rms(broyden)= 0.99571E+01
rms(prec ) = 0.10034E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65632853
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403924.46123456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00203874
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01070486
eigenvalues EBANDS = -2196.03525262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.65678612 eV
energy without entropy = -435.66749098 energy(sigma->0) = -435.66035440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9715
total energy-change (2. order) : 0.4738644E+02 (-0.1115667E+02)
number of electron 674.0000010 magnetization 67.3251757
augmentation part 199.4811538 magnetization 49.7184381
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.840858 electrons x Angstroem
Tr[quadrupol] -14394.619850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020685 eV
added-field ion interaction 9.646101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73818E+01 rms(broyden)= 0.73811E+01
rms(prec ) = 0.79466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8659
0.8659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.27771970
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403088.20631841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.75372580
PAW double counting = 52077.39257336 -50369.39435360
entropy T*S EENTRO = -0.00160087
eigenvalues EBANDS = -2909.41079253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.27034131 eV
energy without entropy = -388.26874044 energy(sigma->0) = -388.26980769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11355
total energy-change (2. order) :-0.4277664E+03 (-0.4594691E+02)
number of electron 674.0000008 magnetization 65.8968942
augmentation part 181.4899557 magnetization 46.0502203
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.635827 electrons x Angstroem
Tr[quadrupol] -14415.133304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.288230 eV
added-field ion interaction -76.124500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15235E+02 rms(broyden)= 0.15234E+02
rms(prec ) = 0.20504E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5783
1.0167 0.1398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.23957362
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403890.52267394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.85807158
PAW double counting = 55839.67571595 -54163.00362093
entropy T*S EENTRO = -0.00342286
eigenvalues EBANDS = -2406.59905212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -816.03670346 eV
energy without entropy = -816.03328060 energy(sigma->0) = -816.03556251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9943
total energy-change (2. order) : 0.3202473E+03 (-0.1063499E+02)
number of electron 674.0000010 magnetization 62.9868027
augmentation part 195.5429218 magnetization 51.1693857
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.506935 electrons x Angstroem
Tr[quadrupol] -14411.403050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.066434 eV
added-field ion interaction 35.271692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90758E+01 rms(broyden)= 0.90755E+01
rms(prec ) = 0.10157E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6155
1.3649 0.3222 0.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.85756086
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403701.75013340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.52871682
PAW double counting = 57759.84395462 -56106.95030794
entropy T*S EENTRO = -0.00661242
eigenvalues EBANDS = -2363.63132913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.78944534 eV
energy without entropy = -495.78283292 energy(sigma->0) = -495.78724120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10179
total energy-change (2. order) : 0.6169818E+02 (-0.6742970E+01)
number of electron 674.0000009 magnetization 60.1568609
augmentation part 199.3806273 magnetization 50.2686807
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.085814 electrons x Angstroem
Tr[quadrupol] -14391.862638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034492 eV
added-field ion interaction -31.894140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63156E+01 rms(broyden)= 0.63153E+01
rms(prec ) = 0.87126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7126
1.7023 0.6684 0.3608 0.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.72367198
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403080.63997107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.96432832
PAW double counting = 60643.65524863 -59021.73710850
entropy T*S EENTRO = -0.00320455
eigenvalues EBANDS = -2830.37293349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.09126344 eV
energy without entropy = -434.08805889 energy(sigma->0) = -434.09019526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10299
total energy-change (2. order) : 0.6195970E+02 (-0.3632111E+01)
number of electron 674.0000010 magnetization 57.7482149
augmentation part 199.9740282 magnetization 42.2772347
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -1.883288 electrons x Angstroem
Tr[quadrupol] -14419.941280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.103762 eV
added-field ion interaction -32.842640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25711E+01 rms(broyden)= 0.25710E+01
rms(prec ) = 0.34534E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7331
1.8467 0.6808 0.6808 0.3364 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.70590207
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403732.08720832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.53245728
PAW double counting = 61165.03442715 -59537.73369010
entropy T*S EENTRO = -0.00254610
eigenvalues EBANDS = -2126.89961082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.13156360 eV
energy without entropy = -372.12901750 energy(sigma->0) = -372.13071490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10413
total energy-change (2. order) :-0.8682518E+01 (-0.1482489E+01)
number of electron 674.0000010 magnetization 56.2817205
augmentation part 201.0758220 magnetization 40.2148293
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.055261 electrons x Angstroem
Tr[quadrupol] -14420.017145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction -1.458341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38383E+01 rms(broyden)= 0.38377E+01
rms(prec ) = 0.50955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7268
2.1735 0.7124 0.5234 0.5234 0.3069 0.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.19387357
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403686.47787980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61051622
PAW double counting = 61821.90238150 -60199.54270268
entropy T*S EENTRO = -0.00330483
eigenvalues EBANDS = -2205.81567037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.81408116 eV
energy without entropy = -380.81077633 energy(sigma->0) = -380.81297955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9954
total energy-change (2. order) : 0.9772257E+01 (-0.4173609E+00)
number of electron 674.0000010 magnetization 55.0980994
augmentation part 201.0405319 magnetization 39.9532793
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.085741 electrons x Angstroem
Tr[quadrupol] -14414.953332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction 3.030137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19953E+01 rms(broyden)= 0.19952E+01
rms(prec ) = 0.23758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6886
2.1081 0.5762 0.5762 0.5716 0.5716 0.1212 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.68222588
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403598.33162196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11566438
PAW double counting = 62419.39825125 -60803.67050959
entropy T*S EENTRO = -0.01347153
eigenvalues EBANDS = -2281.54106809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.04182442 eV
energy without entropy = -371.02835289 energy(sigma->0) = -371.03733391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10140
total energy-change (2. order) :-0.4081448E+00 (-0.1517148E+00)
number of electron 674.0000010 magnetization 54.2344995
augmentation part 201.0819285 magnetization 39.2306262
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.248856 electrons x Angstroem
Tr[quadrupol] -14411.233217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001812 eV
added-field ion interaction 10.279747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14952E+01 rms(broyden)= 0.14951E+01
rms(prec ) = 0.16396E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6486
2.0879 0.6442 0.6442 0.5498 0.5498 0.1212 0.2959 0.2959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.93023913
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403513.40773859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.18160985
PAW double counting = 62296.83124799 -60679.51736998
entropy T*S EENTRO = -0.01162940
eigenvalues EBANDS = -2374.77503343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.44996919 eV
energy without entropy = -371.43833980 energy(sigma->0) = -371.44609273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) :-0.2146341E+01 (-0.7922702E-01)
number of electron 674.0000010 magnetization 51.3311966
augmentation part 201.0364151 magnetization 35.3590653
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.305925 electrons x Angstroem
Tr[quadrupol] -14409.373153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002738 eV
added-field ion interaction 11.724366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11019E+01 rms(broyden)= 0.11019E+01
rms(prec ) = 0.11535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6907
2.1483 0.9368 0.9368 0.6140 0.4852 0.4852 0.3050 0.1212 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.37393111
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403478.59806508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.90270677
PAW double counting = 62229.79560816 -60611.32907508
entropy T*S EENTRO = -0.01004141
eigenvalues EBANDS = -2412.05007992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.59631022 eV
energy without entropy = -373.58626881 energy(sigma->0) = -373.59296308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11646
total energy-change (2. order) :-0.9290822E+01 (-0.2220317E+00)
number of electron 674.0000010 magnetization 48.7484861
augmentation part 200.9295322 magnetization 33.3954457
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.345626 electrons x Angstroem
Tr[quadrupol] -14405.916247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003495 eV
added-field ion interaction 21.495611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14292E+01 rms(broyden)= 0.14292E+01
rms(prec ) = 0.16918E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7164
2.1668 1.0891 1.0891 0.7212 0.5459 0.5459 0.4021 0.1212 0.2902 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.14441958
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403417.71429431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.93648450
PAW double counting = 62379.14714509 -60761.11449060
entropy T*S EENTRO = -0.01098054
eigenvalues EBANDS = -2485.59412134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88713238 eV
energy without entropy = -382.87615184 energy(sigma->0) = -382.88347220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11348
total energy-change (2. order) :-0.5115286E+01 (-0.1920557E+00)
number of electron 674.0000010 magnetization 47.0605780
augmentation part 200.5399869 magnetization 31.7453154
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.325185 electrons x Angstroem
Tr[quadrupol] -14406.183255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003094 eV
added-field ion interaction 24.105281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12947E+01 rms(broyden)= 0.12947E+01
rms(prec ) = 0.16111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7107
2.0712 1.0875 1.0875 1.0508 0.5826 0.5826 0.4716 0.1212 0.2884 0.2884
0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.75449121
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403444.48553377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.91180219
PAW double counting = 62389.02475127 -60769.54352651
entropy T*S EENTRO = -0.00496081
eigenvalues EBANDS = -2464.97814729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.00241847 eV
energy without entropy = -387.99745766 energy(sigma->0) = -388.00076487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10750
total energy-change (2. order) :-0.1678922E+01 (-0.1089121E+00)
number of electron 674.0000010 magnetization 44.8008198
augmentation part 200.2601740 magnetization 29.9452145
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.317053 electrons x Angstroem
Tr[quadrupol] -14407.771149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002941 eV
added-field ion interaction 24.448435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79807E+00 rms(broyden)= 0.79805E+00
rms(prec ) = 0.92444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7319
2.0747 1.8762 0.8939 0.8939 0.6277 0.6277 0.4750 0.4750 0.1212 0.3009
0.2318 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.09779818
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403487.61946426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.59852439
PAW double counting = 62281.19123400 -60659.89987425
entropy T*S EENTRO = -0.00607168
eigenvalues EBANDS = -2424.36219211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.68134049 eV
energy without entropy = -389.67526881 energy(sigma->0) = -389.67931660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10737
total energy-change (2. order) :-0.3825449E+01 (-0.7415364E-01)
number of electron 674.0000010 magnetization 43.0349372
augmentation part 200.2899367 magnetization 28.9781374
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.382168 electrons x Angstroem
Tr[quadrupol] -14407.175133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004273 eV
added-field ion interaction 28.329260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70787E+00 rms(broyden)= 0.70786E+00
rms(prec ) = 0.79247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7290
2.2283 1.9913 0.8588 0.8588 0.6931 0.6931 0.5044 0.5044 0.1212 0.3172
0.2859 0.2356 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.97729109
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403469.73658477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.72821334
PAW double counting = 62213.15881536 -60591.68459269
entropy T*S EENTRO = -0.00597771
eigenvalues EBANDS = -2447.26265959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.50678974 eV
energy without entropy = -393.50081202 energy(sigma->0) = -393.50479717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10591
total energy-change (2. order) :-0.2119738E+01 (-0.4129508E-01)
number of electron 674.0000010 magnetization 40.8981294
augmentation part 200.4032627 magnetization 27.6365992
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.462622 electrons x Angstroem
Tr[quadrupol] -14406.087637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006261 eV
added-field ion interaction 31.532611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70287E+00 rms(broyden)= 0.70287E+00
rms(prec ) = 0.79160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7347
2.3044 2.0530 0.8303 0.8303 0.8494 0.8494 0.5381 0.5381 0.1212 0.3819
0.2902 0.2902 0.2247 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.17865331
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403440.75873611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.16722521
PAW double counting = 62163.41696761 -60542.06190244
entropy T*S EENTRO = -0.01070347
eigenvalues EBANDS = -2479.87673710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.62652775 eV
energy without entropy = -395.61582428 energy(sigma->0) = -395.62295992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11123
total energy-change (2. order) :-0.2055064E+01 (-0.4473085E-01)
number of electron 674.0000010 magnetization 37.8862908
augmentation part 200.4833306 magnetization 25.4543100
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.526001 electrons x Angstroem
Tr[quadrupol] -14405.155985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008094 eV
added-field ion interaction 32.713756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74097E+00 rms(broyden)= 0.74097E+00
rms(prec ) = 0.85452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7481
2.2854 2.2854 1.0596 1.0596 0.7456 0.7456 0.5668 0.5668 0.4110 0.4110
0.1212 0.3003 0.2618 0.1848 0.2171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.35796570
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403418.59523783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.75380668
PAW double counting = 62106.69226327 -60485.24223781
entropy T*S EENTRO = -0.01165997
eigenvalues EBANDS = -2503.95519652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.68159126 eV
energy without entropy = -397.66993128 energy(sigma->0) = -397.67770460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11836
total energy-change (2. order) :-0.2422888E+01 (-0.7327147E-01)
number of electron 674.0000010 magnetization 32.0506252
augmentation part 200.4783778 magnetization 20.6628034
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.556090 electrons x Angstroem
Tr[quadrupol] -14404.891181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009047 eV
added-field ion interaction 32.925950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69977E+00 rms(broyden)= 0.69977E+00
rms(prec ) = 0.79910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8580
3.4996 2.2482 1.4110 1.4110 0.6785 0.6785 0.5606 0.5606 0.7104 0.5949
0.1212 0.3249 0.2969 0.2389 0.1845 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.56920662
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403411.15388092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.16965022
PAW double counting = 61996.98028676 -60374.70104023
entropy T*S EENTRO = -0.01469378
eigenvalues EBANDS = -2513.27271352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.10447960 eV
energy without entropy = -400.08978582 energy(sigma->0) = -400.09958168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13200
total energy-change (2. order) :-0.4737314E+01 (-0.2213030E+00)
number of electron 674.0000010 magnetization 27.6201442
augmentation part 200.2762598 magnetization 18.3412393
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.489685 electrons x Angstroem
Tr[quadrupol] -14405.737356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007015 eV
added-field ion interaction 24.611009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59812E+00 rms(broyden)= 0.59811E+00
rms(prec ) = 0.65047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9229
4.8047 2.2063 1.5214 1.5214 0.7109 0.7109 0.7339 0.5528 0.5528 0.6469
0.1212 0.3726 0.3004 0.3004 0.2384 0.1846 0.2093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.25629738
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403436.70529454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.78606854
PAW double counting = 61851.21799427 -60227.56169157
entropy T*S EENTRO = -0.01547856
eigenvalues EBANDS = -2482.13839485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.84179410 eV
energy without entropy = -404.82631554 energy(sigma->0) = -404.83663458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12482
total energy-change (2. order) :-0.3557714E+01 (-0.1086286E+00)
number of electron 674.0000010 magnetization 24.5291292
augmentation part 200.1059720 magnetization 17.0609450
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.369138 electrons x Angstroem
Tr[quadrupol] -14406.856520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003986 eV
added-field ion interaction 17.451079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58023E+00 rms(broyden)= 0.58022E+00
rms(prec ) = 0.62170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9511
5.7236 2.2741 1.5865 1.5865 0.7329 0.7329 0.6946 0.6946 0.5564 0.5564
0.3974 0.1212 0.3040 0.3040 0.1846 0.2393 0.2279 0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.09939625
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403462.04715905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.89763279
PAW double counting = 61784.42476720 -60160.35619325
entropy T*S EENTRO = -0.02407879
eigenvalues EBANDS = -2450.71257804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.39950766 eV
energy without entropy = -408.37542887 energy(sigma->0) = -408.39148139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11693
total energy-change (2. order) :-0.2013587E+01 (-0.4822020E-01)
number of electron 674.0000010 magnetization 23.2803585
augmentation part 200.0461920 magnetization 17.1560611
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.246385 electrons x Angstroem
Tr[quadrupol] -14407.874844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001776 eV
added-field ion interaction 9.442563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53342E+00 rms(broyden)= 0.53341E+00
rms(prec ) = 0.55569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9242
5.9582 2.3007 1.6082 1.6082 0.7380 0.7380 0.6884 0.6884 0.5570 0.5570
0.1212 0.3472 0.2887 0.2728 0.2728 0.2480 0.1870 0.1901 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.09309081
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403482.22520672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.20080913
PAW double counting = 61715.92796183 -60091.49445785
entropy T*S EENTRO = -0.02816986
eigenvalues EBANDS = -2423.20582712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.41309454 eV
energy without entropy = -410.38492468 energy(sigma->0) = -410.40370459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10690
total energy-change (2. order) :-0.7516769E+00 (-0.8791548E-02)
number of electron 674.0000010 magnetization 22.5045144
augmentation part 200.0214686 magnetization 16.9691431
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.183045 electrons x Angstroem
Tr[quadrupol] -14408.521199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000980 eV
added-field ion interaction 6.468947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52167E+00 rms(broyden)= 0.52167E+00
rms(prec ) = 0.53652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8793
5.9696 2.3012 1.6095 1.6095 0.7380 0.7380 0.6880 0.6880 0.5569 0.5569
0.3469 0.1212 0.2864 0.2627 0.2559 0.2559 0.1855 0.1884 0.1884 0.0382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.12027083
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403492.71003260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.55014502
PAW double counting = 61687.92117925 -60063.33581199
entropy T*S EENTRO = -0.02862830
eigenvalues EBANDS = -2410.00059891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.16477146 eV
energy without entropy = -411.13614316 energy(sigma->0) = -411.15522870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10601
total energy-change (2. order) :-0.3447636E+00 (-0.3084354E-02)
number of electron 674.0000010 magnetization 23.2233218
augmentation part 200.0089109 magnetization 18.0987215
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.149163 electrons x Angstroem
Tr[quadrupol] -14408.898708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000651 eV
added-field ion interaction 4.826496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53178E+00 rms(broyden)= 0.53178E+00
rms(prec ) = 0.54619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9063
5.7476 2.2897 1.5647 1.5647 1.1169 0.7476 0.7476 0.6893 0.6893 0.5621
0.5621 0.4633 0.4633 0.1212 0.3259 0.2950 0.2789 0.2377 0.2086 0.1846
0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.47814835
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403498.33343881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.24775228
PAW double counting = 61676.57080975 -60051.94701838
entropy T*S EENTRO = -0.02811278
eigenvalues EBANDS = -2402.81638073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.50953507 eV
energy without entropy = -411.48142229 energy(sigma->0) = -411.50016414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10152
total energy-change (2. order) : 0.1486791E+00 (-0.1157459E-02)
number of electron 674.0000010 magnetization 26.2338266
augmentation part 200.0206149 magnetization 20.7110310
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.177721 electrons x Angstroem
Tr[quadrupol] -14408.598572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000924 eV
added-field ion interaction 5.750524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52132E+00 rms(broyden)= 0.52132E+00
rms(prec ) = 0.53481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9564
5.6564 2.5893 2.3038 1.5340 1.5340 0.7756 0.7756 0.7346 0.5728 0.5728
0.6106 0.6106 0.6293 0.1212 0.3538 0.3099 0.2958 0.2575 0.2382 0.2080
0.1846 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.40190309
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403494.11368418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37559272
PAW double counting = 61684.37824305 -60059.78386662
entropy T*S EENTRO = -0.02880224
eigenvalues EBANDS = -2407.90894699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.36085594 eV
energy without entropy = -411.33205369 energy(sigma->0) = -411.35125519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12858
total energy-change (2. order) : 0.2671474E+00 (-0.9913523E-02)
number of electron 674.0000010 magnetization 28.6713053
augmentation part 200.0626569 magnetization 21.4217515
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.252564 electrons x Angstroem
Tr[quadrupol] -14407.684736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001866 eV
added-field ion interaction 7.418695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51325E+00 rms(broyden)= 0.51325E+00
rms(prec ) = 0.52627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0022
5.8168 3.8079 2.3358 1.5479 1.5479 0.8357 0.8357 0.6868 0.6868 0.7419
0.5595 0.5595 0.6039 0.4134 0.1212 0.3075 0.2989 0.2989 0.2433 0.2366
0.2084 0.1846 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.06913265
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403481.29159974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.71214580
PAW double counting = 61700.90036219 -60076.37007536
entropy T*S EENTRO = -0.02369975
eigenvalues EBANDS = -2422.40867958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.09370855 eV
energy without entropy = -411.07000880 energy(sigma->0) = -411.08580863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12734
total energy-change (2. order) :-0.9319202E-01 (-0.7242019E-02)
number of electron 674.0000010 magnetization 32.9645981
augmentation part 200.0802906 magnetization 24.4542952
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.274634 electrons x Angstroem
Tr[quadrupol] -14407.216595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002207 eV
added-field ion interaction 8.066946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50433E+00 rms(broyden)= 0.50432E+00
rms(prec ) = 0.51287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
6.1301 6.1586 2.4090 1.5561 1.5561 0.9945 0.9945 0.7158 0.7158 0.5606
0.5606 0.6528 0.6371 0.5109 0.1212 0.3301 0.3301 0.2983 0.2585 0.2380
0.2084 0.1716 0.1846 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.71704275
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403475.09446504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.81637849
PAW double counting = 61708.82596849 -60084.27103026
entropy T*S EENTRO = -0.01206594
eigenvalues EBANDS = -2429.48743430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.18690056 eV
energy without entropy = -411.17483463 energy(sigma->0) = -411.18287859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14239
total energy-change (2. order) : 0.2306259E-01 (-0.1524444E-01)
number of electron 674.0000010 magnetization 32.0962024
augmentation part 200.0765964 magnetization 22.2510002
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.327581 electrons x Angstroem
Tr[quadrupol] -14406.279065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003139 eV
added-field ion interaction 9.622211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63024E+00 rms(broyden)= 0.63023E+00
rms(prec ) = 0.63762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0515
6.1786 5.8863 2.4033 1.5585 1.5585 0.9896 0.9896 0.7156 0.7156 0.5606
0.5606 0.6660 0.6238 0.5154 0.1212 0.3299 0.3299 0.2983 0.2584 0.2380
0.2083 0.1716 0.1846 0.1839 0.0406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.27137487
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403462.44526421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.34209724
PAW double counting = 61723.39155906 -60098.74069335
entropy T*S EENTRO = -0.01306336
eigenvalues EBANDS = -2444.28855345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.16383797 eV
energy without entropy = -411.15077462 energy(sigma->0) = -411.15948352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) :-0.3198206E+00 (-0.6169455E-03)
number of electron 674.0000010 magnetization 21.4135696
augmentation part 200.0730020 magnetization 11.7814748
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.302273 electrons x Angstroem
Tr[quadrupol] -14406.601367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002673 eV
added-field ion interaction 8.878824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60371E+00 rms(broyden)= 0.60371E+00
rms(prec ) = 0.61187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0202
7.9780 2.3024 1.9396 1.9396 1.6086 1.6086 1.0276 1.0276 0.7255 0.7255
0.5620 0.5620 0.6224 0.6224 0.5513 0.4241 0.1212 0.3209 0.3209 0.2956
0.2559 0.2379 0.2081 0.1846 0.1717 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.52845412
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403467.11230876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.96155746
PAW double counting = 61716.57222698 -60091.90214234
entropy T*S EENTRO = -0.01418789
eigenvalues EBANDS = -2438.83596341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.48365859 eV
energy without entropy = -411.46947070 energy(sigma->0) = -411.47892929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16817
total energy-change (2. order) :-0.9083850E+00 (-0.7287028E-01)
number of electron 674.0000010 magnetization 11.6781422
augmentation part 200.0174744 magnetization 5.9396412
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.079340 electrons x Angstroem
Tr[quadrupol] -14411.451510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000184 eV
added-field ion interaction -2.093778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54431E+00 rms(broyden)= 0.54428E+00
rms(prec ) = 0.56306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
12.2120 2.1726 2.1726 2.1975 1.8765 1.8765 1.0990 1.0990 0.7344 0.7344
0.5647 0.5647 0.6379 0.6379 0.6062 0.5835 0.1212 0.3583 0.3169 0.2933
0.2933 0.2517 0.2379 0.2081 0.1846 0.1717 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.55834176
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403537.14913091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.68394133
PAW double counting = 61649.68124834 -60025.28323493
entropy T*S EENTRO = -0.02873865
eigenvalues EBANDS = -2357.17317575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.39204358 eV
energy without entropy = -412.36330493 energy(sigma->0) = -412.38246403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16624
total energy-change (2. order) :-0.5699490E+00 (-0.5295516E-01)
number of electron 674.0000010 magnetization 6.3944540
augmentation part 199.9413842 magnetization 4.6324599
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.471534 electrons x Angstroem
Tr[quadrupol] -14416.063156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006505 eV
added-field ion interaction -12.443709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54694E+00 rms(broyden)= 0.54690E+00
rms(prec ) = 0.56257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
14.9578 2.0821 2.0821 2.1663 1.9712 1.9712 1.1298 1.1298 0.7393 0.7393
0.5652 0.5652 0.6427 0.6427 0.6408 0.5562 0.1212 0.3756 0.3118 0.2987
0.2987 0.2700 0.2555 0.2378 0.2081 0.1846 0.1717 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.20209002
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403595.48770410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.99182408
PAW double counting = 61606.97752681 -59983.19296999
entropy T*S EENTRO = -0.00054626
eigenvalues EBANDS = -2287.77091837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.96199258 eV
energy without entropy = -412.96144632 energy(sigma->0) = -412.96181049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15070
total energy-change (2. order) :-0.1061143E+01 (-0.1392237E-01)
number of electron 674.0000010 magnetization 5.4509559
augmentation part 199.9636067 magnetization 4.4312234
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.588390 electrons x Angstroem
Tr[quadrupol] -14417.100772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010128 eV
added-field ion interaction -33.082879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39157E+00 rms(broyden)= 0.39156E+00
rms(prec ) = 0.41375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2401
15.2861 2.0792 2.0792 2.1517 1.9648 1.9648 1.1399 1.1399 0.7410 0.7410
0.6561 0.6298 0.6298 0.5659 0.5659 0.5303 0.3807 0.1212 0.3162 0.2884
0.2772 0.2772 0.2683 0.2376 0.2080 0.1717 0.1846 0.1836 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.55929675
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403614.55792168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86220000
PAW double counting = 61580.71754360 -59957.27900202
entropy T*S EENTRO = 0.01476377
eigenvalues EBANDS = -2247.65872124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02313557 eV
energy without entropy = -414.03789934 energy(sigma->0) = -414.02805683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11181
total energy-change (2. order) :-0.4385112E+00 (-0.1332220E-02)
number of electron 674.0000010 magnetization 5.6794745
augmentation part 199.9947668 magnetization 4.7759687
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.577727 electrons x Angstroem
Tr[quadrupol] -14416.716804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009764 eV
added-field ion interaction -41.101954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33909E+00 rms(broyden)= 0.33909E+00
rms(prec ) = 0.36126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2303
15.2558 2.1826 2.1826 2.0793 1.9582 1.9582 1.1278 1.1278 0.7392 0.7392
0.5988 0.5988 0.5652 0.5652 0.6663 0.6256 0.6256 0.5067 0.1212 0.3573
0.3183 0.2929 0.2929 0.2522 0.2380 0.2081 0.1717 0.1846 0.1814 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.54058473
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403610.93266119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.37291667
PAW double counting = 61583.52093984 -59960.26513241
entropy T*S EENTRO = 0.01054169
eigenvalues EBANDS = -2243.02754129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.46164672 eV
energy without entropy = -414.47218841 energy(sigma->0) = -414.46516062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10973
total energy-change (2. order) :-0.3070571E+00 (-0.1145187E-02)
number of electron 674.0000010 magnetization 4.9857978
augmentation part 200.0239185 magnetization 4.0911347
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.548590 electrons x Angstroem
Tr[quadrupol] -14416.207658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008804 eV
added-field ion interaction -43.939338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32215E+00 rms(broyden)= 0.32215E+00
rms(prec ) = 0.34426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3141
17.5310 2.2842 2.2842 2.1656 2.1656 1.6947 1.2907 1.2907 0.9385 0.9385
0.7223 0.7223 0.5633 0.5633 0.6556 0.6556 0.6517 0.5307 0.1212 0.3646
0.3105 0.3105 0.3014 0.2755 0.2519 0.2379 0.2081 0.1846 0.1821 0.1717
0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.70416073
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403600.44119506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02768053
PAW double counting = 61604.08031479 -59981.07385916
entropy T*S EENTRO = 0.01036311
eigenvalues EBANDS = -2250.39487395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76870378 eV
energy without entropy = -414.77906689 energy(sigma->0) = -414.77215815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12927
total energy-change (2. order) :-0.5502269E+00 (-0.3790711E-02)
number of electron 674.0000010 magnetization 3.7460654
augmentation part 200.0831281 magnetization 2.9844047
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.554106 electrons x Angstroem
Tr[quadrupol] -14415.898158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008982 eV
added-field ion interaction -46.034398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26095E+00 rms(broyden)= 0.26095E+00
rms(prec ) = 0.28075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3554
19.5456 2.1010 2.1010 2.2802 2.2802 1.4892 1.4892 1.5072 1.0289 1.0289
0.7249 0.7249 0.6295 0.6295 0.5646 0.5646 0.5857 0.5857 0.4743 0.1212
0.3494 0.3181 0.2942 0.2942 0.2581 0.2379 0.2476 0.2081 0.1846 0.1822
0.1717 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.60892352
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403581.87249154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.31014118
PAW double counting = 61651.38495455 -60029.08881386
entropy T*S EENTRO = 0.00736662
eigenvalues EBANDS = -2265.98771635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31893064 eV
energy without entropy = -415.32629726 energy(sigma->0) = -415.32138618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11570
total energy-change (2. order) :-0.1208227E+00 (-0.1605056E-02)
number of electron 674.0000010 magnetization 2.6224162
augmentation part 200.1078650 magnetization 2.0642761
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.557956 electrons x Angstroem
Tr[quadrupol] -14416.080289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009108 eV
added-field ion interaction -44.689552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20468E+00 rms(broyden)= 0.20468E+00
rms(prec ) = 0.22536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
20.9871 2.4379 2.4379 1.9339 1.9339 1.6149 1.6149 1.5067 1.0875 1.0875
0.7360 0.7360 0.6502 0.6502 0.5634 0.5634 0.5861 0.5861 0.5610 0.1212
0.3524 0.3225 0.3225 0.2968 0.2968 0.2521 0.2383 0.2367 0.2081 0.1846
0.1821 0.1717 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.95364368
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403574.40315456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06090895
PAW double counting = 61662.38804306 -60040.40197892
entropy T*S EENTRO = 0.00369423
eigenvalues EBANDS = -2274.35961500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.43975332 eV
energy without entropy = -415.44344755 energy(sigma->0) = -415.44098473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10812
total energy-change (2. order) :-0.1717817E+00 (-0.9477544E-03)
number of electron 674.0000010 magnetization 1.8632610
augmentation part 200.1207017 magnetization 1.5288465
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.552422 electrons x Angstroem
Tr[quadrupol] -14416.173746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008928 eV
added-field ion interaction -42.598044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18269E+00 rms(broyden)= 0.18269E+00
rms(prec ) = 0.21155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3806
21.5916 2.6094 2.6094 1.8978 1.8978 1.6201 1.6201 1.5380 1.1117 1.1117
0.7444 0.7444 0.6589 0.6589 0.5623 0.5623 0.5943 0.5943 0.5795 0.1212
0.3809 0.3633 0.3216 0.2983 0.2983 0.2527 0.2377 0.2460 0.2081 0.1846
0.1985 0.1822 0.1717 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.04533206
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403566.54729068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.79736462
PAW double counting = 61665.63470755 -60043.80281211
entropy T*S EENTRO = 0.00130790
eigenvalues EBANDS = -2284.05884962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61153503 eV
energy without entropy = -415.61284293 energy(sigma->0) = -415.61197100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10746
total energy-change (2. order) :-0.1415205E+00 (-0.7523574E-03)
number of electron 674.0000010 magnetization 1.4294661
augmentation part 200.1331587 magnetization 1.2557997
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.539159 electrons x Angstroem
Tr[quadrupol] -14416.132056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008504 eV
added-field ion interaction -38.358038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15270E+00 rms(broyden)= 0.15270E+00
rms(prec ) = 0.18253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3733
21.8551 2.7747 2.7747 1.8910 1.8910 1.6122 1.6122 1.5829 1.1197 1.1197
0.7526 0.7526 0.6604 0.6604 0.5614 0.5614 0.6283 0.6283 0.5978 0.4777
0.3735 0.1212 0.3340 0.3166 0.2976 0.2837 0.2532 0.2381 0.2450 0.2081
0.1846 0.1822 0.1717 0.1701 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.28576143
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403554.67155268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56724467
PAW double counting = 61672.66298968 -60050.96974426
entropy T*S EENTRO = -0.00070477
eigenvalues EBANDS = -2299.94575485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75305553 eV
energy without entropy = -415.75235076 energy(sigma->0) = -415.75282061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11106
total energy-change (2. order) :-0.1875176E+00 (-0.8396297E-03)
number of electron 674.0000010 magnetization 1.4015211
augmentation part 200.1514059 magnetization 1.3292069
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.499979 electrons x Angstroem
Tr[quadrupol] -14415.631329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007313 eV
added-field ion interaction -34.078885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12114E+00 rms(broyden)= 0.12114E+00
rms(prec ) = 0.14670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3783
22.0464 2.9918 2.9918 1.8901 1.8901 1.6695 1.5280 1.5280 1.1826 1.1826
0.8267 0.8267 0.7214 0.7214 0.7039 0.7039 0.5633 0.5633 0.5856 0.5377
0.4639 0.1212 0.3549 0.3152 0.3085 0.2949 0.2949 0.2518 0.2378 0.2408
0.2081 0.1846 0.1821 0.1717 0.1696 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.56610577
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403533.90434310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.27534362
PAW double counting = 61684.20379502 -60062.64765499
entropy T*S EENTRO = -0.00131989
eigenvalues EBANDS = -2324.75120476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94057309 eV
energy without entropy = -415.93925321 energy(sigma->0) = -415.94013313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12280
total energy-change (2. order) :-0.2047565E+00 (-0.1717542E-02)
number of electron 674.0000010 magnetization 1.3510188
augmentation part 200.1815763 magnetization 1.2868444
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.411771 electrons x Angstroem
Tr[quadrupol] -14414.421811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004960 eV
added-field ion interaction -25.609440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80231E-01 rms(broyden)= 0.80226E-01
rms(prec ) = 0.91044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3805
22.4618 2.9725 2.9725 2.1972 1.8962 1.8962 1.4756 1.4756 1.1633 1.1633
0.9658 0.9658 0.7275 0.7275 0.6558 0.6558 0.5634 0.5634 0.5748 0.5748
0.5747 0.1212 0.3761 0.3350 0.3290 0.3011 0.3011 0.2786 0.2517 0.2379
0.2402 0.2081 0.1846 0.1821 0.1717 0.1693 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.03790366
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403494.23031249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91486559
PAW double counting = 61704.41379516 -60083.02886507
entropy T*S EENTRO = -0.00154503
eigenvalues EBANDS = -2372.56987670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14532964 eV
energy without entropy = -416.14378461 energy(sigma->0) = -416.14481463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11237
total energy-change (2. order) :-0.1047564E+00 (-0.6576817E-03)
number of electron 674.0000010 magnetization 1.3320869
augmentation part 200.1981975 magnetization 1.2535163
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.352705 electrons x Angstroem
Tr[quadrupol] -14413.543752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003639 eV
added-field ion interaction -19.831246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67144E-01 rms(broyden)= 0.67142E-01
rms(prec ) = 0.72732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3726
22.5448 3.0843 3.0843 2.3485 1.8997 1.8997 1.4779 1.4779 1.1798 1.1798
0.9952 0.9952 0.7316 0.7316 0.6344 0.6344 0.5629 0.5629 0.6294 0.6294
0.5767 0.4548 0.1212 0.3622 0.3622 0.3160 0.2963 0.2963 0.2786 0.2516
0.2378 0.2399 0.2081 0.1846 0.1821 0.1717 0.1693 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.81741837
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403467.55776321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72205652
PAW double counting = 61706.96964736 -60085.58261169
entropy T*S EENTRO = -0.00159638
eigenvalues EBANDS = -2404.93594228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25008606 eV
energy without entropy = -416.24848968 energy(sigma->0) = -416.24955393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10748
total energy-change (2. order) :-0.6459991E-01 (-0.3161799E-03)
number of electron 674.0000010 magnetization 1.1713868
augmentation part 200.2070144 magnetization 1.0675714
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.311009 electrons x Angstroem
Tr[quadrupol] -14412.922847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002830 eV
added-field ion interaction -16.558909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58897E-01 rms(broyden)= 0.58896E-01
rms(prec ) = 0.63936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
22.5285 3.5044 3.5044 2.4423 1.9123 1.9123 1.4909 1.4909 1.3086 1.3086
1.0024 1.0024 0.7346 0.7346 0.7584 0.7584 0.6658 0.6658 0.5629 0.5629
0.5662 0.5662 0.4044 0.1212 0.3538 0.3189 0.3061 0.2934 0.2934 0.2655
0.2516 0.2378 0.2398 0.2081 0.1846 0.1821 0.1717 0.1693 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.09056460
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403451.12568531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61519897
PAW double counting = 61706.30513566 -60084.88709822
entropy T*S EENTRO = -0.00167488
eigenvalues EBANDS = -2424.62983202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31468597 eV
energy without entropy = -416.31301108 energy(sigma->0) = -416.31412767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12841
total energy-change (2. order) :-0.1088895E+00 (-0.1277484E-02)
number of electron 674.0000010 magnetization 0.8579173
augmentation part 200.2271859 magnetization 0.7249117
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.207969 electrons x Angstroem
Tr[quadrupol] -14411.261924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001265 eV
added-field ion interaction -10.452299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51389E-01 rms(broyden)= 0.51385E-01
rms(prec ) = 0.54711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4030
22.5372 4.4332 3.0109 3.0109 1.9188 1.9188 1.4936 1.4936 1.5204 1.5204
1.0102 1.0102 0.7335 0.7335 0.7614 0.7614 0.6722 0.6722 0.5630 0.5630
0.5994 0.5994 0.4782 0.1212 0.3646 0.3482 0.3173 0.2979 0.2979 0.2890
0.2081 0.2566 0.2515 0.2379 0.2395 0.1846 0.1821 0.1717 0.1693 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.19873889
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403410.54736386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40448970
PAW double counting = 61715.28506740 -60093.89839483
entropy T*S EENTRO = -0.00185622
eigenvalues EBANDS = -2471.18296179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42357547 eV
energy without entropy = -416.42171926 energy(sigma->0) = -416.42295673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11916
total energy-change (2. order) :-0.7780856E-01 (-0.6966709E-03)
number of electron 674.0000010 magnetization 0.4365600
augmentation part 200.2381254 magnetization 0.3220191
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.142690 electrons x Angstroem
Tr[quadrupol] -14410.029164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000596 eV
added-field ion interaction -6.319989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45946E-01 rms(broyden)= 0.45944E-01
rms(prec ) = 0.50189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
22.6835 7.0756 2.9257 2.9257 1.9208 1.9208 1.5370 1.5370 1.5724 1.5724
1.0442 1.0442 0.7339 0.7339 0.8172 0.8172 0.6712 0.6712 0.5630 0.5630
0.6462 0.6462 0.5222 0.1212 0.3967 0.3527 0.3326 0.3146 0.2996 0.2996
0.2804 0.2081 0.2526 0.2481 0.2377 0.2397 0.1846 0.1821 0.1717 0.1693
0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.33171875
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403381.07932612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26435046
PAW double counting = 61719.60951182 -60098.22269789
entropy T*S EENTRO = -0.00202030
eigenvalues EBANDS = -2504.72162598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50138403 eV
energy without entropy = -416.49936373 energy(sigma->0) = -416.50071060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11822
total energy-change (2. order) :-0.9500326E-01 (-0.7228559E-03)
number of electron 674.0000010 magnetization 0.0978869
augmentation part 200.2463587 magnetization 0.0396956
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.092125 electrons x Angstroem
Tr[quadrupol] -14408.930859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction -3.805511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37988E-01 rms(broyden)= 0.37987E-01
rms(prec ) = 0.41724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
23.0820 8.2045 2.7817 2.7817 1.9197 1.9197 2.1338 1.5490 1.5490 1.2102
1.2102 1.0457 1.0457 0.7348 0.7348 0.7277 0.7277 0.6726 0.6726 0.5630
0.5630 0.6151 0.5402 0.5402 0.1212 0.3751 0.3564 0.3207 0.3168 0.2962
0.2962 0.2771 0.2081 0.2516 0.2458 0.2378 0.2391 0.1846 0.1821 0.1717
0.1693 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.84654387
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403356.40010770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12620416
PAW double counting = 61724.48776070 -60103.11314356
entropy T*S EENTRO = -0.00177294
eigenvalues EBANDS = -2531.86057706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59638729 eV
energy without entropy = -416.59461435 energy(sigma->0) = -416.59579631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4216763E-01 (-0.2251889E-03)
number of electron 674.0000010 magnetization -0.1367690
augmentation part 200.2488177 magnetization -0.1252554
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.088045 electrons x Angstroem
Tr[quadrupol] -14408.744778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction -3.111577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36186E-01 rms(broyden)= 0.36186E-01
rms(prec ) = 0.39515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
23.2774 8.5738 2.7606 2.7606 2.4210 1.9188 1.9188 1.5458 1.5458 1.2670
1.2670 1.1004 1.1004 0.7350 0.7350 0.7563 0.7563 0.6774 0.6774 0.5630
0.5630 0.5876 0.5876 0.5502 0.1212 0.3979 0.3979 0.3505 0.3178 0.3034
0.2999 0.2999 0.2758 0.2081 0.2520 0.2450 0.2377 0.2394 0.1846 0.1821
0.1717 0.1693 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.54050023
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403351.89806789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07451687
PAW double counting = 61728.30449474 -60106.97733894
entropy T*S EENTRO = -0.00179718
eigenvalues EBANDS = -2536.99956800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63855492 eV
energy without entropy = -416.63675774 energy(sigma->0) = -416.63795586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11133
total energy-change (2. order) :-0.3125324E-01 (-0.1871741E-03)
number of electron 674.0000010 magnetization -0.1434089
augmentation part 200.2461041 magnetization -0.0800159
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.101258 electrons x Angstroem
Tr[quadrupol] -14408.743902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000300 eV
added-field ion interaction -3.276411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32674E-01 rms(broyden)= 0.32673E-01
rms(prec ) = 0.35551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5049
23.3380 9.5766 2.9271 2.9271 2.5922 1.9197 1.9197 1.5600 1.5600 1.4532
1.4532 1.1191 1.1191 0.8579 0.8579 0.7336 0.7336 0.6718 0.6718 0.5630
0.5630 0.6269 0.6269 0.5866 0.5191 0.1212 0.3856 0.3578 0.3282 0.3221
0.2989 0.2977 0.2977 0.2743 0.2081 0.2518 0.2448 0.2378 0.2393 0.1846
0.1821 0.1717 0.1693 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.37559222
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403352.97138069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05171387
PAW double counting = 61730.34301508 -60109.04074174
entropy T*S EENTRO = -0.00156317
eigenvalues EBANDS = -2535.74514897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66980816 eV
energy without entropy = -416.66824500 energy(sigma->0) = -416.66928711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11773
total energy-change (2. order) :-0.5025400E-01 (-0.2639029E-03)
number of electron 674.0000010 magnetization -0.0101672
augmentation part 200.2374003 magnetization 0.0522103
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.116340 electrons x Angstroem
Tr[quadrupol] -14408.680749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000396 eV
added-field ion interaction -3.764440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25968E-01 rms(broyden)= 0.25968E-01
rms(prec ) = 0.28681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
23.2758 8.6713 2.8909 1.7790 1.7790 2.0292 1.8914 1.8914 1.4580 1.4580
0.9658 0.9658 0.9025 0.9025 0.7020 0.7020 0.6094 0.6094 0.5737 0.5737
0.5045 0.3906 0.3812 0.1500 0.3553 0.1661 0.1695 0.1719 0.1832 0.1822
0.2087 0.3178 0.3088 0.2969 0.2881 0.2691 0.2510 0.2371 0.2393 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.88746784
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403354.84003233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02183379
PAW double counting = 61731.49326438 -60110.18641529
entropy T*S EENTRO = -0.00156759
eigenvalues EBANDS = -2533.41331822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72006216 eV
energy without entropy = -416.71849458 energy(sigma->0) = -416.71953963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12090
total energy-change (2. order) : 0.2312467E-01 (-0.2352455E-03)
number of electron 674.0000010 magnetization 0.0132861
augmentation part 200.2233310 magnetization 0.0434011
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.153605 electrons x Angstroem
Tr[quadrupol] -14409.038129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000690 eV
added-field ion interaction -5.886799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10455E-01 rms(broyden)= 0.10450E-01
rms(prec ) = 0.11585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
23.0780 9.5255 2.8659 1.7782 1.7782 2.2199 2.2199 1.5059 1.5059 1.2202
1.2202 1.1418 0.9048 0.9048 0.7222 0.7222 0.6477 0.6477 0.6198 0.6198
0.5594 0.1446 0.3916 0.3704 0.3704 0.1661 0.1695 0.1719 0.1835 0.1822
0.3304 0.2089 0.3071 0.3154 0.2943 0.2745 0.2587 0.2509 0.2371 0.2395
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.76481443
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403367.91361044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09957871
PAW double counting = 61721.48361565 -60100.06883825
entropy T*S EENTRO = -0.00150361
eigenvalues EBANDS = -2518.37969923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69693749 eV
energy without entropy = -416.69543388 energy(sigma->0) = -416.69643629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10676
total energy-change (2. order) :-0.2407756E-01 (-0.5086957E-04)
number of electron 674.0000010 magnetization 0.0392207
augmentation part 200.2165828 magnetization 0.0578342
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.166130 electrons x Angstroem
Tr[quadrupol] -14409.108081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000807 eV
added-field ion interaction -6.862491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83555E-02 rms(broyden)= 0.83539E-02
rms(prec ) = 0.91021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
22.9715 10.1121 2.8651 1.7804 1.7804 2.2684 2.2684 1.5389 1.5389 1.3313
1.2708 1.2708 0.9037 0.9037 0.7118 0.7118 0.6441 0.6441 0.6673 0.6673
0.5661 0.4660 0.3948 0.3948 0.3586 0.1565 0.1664 0.1696 0.1722 0.1833
0.1820 0.2085 0.3342 0.3101 0.3101 0.2944 0.2756 0.2539 0.2511 0.2371
0.2442 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.78900496
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403371.12813041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08601582
PAW double counting = 61720.42736620 -60099.00675652
entropy T*S EENTRO = -0.00165023
eigenvalues EBANDS = -2514.20557010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72101505 eV
energy without entropy = -416.71936481 energy(sigma->0) = -416.72046497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10853
total energy-change (2. order) :-0.2932692E-01 (-0.4196345E-04)
number of electron 674.0000010 magnetization 0.0340781
augmentation part 200.2139947 magnetization 0.0433953
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.177190 electrons x Angstroem
Tr[quadrupol] -14409.163719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000919 eV
added-field ion interaction -7.319347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72040E-02 rms(broyden)= 0.72031E-02
rms(prec ) = 0.85550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5100
22.9592 10.7349 2.8694 1.7821 1.7821 2.3136 2.3136 2.0797 1.5705 1.5705
1.2017 1.2017 0.9069 0.9069 0.7023 0.7023 0.7681 0.6339 0.6339 0.6254
0.6254 0.5719 0.3960 0.3788 0.3788 0.3439 0.1623 0.1669 0.1698 0.1729
0.1831 0.1819 0.2086 0.3277 0.3036 0.3036 0.2941 0.2752 0.2370 0.2511
0.2529 0.2441 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.33203807
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403373.08161336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06250609
PAW double counting = 61717.47698722 -60096.04127955
entropy T*S EENTRO = -0.00165137
eigenvalues EBANDS = -2511.81603431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75034197 eV
energy without entropy = -416.74869059 energy(sigma->0) = -416.74979151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.3912052E-01 (-0.4344246E-04)
number of electron 674.0000010 magnetization -0.0005083
augmentation part 200.2145407 magnetization 0.0055888
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.187066 electrons x Angstroem
Tr[quadrupol] -14409.130179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001024 eV
added-field ion interaction -8.843574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70563E-02 rms(broyden)= 0.70558E-02
rms(prec ) = 0.95200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5293
22.9596 11.4986 2.9270 2.9270 1.7809 1.7809 2.2985 2.2985 1.5802 1.5802
1.1903 1.1903 0.8995 0.8995 0.8593 0.7179 0.7179 0.6513 0.6513 0.6736
0.6736 0.5710 0.5223 0.3962 0.3962 0.3624 0.3444 0.1623 0.1669 0.1698
0.1729 0.1819 0.1831 0.2086 0.3115 0.3115 0.2954 0.2846 0.2724 0.2512
0.2370 0.2485 0.2439 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.80770620
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403373.92319982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02392293
PAW double counting = 61714.54508632 -60093.10019364
entropy T*S EENTRO = -0.00162346
eigenvalues EBANDS = -2509.45986627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78946249 eV
energy without entropy = -416.78783903 energy(sigma->0) = -416.78892134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10298
total energy-change (2. order) :-0.1967074E-01 (-0.2227364E-04)
number of electron 674.0000010 magnetization 0.0772472
augmentation part 200.2149263 magnetization 0.0857838
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.196565 electrons x Angstroem
Tr[quadrupol] -14409.210539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001130 eV
added-field ion interaction -8.706199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63173E-02 rms(broyden)= 0.63169E-02
rms(prec ) = 0.85865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
12.3923 10.3985 2.6623 2.2693 2.2693 1.5273 1.5273 1.9240 1.3430 1.3430
0.9243 0.7674 0.7674 0.7546 0.7546 0.6095 0.6095 0.6013 0.6013 0.4326
0.4326 0.3954 0.3954 0.3340 0.3340 0.1658 0.1691 0.1716 0.1820 0.2079
0.2079 0.3113 0.2997 0.2815 0.2710 0.2412 0.2412 0.2436 0.2534 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.94497443
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403375.30911627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00511220
PAW double counting = 61713.39820835 -60091.95678921
entropy T*S EENTRO = -0.00162461
eigenvalues EBANDS = -2508.20860337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80913324 eV
energy without entropy = -416.80750863 energy(sigma->0) = -416.80859170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9987
total energy-change (2. order) : 0.1367176E-02 (-0.6676079E-05)
number of electron 674.0000010 magnetization 0.0092540
augmentation part 200.2154193 magnetization 0.0003015
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.195472 electrons x Angstroem
Tr[quadrupol] -14409.261492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001118 eV
added-field ion interaction -8.074534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50432E-02 rms(broyden)= 0.50428E-02
rms(prec ) = 0.53346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2539
12.1843 11.2276 2.9418 2.2475 2.2475 1.6160 1.6160 2.0204 1.2409 1.2409
0.9231 0.8274 0.8274 0.7935 0.7935 0.6266 0.6266 0.6258 0.5538 0.5538
0.4543 0.3965 0.3965 0.1491 0.1817 0.1658 0.1700 0.1716 0.2027 0.3509
0.3303 0.3303 0.3127 0.2968 0.2270 0.2804 0.2721 0.2393 0.2439 0.2506
0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.57665200
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403375.94823871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01086871
PAW double counting = 61713.66369629 -60092.22079994
entropy T*S EENTRO = -0.00161782
eigenvalues EBANDS = -2508.20703183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80776606 eV
energy without entropy = -416.80614824 energy(sigma->0) = -416.80722679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8309
total energy-change (2. order) :-0.4639658E-02 (-0.4740209E-05)
number of electron 674.0000010 magnetization -0.0530777
augmentation part 200.2163556 magnetization -0.0504079
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.200654 electrons x Angstroem
Tr[quadrupol] -14409.234476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001178 eV
added-field ion interaction -9.485963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35308E-02 rms(broyden)= 0.35304E-02
rms(prec ) = 0.47706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
12.5334 10.9919 3.4622 2.2302 2.2302 1.6797 1.6797 1.9770 1.2466 1.2466
0.9240 0.9240 0.9223 0.8145 0.8145 0.6752 0.6752 0.6824 0.5678 0.5678
0.4750 0.4750 0.1324 0.3885 0.3885 0.3508 0.1659 0.1819 0.1695 0.1716
0.2071 0.3382 0.3179 0.3119 0.2969 0.2309 0.2799 0.2725 0.2398 0.2503
0.2517 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.16516226
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403376.61165498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00578234
PAW double counting = 61712.75800210 -60091.31685225
entropy T*S EENTRO = -0.00162846
eigenvalues EBANDS = -2506.12992198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81240572 eV
energy without entropy = -416.81077726 energy(sigma->0) = -416.81186290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8366
total energy-change (2. order) :-0.2545694E-02 (-0.5409848E-05)
number of electron 674.0000010 magnetization -0.0380147
augmentation part 200.2173269 magnetization -0.0238047
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.207898 electrons x Angstroem
Tr[quadrupol] -14409.244216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001264 eV
added-field ion interaction -11.069005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42329E-02 rms(broyden)= 0.42327E-02
rms(prec ) = 0.49435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
12.4349 11.3599 3.6719 2.2325 2.2325 1.6549 1.6549 1.9911 1.4397 1.4397
0.9476 0.9476 0.9292 0.8313 0.8313 0.6607 0.6607 0.7116 0.5684 0.5684
0.5676 0.4481 0.1324 0.3943 0.3943 0.3709 0.1659 0.1695 0.1716 0.1819
0.3440 0.2072 0.3269 0.3130 0.3056 0.2956 0.2299 0.2797 0.2724 0.2397
0.2503 0.2517 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.58203455
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403378.11052930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00484067
PAW double counting = 61712.54075058 -60091.10651085
entropy T*S EENTRO = -0.00159595
eigenvalues EBANDS = -2503.04264636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81495141 eV
energy without entropy = -416.81335546 energy(sigma->0) = -416.81441943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7590
total energy-change (2. order) :-0.1148021E-02 (-0.2925834E-05)
number of electron 674.0000010 magnetization -0.0130986
augmentation part 200.2166466 magnetization -0.0027488
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.210890 electrons x Angstroem
Tr[quadrupol] -14409.251771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001301 eV
added-field ion interaction -11.857551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23385E-02 rms(broyden)= 0.23381E-02
rms(prec ) = 0.24077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
12.2667 12.2667 4.0559 1.6473 1.6473 2.2702 2.2702 1.8060 1.7559 1.7559
0.9461 0.9461 0.9288 0.8509 0.8509 0.6498 0.6498 0.7343 0.7343 0.5834
0.5834 0.5011 0.5011 0.1211 0.3846 0.3846 0.1659 0.1694 0.1717 0.1819
0.3607 0.3334 0.3334 0.2080 0.3126 0.2296 0.2997 0.2946 0.2397 0.2440
0.2503 0.2521 0.2796 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.79345128
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403379.16430239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00645776
PAW double counting = 61712.86074878 -60091.42593561
entropy T*S EENTRO = -0.00161251
eigenvalues EBANDS = -2501.20361199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81609943 eV
energy without entropy = -416.81448693 energy(sigma->0) = -416.81556193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7361
total energy-change (2. order) :-0.8100865E-03 (-0.2388783E-05)
number of electron 674.0000010 magnetization -0.0068890
augmentation part 200.2161338 magnetization -0.0022463
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.213590 electrons x Angstroem
Tr[quadrupol] -14409.246595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001335 eV
added-field ion interaction -12.646615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10751E-02 rms(broyden)= 0.10746E-02
rms(prec ) = 0.11871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2205
11.3423 8.9510 3.5350 1.5742 1.5742 2.1997 2.1997 2.0341 1.4881 1.1786
0.8101 0.8101 0.8821 0.8821 0.8206 0.8206 0.6379 0.6379 0.5146 0.4943
0.1204 0.4156 0.1659 0.1693 0.1717 0.1817 0.3896 0.3750 0.3750 0.3441
0.3218 0.3005 0.2992 0.2403 0.2422 0.2439 0.2524 0.2818 0.2719 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.00435379
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403379.97129838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00767389
PAW double counting = 61713.25028445 -60091.81470777
entropy T*S EENTRO = -0.00163199
eigenvalues EBANDS = -2499.61028875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81690952 eV
energy without entropy = -416.81527753 energy(sigma->0) = -416.81636552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6577
total energy-change (2. order) :-0.3352777E-03 (-0.7137030E-06)
number of electron 674.0000010 magnetization -0.0024443
augmentation part 200.2161652 magnetization 0.0003393
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.214920 electrons x Angstroem
Tr[quadrupol] -14409.224771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001351 eV
added-field ion interaction -13.366578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89576E-03 rms(broyden)= 0.89515E-03
rms(prec ) = 0.10676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2226
11.4797 8.9220 3.9944 1.5754 1.5754 2.2191 2.2191 2.0992 1.5185 1.2491
0.8126 0.8126 0.8819 0.8819 0.9151 0.8688 0.6525 0.5963 0.5963 0.4743
0.4743 0.1242 0.3929 0.3929 0.3748 0.1659 0.1692 0.1719 0.1817 0.3402
0.3196 0.3018 0.2960 0.2396 0.2436 0.2436 0.2819 0.2724 0.2724 0.2708
0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.28437389
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403380.26346803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00784873
PAW double counting = 61713.28759904 -60091.85144670
entropy T*S EENTRO = -0.00163076
eigenvalues EBANDS = -2498.59922622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81724480 eV
energy without entropy = -416.81561404 energy(sigma->0) = -416.81670121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5896
total energy-change (2. order) :-0.2289622E-03 (-0.4428792E-06)
number of electron 674.0000010 magnetization 0.0039694
augmentation part 200.2162169 magnetization 0.0053184
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.216459 electrons x Angstroem
Tr[quadrupol] -14409.209742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001371 eV
added-field ion interaction -14.108113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62792E-03 rms(broyden)= 0.62707E-03
rms(prec ) = 0.79680E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
11.4436 8.8187 4.2223 1.6544 1.6544 2.2362 2.2362 2.1827 1.6547 1.3358
1.1101 0.8060 0.8060 0.8808 0.8808 0.7517 0.7517 0.6274 0.5800 0.5800
0.4842 0.1304 0.3960 0.3838 0.3744 0.3645 0.1660 0.1693 0.1716 0.1818
0.3435 0.2059 0.3257 0.3020 0.2953 0.2815 0.2720 0.2720 0.2521 0.2397
0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.54282020
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403380.69014334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00836766
PAW double counting = 61713.32378884 -60091.88769650
entropy T*S EENTRO = -0.00162922
eigenvalues EBANDS = -2497.43168663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81747376 eV
energy without entropy = -416.81584454 energy(sigma->0) = -416.81693069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4720
total energy-change (2. order) :-0.1062188E-03 (-0.2011718E-06)
number of electron 674.0000010 magnetization 0.0020961
augmentation part 200.2161437 magnetization 0.0015314
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.217629 electrons x Angstroem
Tr[quadrupol] -14409.158125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001386 eV
added-field ion interaction -15.483054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54608E-03 rms(broyden)= 0.54512E-03
rms(prec ) = 0.72804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2303
11.4477 8.8405 4.7521 1.6300 1.6300 2.2356 2.2356 2.2778 1.8282 1.3762
1.1926 0.8077 0.8077 0.8997 0.8997 0.8029 0.8029 0.6653 0.6172 0.6172
0.5131 0.4551 0.1298 0.3973 0.3763 0.3747 0.1660 0.1692 0.1720 0.1816
0.2049 0.3413 0.3269 0.3269 0.3008 0.2942 0.2813 0.2720 0.2720 0.2398
0.2439 0.2439 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.16786382
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403381.03138111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00897375
PAW double counting = 61713.35931409 -60091.92315321
entropy T*S EENTRO = -0.00163147
eigenvalues EBANDS = -2495.71627110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81757998 eV
energy without entropy = -416.81594851 energy(sigma->0) = -416.81703616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3853
total energy-change (2. order) :-0.8710126E-04 (-0.1045863E-06)
number of electron 674.0000010 magnetization 0.0022283
augmentation part 200.2161552 magnetization 0.0020497
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.218561 electrons x Angstroem
Tr[quadrupol] -14409.139080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001397 eV
added-field ion interaction -16.201436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30717E-03 rms(broyden)= 0.30546E-03
rms(prec ) = 0.35823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
11.4914 8.9557 4.8118 1.6225 1.6225 2.5116 2.2971 2.2971 1.9045 1.4006
1.4006 0.8110 0.8110 0.9019 0.9019 0.8442 0.8442 0.6829 0.6427 0.6427
0.5090 0.5090 0.1139 0.3920 0.3920 0.3849 0.3753 0.1659 0.1693 0.1718
0.1816 0.2045 0.3440 0.3314 0.3131 0.3010 0.2889 0.2813 0.2694 0.2714
0.2399 0.2437 0.2437 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.44947002
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403381.34966242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00943163
PAW double counting = 61713.24721936 -60091.81077242
entropy T*S EENTRO = -0.00163065
eigenvalues EBANDS = -2494.68042785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81766708 eV
energy without entropy = -416.81603643 energy(sigma->0) = -416.81712353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5538
total energy-change (2. order) :-0.1455521E-03 (-0.2567451E-06)
number of electron 674.0000010 magnetization 0.0016031
augmentation part 200.2161926 magnetization 0.0012953
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.217046 electrons x Angstroem
Tr[quadrupol] -14409.606088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001378 eV
added-field ion interaction -7.022987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17176E-02 rms(broyden)= 0.17172E-02
rms(prec ) = 0.25484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
10.3721 3.7100 3.7100 2.5596 2.5596 1.5674 1.5674 1.7751 1.7751 1.5033
0.8701 0.8701 0.9166 0.9070 0.7341 0.7341 0.7103 0.6379 0.6379 0.0467
0.5143 0.5143 0.4049 0.1659 0.1694 0.1813 0.3789 0.3736 0.2074 0.3291
0.2383 0.2438 0.2537 0.2537 0.3158 0.2701 0.2816 0.2983 0.2913 0.2913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.62793888
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403381.49760945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00949063
PAW double counting = 61713.16632980 -60091.72918675
entropy T*S EENTRO = -0.00162861
eigenvalues EBANDS = -2503.71185237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81781263 eV
energy without entropy = -416.81618402 energy(sigma->0) = -416.81726976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2650
total energy-change (2. order) :-0.6253817E-05 (-0.1800958E-07)
number of electron 674.0000010 magnetization 0.0016031
augmentation part 200.2161926 magnetization 0.0012953
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.216350 electrons x Angstroem
Tr[quadrupol] -14409.833736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001369 eV
added-field ion interaction -2.481915 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.16901883
Ewald energy TEWEN = 353443.36807193
-Hartree energ DENC = -403381.45777750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00941308
PAW double counting = 61713.20213109 -60091.76517103
entropy T*S EENTRO = -0.00162913
eigenvalues EBANDS = -2508.29250946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81781889 eV
energy without entropy = -416.81618976 energy(sigma->0) = -416.81727584
--------------------------------------------------------------------------------------------------------
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 -73.8098 2 -73.8013 3 -73.8018 4 -73.8101 5 -73.8106
6 -73.8113 7 -73.8071 8 -73.8167 9 -73.8190 10 -73.7997
11 -73.8109 12 -73.7990 13 -73.8145 14 -73.8075 15 -73.8136
16 -73.8042 17 -74.3226 18 -74.3356 19 -74.3211 20 -74.3236
21 -74.3198 22 -74.3343 23 -74.3237 24 -74.3418 25 -74.3262
26 -74.3223 27 -74.3268 28 -74.3224 29 -74.3320 30 -74.3287
31 -74.3299 32 -74.3353 33 -74.3580 34 -74.3246 35 -74.3478
36 -74.3299 37 -74.3203 38 -74.3128 39 -74.3229 40 -74.3238
41 -74.3305 42 -74.3260 43 -74.3298 44 -74.3256 45 -74.3150
46 -74.3242 47 -74.3482 48 -74.3139 49 -73.8416 50 -73.7902
51 -73.8390 52 -73.8042 53 -73.8674 54 -73.7821 55 -73.8197
56 -73.8097 57 -73.8071 58 -73.8081 59 -73.8076 60 -73.8087
61 -73.8221 62 -73.8487 63 -73.7971 64 -73.8160 65 -40.4898
66 -40.9891 67 -39.6644 68 -40.0726 69 -77.1178 70 -76.3654
71 -76.2643 72 -76.5368 73 -94.9690
E-fermi : -0.1578 XC(G=0): -5.1463 alpha+bet : -5.3875
Fermi energy: -0.1578118109
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5630 1.00000
2 -21.7670 1.00000
3 -20.8435 1.00000
4 -20.6394 1.00000
5 -10.8215 1.00000
6 -10.3205 1.00000
7 -9.7586 1.00000
8 -8.6088 1.00000
9 -8.3976 1.00000
10 -7.9279 1.00000
11 -7.9244 1.00000
12 -7.9228 1.00000
13 -7.9196 1.00000
14 -7.9158 1.00000
15 -7.9115 1.00000
16 -7.2931 1.00000
17 -7.2369 1.00000
18 -7.0069 1.00000
19 -6.9921 1.00000
20 -6.9885 1.00000
21 -6.9563 1.00000
22 -6.8526 1.00000
23 -6.8481 1.00000
24 -6.8470 1.00000
25 -6.8454 1.00000
26 -6.8380 1.00000
27 -6.8283 1.00000
28 -6.8249 1.00000
29 -6.8226 1.00000
30 -6.8135 1.00000
31 -6.6613 1.00000
32 -6.6037 1.00000
33 -6.3912 1.00000
34 -6.3867 1.00000
35 -6.3851 1.00000
36 -6.1123 1.00000
37 -6.1096 1.00000
38 -6.0899 1.00000
39 -6.0872 1.00000
40 -6.0833 1.00000
41 -6.0793 1.00000
42 -6.0780 1.00000
43 -6.0768 1.00000
44 -6.0761 1.00000
45 -6.0742 1.00000
46 -6.0701 1.00000
47 -6.0696 1.00000
48 -6.0662 1.00000
49 -6.0632 1.00000
50 -6.0622 1.00000
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spin component 2
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.670 0.000 0.000 -0.012 -0.000 -6.767 0.000 0.000
0.000 -6.551 -0.001 0.000 -0.011 0.000 -6.652 -0.001
0.000 -0.001 -6.544 0.001 0.000 0.000 -0.001 -6.645
-0.012 0.000 0.001 -6.553 0.000 -0.012 0.000 0.001
-0.000 -0.011 0.000 0.000 -6.670 -0.000 -0.010 0.000
-6.767 0.000 0.000 -0.012 -0.000 -6.849 0.000 0.000
0.000 -6.652 -0.001 0.000 -0.010 0.000 -6.737 -0.001
0.000 -0.001 -6.645 0.001 0.000 0.000 -0.001 -6.730
-0.012 0.000 0.001 -6.653 0.000 -0.012 0.000 0.000
-0.000 -0.010 0.000 0.000 -6.767 -0.000 -0.010 0.000
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036
-0.000 0.001 -0.054 -0.000 0.000 -0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72213
E6 (eV) : -19.9457
E8 (eV) : -17.7764
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65230 1353.65230 1353.65230
Ewald 388981.67737388418.62117************ -383.47373 -175.16452 49.80559
Hartree399247.75807398784.35580************ -264.34265 -166.92297 56.68295
E(xc) -2991.31344 -2991.51891 -3010.48583 -0.46099 -0.08854 -0.02738
Local ************************806429.51516 628.30809 334.16744 -108.71684
n-local 307.23256 305.49021 241.66450 0.66767 1.97031 0.54176
augment 3336.42077 3336.50077 3451.14497 0.49655 -0.23106 -0.45534
Kinetic 9863.88409 9854.02935 10174.42845 18.91262 4.04159 0.02650
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69538 -39.63462 -26.71370 0.02218 0.02337 -0.01958
-------------------------------------------------------------------------------------
Total -63.29433 -66.46026 4.81784 0.12974 -2.20438 -2.16234
in kB -32.79007 -34.43021 2.49592 0.06721 -1.14199 -1.12021
external pressure = -21.57 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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.565E+01 -.526E+02 -.262E+04 0.570E+01 0.527E+02 0.262E+04 -.525E-01 -.943E-01 0.893E+00 -.173E-03 0.393E-02 0.352E-01
-.372E+02 -.291E+02 -.261E+04 0.372E+02 0.292E+02 0.261E+04 -.167E-01 -.178E-01 0.897E+00 0.309E-02 0.812E-03 0.349E-01
-.527E+02 0.662E+02 -.285E+03 0.567E+02 -.728E+02 0.286E+03 -.373E+01 0.670E+01 -.173E+01 -.435E-04 0.861E-04 -.324E-02
-.549E+02 -.639E+02 -.264E+03 0.612E+02 0.711E+02 0.257E+03 -.460E+01 -.567E+01 0.540E+01 -.867E-05 0.663E-04 -.260E-02
-.344E+02 0.282E+02 -.319E+03 0.409E+02 -.314E+02 0.322E+03 -.670E+01 0.329E+01 -.280E+01 -.494E-03 0.169E-03 -.337E-02
0.196E+02 -.907E+02 -.333E+03 -.200E+02 0.982E+02 0.336E+03 0.282E+00 -.762E+01 -.276E+01 -.157E-03 -.252E-03 -.333E-02
-.218E+02 -.824E+02 -.174E+04 -.161E+02 0.882E+02 0.175E+04 0.362E+02 -.741E+01 -.118E+02 -.336E-03 -.918E-05 -.190E-01
0.161E+03 -.555E+01 -.183E+04 -.192E+03 -.164E+02 0.180E+04 0.317E+02 0.222E+02 0.231E+02 -.102E-02 0.275E-03 -.197E-01
-.189E+03 0.274E+03 -.158E+04 0.208E+03 -.315E+03 0.156E+04 -.189E+02 0.411E+02 0.132E+02 0.838E-04 0.113E-03 -.192E-01
0.273E+03 0.611E+01 -.162E+04 -.325E+03 -.905E+01 0.162E+04 0.504E+02 0.353E+01 0.156E+00 -.221E-03 0.270E-03 -.195E-01
-.182E+03 -.186E+03 -.168E+04 0.184E+03 0.190E+03 0.169E+04 -.126E+01 -.588E+01 -.438E+01 -.675E-04 0.159E-03 -.191E-01
-----------------------------------------------------------------------------------------------
-.835E+02 -.506E+02 -.239E+02 0.398E-12 -.114E-12 -.141E-10 0.835E+02 0.506E+02 0.190E+02 -.207E-02 0.101E-02 0.486E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00210 6.36580 0.01911 0.000910 -0.001549 -0.009720
9.61876 8.76634 0.01651 0.000189 -0.001445 -0.005173
8.23222 6.36660 0.01735 0.001467 0.000294 -0.007574
6.84439 8.76685 0.02532 0.000228 -0.002767 -0.007813
12.38749 3.96441 0.02015 0.002537 -0.000714 -0.009030
11.00376 1.56219 0.03057 0.001002 -0.000970 -0.000495
9.61775 3.96416 0.02090 0.001853 -0.001447 -0.009841
2.68856 1.56556 0.02150 0.001375 -0.001412 -0.003080
15.16032 8.76616 0.03079 0.002528 -0.000813 -0.006828
13.77222 6.36737 0.01622 0.002303 -0.001668 -0.004656
12.38744 8.76575 0.02322 0.003327 -0.001960 -0.002142
5.45905 6.36625 0.01524 0.002780 0.001909 -0.007507
8.23100 1.56251 0.02617 0.001985 -0.001666 -0.004820
6.84653 3.96361 0.01920 0.001553 -0.001216 -0.015361
5.46005 1.56302 0.02505 0.000634 -0.001684 -0.007366
4.07338 3.96412 0.01480 -0.000181 0.000512 -0.009965
12.38799 7.16090 2.31692 0.003130 0.000085 -0.006142
11.00386 4.75752 2.31496 0.002212 0.000794 -0.013682
9.61865 7.16382 2.31279 0.005604 -0.005012 -0.018140
13.77431 4.76027 2.30745 0.003303 -0.001241 -0.008460
11.00370 9.56097 2.32300 0.004124 0.005226 -0.008848
4.07727 2.36204 2.31783 0.004837 0.003928 0.003120
8.23428 9.56579 2.31335 -0.002673 0.005631 -0.011440
12.39255 2.35893 2.32253 -0.003701 0.000295 -0.005891
8.23162 4.76028 2.31000 -0.001567 -0.002555 -0.020151
6.84381 7.16110 2.31278 -0.001552 -0.005747 -0.018654
5.45859 4.75946 2.30561 -0.001796 -0.002543 -0.019101
15.16028 7.15907 2.31617 -0.001378 0.000975 -0.007332
9.61859 2.35644 2.32116 -0.002470 0.002231 -0.006214
13.77374 9.56059 2.32594 0.000667 0.000129 -0.004260
6.84609 2.35937 2.32047 -0.000404 0.000295 -0.013760
16.54719 9.55526 2.33381 -0.002622 0.005930 -0.008725
5.46068 3.15240 4.57043 0.000163 -0.007228 -0.015482
4.06911 5.55344 4.55355 -0.011532 -0.000333 -0.010625
2.68456 3.15289 4.57404 -0.007958 -0.003512 -0.019133
12.38431 5.55118 4.56707 0.003882 0.001910 -0.011781
6.84659 0.75664 4.58565 -0.003647 -0.007006 -0.011428
11.00239 7.95763 4.57879 0.003833 0.000538 -0.010578
4.07292 0.75842 4.58067 0.004049 0.008219 -0.010747
13.77370 7.96180 4.57616 0.002269 0.004027 -0.006548
9.62223 5.55281 4.56170 0.005445 0.009151 -0.052877
8.23824 3.15196 4.56909 -0.003338 -0.013016 -0.048922
6.84490 5.55435 4.55302 -0.008817 0.015839 -0.048055
11.00519 3.14719 4.57704 0.023087 -0.017456 -0.044988
8.23119 7.97354 4.55749 -0.002272 0.023385 -0.047884
1.30023 0.75503 4.58463 -0.005751 0.009405 -0.005969
5.45946 7.95119 4.58806 -0.001082 0.009154 -0.018000
9.61800 0.75288 4.58939 0.003434 0.001537 -0.011568
6.84408 3.93813 6.83346 -0.034504 -0.019110 -0.118479
5.45649 1.54471 6.88313 -0.011219 -0.026470 -0.005892
4.05488 3.93980 6.83892 -0.033581 -0.012394 -0.021047
8.23116 1.54865 6.88637 0.004599 -0.012200 -0.024530
5.45434 6.35027 6.84309 -0.013159 0.028949 -0.028418
15.15396 8.75402 6.89057 -0.003667 0.004434 -0.009953
13.75373 6.35938 6.84136 -0.007925 -0.001981 -0.003808
12.38444 8.75614 6.88468 -0.003916 -0.001654 -0.009300
2.68032 1.54550 6.88267 0.000223 0.000228 -0.013195
12.37854 3.95024 6.87522 0.020374 0.001513 -0.007352
10.99866 1.54900 6.88934 0.010251 -0.008978 -0.013119
9.62711 3.94576 6.85811 0.052609 -0.003076 -0.111649
9.61609 8.75698 6.87776 0.009800 0.018877 -0.009061
8.24551 6.37959 6.80519 0.048950 0.139610 -0.264996
6.84633 8.75643 6.88248 -0.005885 0.015377 -0.007971
11.00054 6.35369 6.87380 0.003768 0.004600 -0.005184
8.22265 4.05141 9.49358 0.200162 0.094078 -0.889102
8.21668 5.45238 8.71997 1.701284 1.535059 -1.590828
5.55317 4.88215 9.58409 -0.243069 0.094441 -0.081181
4.70418 6.18244 9.57135 -0.144937 -0.149131 -0.000915
7.72752 4.88373 9.28568 -1.750468 -1.674233 2.168985
4.71476 5.26490 9.22723 0.393244 0.198169 0.375211
8.46439 3.20430 11.05627 0.506087 0.755213 0.709075
6.43392 4.38403 11.53243 -1.395614 0.589625 0.732938
7.86431 4.46885 11.54733 0.664622 -1.597386 -0.116594
-----------------------------------------------------------------------------------
total drift: -0.000329 -0.000095 0.006126
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.5399467867 eV
energy without entropy= -454.5383176564 energy(sigma->0) = -454.53940374
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.203 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.203 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 0.375 0.214 7.202 7.792
9 0.376 0.215 7.202 7.792
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.366 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.835
30 0.366 0.273 7.197 7.836
31 0.366 0.274 7.197 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.276 7.193 7.836
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.194 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.197 7.836
41 0.367 0.274 7.199 7.840
42 0.366 0.274 7.198 7.839
43 0.367 0.275 7.199 7.841
44 0.366 0.274 7.198 7.838
45 0.366 0.274 7.202 7.842
46 0.365 0.274 7.197 7.836
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.198 7.836
49 0.368 0.216 7.218 7.802
50 0.375 0.213 7.205 7.793
51 0.367 0.213 7.211 7.790
52 0.375 0.214 7.203 7.793
53 0.365 0.216 7.209 7.790
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.208 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.377 0.217 7.214 7.808
61 0.376 0.216 7.201 7.793
62 0.386 0.228 7.226 7.839
63 0.375 0.214 7.204 7.793
64 0.375 0.216 7.203 7.794
65 1.148 0.687 0.368 2.202
66 1.232 0.774 0.396 2.403
67 1.150 0.626 0.343 2.119
68 1.172 0.621 0.347 2.140
69 0.148 0.645 0.000 0.794
70 0.148 0.637 0.000 0.785
71 0.154 0.624 0.000 0.778
72 0.154 0.628 0.000 0.782
73 0.523 0.696 0.106 1.325
--------------------------------------------------
tot 29.52 21.56 462.44 513.53
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): 5688.285
User time (sec): 4635.999
System time (sec): 1052.286
Elapsed time (sec): 5698.335
Maximum memory used (kb): 212760.
Average memory used (kb): N/A
Minor page faults: 165812
Major page faults: 0
Voluntary context switches: 3149