./iterations/neb0_image04_iter16_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 2024.09.18 15:04:34
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 0.660 0.662 0.001- 3 2.77 7 2.77 10 2.77 11 2.77 2 2.77 5 2.77 17 2.79 18 2.80
19 2.80
2 0.410 0.912 0.001- 11 2.77 15 2.77 4 2.77 1 2.77 3 2.77 8 2.77 23 2.79 21 2.80
19 2.80
3 0.410 0.662 0.002- 1 2.77 2 2.77 7 2.77 14 2.77 12 2.77 4 2.77 19 2.79 25 2.80
26 2.80
4 0.160 0.912 0.002- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.79 32 2.80
26 2.80
5 0.910 0.412 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.79 24 2.79
20 2.80
6 0.910 0.162 0.001- 5 2.77 8 2.77 7 2.77 13 2.77 9 2.77 4 2.77 29 2.79 24 2.80
32 2.80
7 0.660 0.412 0.001- 5 2.77 6 2.77 1 2.77 3 2.77 13 2.77 14 2.77 18 2.79 29 2.79
25 2.80
8 0.160 0.162 0.001- 4 2.77 6 2.77 5 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.80
22 2.80
9 0.910 0.912 0.002- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.79
28 2.80
10 0.910 0.662 0.001- 1 2.77 11 2.77 9 2.77 12 2.77 5 2.77 16 2.77 17 2.79 20 2.80
28 2.80
11 0.660 0.912 0.001- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 30 2.79 21 2.79
17 2.79
12 0.160 0.662 0.001- 14 2.77 16 2.77 9 2.77 10 2.77 3 2.77 4 2.77 28 2.80 26 2.80
27 2.80
13 0.660 0.162 0.001- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.79 30 2.80
31 2.80
14 0.410 0.412 0.002- 13 2.77 15 2.77 7 2.77 3 2.77 12 2.77 16 2.77 25 2.79 31 2.79
27 2.80
15 0.410 0.162 0.002- 11 2.77 2 2.77 16 2.77 14 2.77 13 2.77 8 2.77 31 2.79 22 2.79
21 2.79
16 0.160 0.412 0.002- 8 2.77 15 2.77 5 2.77 12 2.77 10 2.77 14 2.77 20 2.79 22 2.79
27 2.80
17 0.743 0.745 0.080- 40 2.76 38 2.76 36 2.76 30 2.77 18 2.77 21 2.77 19 2.77 20 2.77
28 2.77 10 2.79 1 2.79 11 2.79
18 0.743 0.495 0.080- 36 2.75 41 2.76 44 2.77 29 2.77 17 2.77 24 2.77 19 2.77 20 2.77
25 2.77 5 2.79 7 2.79 1 2.80
19 0.493 0.746 0.080- 38 2.76 45 2.76 21 2.77 23 2.77 41 2.77 17 2.77 25 2.77 26 2.77
18 2.77 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.080- 36 2.76 34 2.76 35 2.77 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77
18 2.77 16 2.79 10 2.80 5 2.80
21 0.493 0.995 0.080- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 31 2.77 22 2.77 17 2.77
30 2.77 11 2.79 15 2.79 2 2.80
22 0.244 0.246 0.080- 35 2.76 39 2.76 31 2.77 33 2.77 24 2.77 20 2.77 27 2.77 21 2.77
23 2.77 15 2.79 16 2.79 8 2.80
23 0.244 0.996 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 22 2.77 32 2.77
26 2.78 4 2.79 2 2.79 8 2.79
24 0.994 0.246 0.080- 35 2.76 46 2.76 44 2.76 22 2.77 23 2.77 20 2.77 18 2.77 29 2.77
32 2.78 5 2.79 8 2.80 6 2.80
25 0.493 0.496 0.080- 41 2.76 42 2.76 43 2.77 26 2.77 27 2.77 31 2.77 19 2.77 18 2.77
29 2.78 14 2.79 3 2.80 7 2.80
26 0.243 0.745 0.080- 45 2.76 32 2.77 28 2.77 25 2.77 27 2.77 47 2.77 43 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.243 0.496 0.081- 34 2.76 43 2.76 28 2.77 33 2.77 20 2.77 26 2.77 25 2.77 22 2.77
31 2.77 16 2.80 14 2.80 12 2.80
28 0.994 0.745 0.080- 40 2.76 34 2.76 27 2.77 20 2.77 26 2.77 32 2.77 47 2.77 17 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.743 0.246 0.080- 42 2.76 44 2.76 48 2.76 18 2.77 30 2.77 24 2.77 31 2.78 25 2.78
32 2.78 13 2.79 6 2.79 7 2.79
30 0.743 0.995 0.080- 37 2.76 48 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78
28 2.78 9 2.79 11 2.79 13 2.80
31 0.493 0.246 0.080- 42 2.76 37 2.76 33 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.79 14 2.79 13 2.80
32 0.994 0.995 0.080- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78
47 2.78 9 2.79 4 2.80 6 2.80
33 0.327 0.328 0.158- 31 2.76 27 2.77 22 2.77 43 2.77 34 2.77 37 2.77 42 2.77 35 2.77
39 2.78 51 2.78 49 2.80 50 2.80
34 0.077 0.578 0.158- 27 2.76 20 2.76 28 2.76 47 2.76 35 2.77 33 2.77 43 2.77 36 2.77
40 2.78 55 2.79 51 2.80 53 2.80
35 0.077 0.328 0.158- 24 2.76 22 2.76 20 2.77 51 2.77 34 2.77 36 2.77 39 2.77 33 2.77
46 2.77 44 2.78 58 2.80 57 2.81
36 0.827 0.578 0.158- 18 2.75 20 2.76 17 2.76 44 2.77 35 2.77 41 2.77 38 2.77 34 2.77
55 2.78 40 2.78 64 2.80 58 2.81
37 0.577 0.079 0.158- 30 2.76 21 2.76 31 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.828 0.158- 28 2.76 17 2.76 30 2.76 37 2.77 38 2.77 48 2.77 47 2.77 34 2.78
36 2.78 55 2.79 54 2.80 56 2.80
41 0.577 0.578 0.158- 25 2.76 18 2.76 42 2.76 44 2.77 36 2.77 19 2.77 43 2.77 38 2.78
45 2.78 64 2.80 62 2.80 60 2.83
42 0.577 0.328 0.158- 29 2.76 31 2.76 25 2.76 41 2.76 44 2.77 48 2.77 37 2.77 33 2.77
43 2.77 49 2.79 52 2.82 60 2.82
43 0.327 0.578 0.158- 47 2.76 27 2.76 25 2.77 33 2.77 26 2.77 34 2.77 41 2.77 45 2.77
42 2.77 53 2.80 62 2.80 49 2.81
44 0.827 0.328 0.158- 29 2.76 24 2.76 42 2.77 41 2.77 48 2.77 18 2.77 36 2.77 46 2.77
35 2.78 58 2.79 59 2.80 60 2.82
45 0.327 0.828 0.158- 26 2.76 19 2.76 23 2.77 39 2.77 47 2.77 38 2.77 46 2.77 43 2.77
41 2.78 63 2.80 61 2.80 62 2.82
46 0.077 0.078 0.158- 32 2.75 24 2.76 23 2.76 48 2.77 44 2.77 45 2.77 39 2.77 35 2.77
47 2.78 57 2.80 59 2.80 63 2.80
47 0.078 0.827 0.158- 43 2.76 34 2.76 26 2.77 28 2.77 45 2.77 40 2.77 46 2.78 32 2.78
48 2.79 63 2.79 54 2.79 53 2.80
48 0.827 0.079 0.158- 32 2.76 30 2.76 29 2.76 44 2.77 37 2.77 42 2.77 46 2.77 40 2.77
47 2.79 59 2.80 54 2.80 52 2.81
49 0.413 0.409 0.237- 52 2.75 60 2.75 50 2.78 62 2.78 42 2.79 53 2.80 33 2.80 51 2.81
43 2.81
50 0.411 0.160 0.237- 56 2.76 61 2.77 51 2.77 52 2.77 49 2.78 57 2.78 37 2.79 39 2.80
33 2.80
51 0.161 0.408 0.236- 57 2.75 58 2.76 35 2.77 50 2.77 33 2.78 53 2.79 34 2.80 55 2.80
49 2.81
52 0.661 0.161 0.238- 49 2.75 54 2.76 60 2.77 59 2.77 50 2.77 56 2.77 37 2.81 48 2.81
42 2.82
53 0.160 0.660 0.237- 68 2.58 54 2.79 63 2.79 55 2.79 62 2.79 51 2.79 47 2.80 49 2.80
43 2.80 34 2.80
54 0.909 0.912 0.237- 52 2.76 59 2.76 56 2.77 55 2.78 53 2.79 63 2.79 47 2.79 40 2.80
48 2.80
55 0.908 0.662 0.236- 64 2.75 56 2.76 58 2.77 36 2.78 54 2.78 40 2.79 53 2.79 34 2.79
51 2.80
56 0.660 0.911 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80
37 2.80
57 0.161 0.160 0.237- 51 2.75 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.81
58 0.910 0.410 0.237- 51 2.76 60 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80
36 2.81
59 0.911 0.161 0.237- 54 2.76 58 2.77 60 2.77 57 2.77 63 2.77 52 2.77 48 2.80 46 2.80
44 2.80
60 0.661 0.410 0.238- 49 2.75 58 2.76 52 2.77 59 2.77 62 2.77 64 2.78 42 2.82 44 2.82
41 2.83
61 0.411 0.910 0.237- 62 2.76 63 2.76 50 2.77 56 2.77 64 2.77 57 2.77 38 2.80 45 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.22 64 2.76 61 2.76 60 2.77 63 2.78 49 2.78 53 2.79 41 2.80
43 2.80 45 2.82
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 54 2.79 53 2.79 47 2.79 45 2.80
46 2.80
64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.78 41 2.80 36 2.80
38 2.81
65 0.597 0.343 0.325- 71 1.06 66 2.25
66 0.451 0.568 0.307- 69 1.00 62 2.22 65 2.25
67 0.247 0.508 0.325- 70 0.97 68 1.51
68 0.125 0.655 0.325- 70 0.98 67 1.51 53 2.58
69 0.436 0.578 0.341- 66 1.00
70 0.154 0.563 0.312- 67 0.97 68 0.98
71 0.617 0.346 0.361- 65 1.06
72 0.329 0.465 0.379-
73 0.456 0.470 0.382-
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660059050 0.662299510 0.001453190
0.410088530 0.912328320 0.001408840
0.410166400 0.662279470 0.001524760
0.160103350 0.912359450 0.001503100
0.910085560 0.412222290 0.001490620
0.910092820 0.162303520 0.001439790
0.660180960 0.412270810 0.001443390
0.160020680 0.162285650 0.001394590
0.910076970 0.912345950 0.001549580
0.910034530 0.662309620 0.001496490
0.660030590 0.912296250 0.001497300
0.160113030 0.662268170 0.001476920
0.660155730 0.162261430 0.001448530
0.410165680 0.412253950 0.001547550
0.410121080 0.162259730 0.001511160
0.160102770 0.412230680 0.001505800
0.743480530 0.745484530 0.080309300
0.743496280 0.495491630 0.080322500
0.493332140 0.745703690 0.080345860
0.993726150 0.495558640 0.080361330
0.493419220 0.995480940 0.080346730
0.243506130 0.245623640 0.080363270
0.243552020 0.995571960 0.080211560
0.993723870 0.245572290 0.080365790
0.493082380 0.495739160 0.080440940
0.243373700 0.745265100 0.080459890
0.243306690 0.495617270 0.080545150
0.993852990 0.745075380 0.080457100
0.743497250 0.245520280 0.080292460
0.743496760 0.995397640 0.080341150
0.493128170 0.245643670 0.080399080
0.993820790 0.994910340 0.080490270
0.327209830 0.328453590 0.158136960
0.077115610 0.578018510 0.157893700
0.077202570 0.328317070 0.157892000
0.827037620 0.577858380 0.157661130
0.577289490 0.078503540 0.157792180
0.577075820 0.828019010 0.157777410
0.327036510 0.078134350 0.157716830
0.826922620 0.828459590 0.157711730
0.577309340 0.577603890 0.157891070
0.577354700 0.328294480 0.157819730
0.326855620 0.578328560 0.158241380
0.826876580 0.328160160 0.157901620
0.326974610 0.828362190 0.157735020
0.076740920 0.078307410 0.157664760
0.077816210 0.826952320 0.158481820
0.826930500 0.078527080 0.157766720
0.413370700 0.408926750 0.237242360
0.411346660 0.159646320 0.236790410
0.160586330 0.408131160 0.236380480
0.660854440 0.160697480 0.237541100
0.160282250 0.660318660 0.237429500
0.909445020 0.911934140 0.236816730
0.908138050 0.661554520 0.236176430
0.660269020 0.910914150 0.236868290
0.160863520 0.159937820 0.236807930
0.910125330 0.410438210 0.236863640
0.910822780 0.160627010 0.236937970
0.661028450 0.410020740 0.238098480
0.410960290 0.910319740 0.236897970
0.412051650 0.660694730 0.237328720
0.161128600 0.911416260 0.236869440
0.660638990 0.660558050 0.236963900
0.596501970 0.342767280 0.325317980
0.451206770 0.568058320 0.307281200
0.246871010 0.508210290 0.325453980
0.125120100 0.655277100 0.324880630
0.436467890 0.577692480 0.341412670
0.154487260 0.563108810 0.312223360
0.617273390 0.345840220 0.360702870
0.328759640 0.465139060 0.379081730
0.456422720 0.469559040 0.381585550
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)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420549
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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
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)
0.66005905 0.66229951 0.00145319
0.41008853 0.91232832 0.00140884
0.41016640 0.66227947 0.00152476
0.16010335 0.91235945 0.00150310
0.91008556 0.41222229 0.00149062
0.91009282 0.16230352 0.00143979
0.66018096 0.41227081 0.00144339
0.16002068 0.16228565 0.00139459
0.91007697 0.91234595 0.00154958
0.91003453 0.66230962 0.00149649
0.66003059 0.91229625 0.00149730
0.16011303 0.66226817 0.00147692
0.66015573 0.16226143 0.00144853
0.41016568 0.41225395 0.00154755
0.41012108 0.16225973 0.00151116
0.16010277 0.41223068 0.00150580
0.74348053 0.74548453 0.08030930
0.74349628 0.49549163 0.08032250
0.49333214 0.74570369 0.08034586
0.99372615 0.49555864 0.08036133
0.49341922 0.99548094 0.08034673
0.24350613 0.24562364 0.08036327
0.24355202 0.99557196 0.08021156
0.99372387 0.24557229 0.08036579
0.49308238 0.49573916 0.08044094
0.24337370 0.74526510 0.08045989
0.24330669 0.49561727 0.08054515
0.99385299 0.74507538 0.08045710
0.74349725 0.24552028 0.08029246
0.74349676 0.99539764 0.08034115
0.49312817 0.24564367 0.08039908
0.99382079 0.99491034 0.08049027
0.32720983 0.32845359 0.15813696
0.07711561 0.57801851 0.15789370
0.07720257 0.32831707 0.15789200
0.82703762 0.57785838 0.15766113
0.57728949 0.07850354 0.15779218
0.57707582 0.82801901 0.15777741
0.32703651 0.07813435 0.15771683
0.82692262 0.82845959 0.15771173
0.57730934 0.57760389 0.15789107
0.57735470 0.32829448 0.15781973
0.32685562 0.57832856 0.15824138
0.82687658 0.32816016 0.15790162
0.32697461 0.82836219 0.15773502
0.07674092 0.07830741 0.15766476
0.07781621 0.82695232 0.15848182
0.82693050 0.07852708 0.15776672
0.41337070 0.40892675 0.23724236
0.41134666 0.15964632 0.23679041
0.16058633 0.40813116 0.23638048
0.66085444 0.16069748 0.23754110
0.16028225 0.66031866 0.23742950
0.90944502 0.91193414 0.23681673
0.90813805 0.66155452 0.23617643
0.66026902 0.91091415 0.23686829
0.16086352 0.15993782 0.23680793
0.91012533 0.41043821 0.23686364
0.91082278 0.16062701 0.23693797
0.66102845 0.41002074 0.23809848
0.41096029 0.91031974 0.23689797
0.41205165 0.66069473 0.23732872
0.16112860 0.91141626 0.23686944
0.66063899 0.66055805 0.23696390
0.59650197 0.34276728 0.32531798
0.45120677 0.56805832 0.30728120
0.24687101 0.50821029 0.32545398
0.12512010 0.65527710 0.32488063
0.43646789 0.57769248 0.34141267
0.15448726 0.56310881 0.31222336
0.61727339 0.34584022 0.36070287
0.32875964 0.46513906 0.37908173
0.45642272 0.46955904 0.38158555
position of ions in cartesian coordinates (Angst):
10.98943136 6.35909271 0.04221868
9.60405546 8.75975338 0.04093020
8.21878577 6.35890030 0.04429796
6.83266765 8.76005228 0.04366868
12.37515966 3.95796724 0.04330611
10.98982821 1.55836312 0.04182937
9.60476163 3.95843310 0.04193396
2.67375529 1.55819154 0.04051620
15.14747439 8.75992266 0.04501904
13.76094024 6.35918979 0.04347664
12.37495999 8.75944546 0.04350018
5.44640673 6.35879180 0.04290809
8.21856768 1.55795899 0.04208329
6.83277408 3.95827122 0.04496006
5.44644941 1.55794267 0.04390284
4.06022292 3.95804779 0.04374712
12.37544877 7.15779669 2.33317892
10.98980051 4.75748082 2.33356241
9.60329381 7.15990097 2.33424107
13.76444521 4.75812422 2.33469051
10.98888669 9.55814627 2.33426635
4.06132991 2.35836427 2.33474687
8.21913891 9.55902020 2.33033933
12.37863336 2.35787123 2.33482009
8.21485913 4.75985749 2.33700337
6.82959859 7.15568983 2.33755392
5.44494566 4.75868715 2.34003093
15.14903478 7.15386823 2.33747286
9.60410785 2.35737185 2.33268967
13.76100928 9.55734646 2.33410423
6.82897522 2.35855659 2.33578724
16.53362512 9.55266764 2.33843653
5.44850795 3.15365903 4.59426020
4.05918906 5.54986564 4.58719291
2.67594599 3.15234823 4.58714352
12.37261076 5.54832815 4.58043619
6.83553048 0.75375458 4.58424351
10.98806228 7.95025449 4.58381441
4.05895445 0.75020979 4.58205441
13.76053078 7.95448474 4.58190624
9.60248786 5.54588465 4.58711650
8.22095678 3.15213133 4.58504390
6.82975000 5.55284260 4.59729385
10.98663600 3.15084165 4.58742301
8.21711789 7.95354955 4.58258287
1.28491194 0.75187143 4.58054165
5.44690840 7.94001263 4.60427922
9.60340557 0.75398060 4.58350384
6.84986365 3.92632499 6.89246292
5.44554999 1.53284992 6.87933268
4.04285862 3.91868610 6.86742322
8.21764453 1.54294267 6.90114203
5.43747585 6.34007351 6.89789979
15.13818518 8.75596865 6.88009734
13.73572830 6.35193967 6.86149508
12.36994184 8.74617518 6.88159528
2.67008469 1.53564877 6.87984168
12.36571063 3.94083733 6.88146019
10.98862755 1.54226605 6.88361965
9.60168452 3.93682897 6.91733527
9.60258612 8.74046793 6.88245756
8.23090242 6.34368436 6.89497188
6.83880597 8.75099620 6.88162869
10.98620740 6.34237202 6.88437298
8.51346985 3.29109244 9.45127216
8.15148606 5.45423252 8.92726019
5.55427168 4.87959949 9.45522329
5.01968902 6.29166679 9.43856609
8.04148406 5.54673525 9.91886174
4.83434954 5.40670962 9.07084186
8.76079516 3.32059739 10.47928859
6.22339946 4.46604952 11.01323881
7.66328904 4.50848812 11.08598082
--------------------------------------------------------------------------------------------------------
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 4611 (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 : 9008
total energy-change (2. order) : 0.4230500E+04 (-0.2539381E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14313.887846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012016 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66435375
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405936.22430275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.37908735
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00304888
eigenvalues EBANDS = 2473.67713227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.49998613 eV
energy without entropy = 4230.49693725 energy(sigma->0) = 4230.49896984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4334509E+04 (-0.3929792E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14313.887846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012016 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66435375
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405936.22430275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.37908735
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00028263
eigenvalues EBANDS = -1860.82827349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.00875115 eV
energy without entropy = -104.00846851 energy(sigma->0) = -104.00865694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3218837E+03 (-0.3012189E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14313.887846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012016 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66435375
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405936.22430275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.37908735
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00566787
eigenvalues EBANDS = -2182.71796894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.89249609 eV
energy without entropy = -425.89816396 energy(sigma->0) = -425.89438538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.8527814E+01 (-0.8414703E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14313.887846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012016 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66435375
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405936.22430275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.37908735
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01093674
eigenvalues EBANDS = -2191.25105223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.42031051 eV
energy without entropy = -434.43124725 energy(sigma->0) = -434.42395609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.2861402E+00 (-0.2854321E+00)
number of electron 674.0000010 magnetization 69.7896978
augmentation part 188.6759452 magnetization 54.5925911
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14313.887846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99980E+01 rms(broyden)= 0.99976E+01
rms(prec ) = 0.10066E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66435375
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405936.22430275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.37908735
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01113983
eigenvalues EBANDS = -2191.53739551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.70645070 eV
energy without entropy = -434.71759053 energy(sigma->0) = -434.71016398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.5621094E+02 (-0.1142095E+02)
number of electron 674.0000011 magnetization 66.5426355
augmentation part 198.6019346 magnetization 48.3569110
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.241126 electrons x Angstroem
Tr[quadrupol] -14304.300591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001701 eV
added-field ion interaction -0.184845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68625E+01 rms(broyden)= 0.68623E+01
rms(prec ) = 0.71047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0470
1.0470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46579187
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405194.33413221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.31839827
PAW double counting = 52100.82073827 -50392.14684131
entropy T*S EENTRO = 0.00046162
eigenvalues EBANDS = -2794.76866583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.49550640 eV
energy without entropy = -378.49596801 energy(sigma->0) = -378.49566027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10268
total energy-change (2. order) :-0.1820978E+03 (-0.2111914E+02)
number of electron 674.0000010 magnetization 64.1822238
augmentation part 191.5028333 magnetization 47.9895456
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -3.219712 electrons x Angstroem
Tr[quadrupol] -14324.154033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.303279 eV
added-field ion interaction -45.564044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10496E+02 rms(broyden)= 0.10496E+02
rms(prec ) = 0.12644E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8212
1.3552 0.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.78501440
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405955.14868241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.33977618
PAW double counting = 57097.51815218 -55433.13881268
entropy T*S EENTRO = 0.01107804
eigenvalues EBANDS = -2113.10853525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -560.59326663 eV
energy without entropy = -560.60434467 energy(sigma->0) = -560.59695931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) : 0.5013105E+02 (-0.1020742E+02)
number of electron 674.0000011 magnetization 62.5491065
augmentation part 198.3278761 magnetization 48.0121433
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 3.286700 electrons x Angstroem
Tr[quadrupol] -14323.365814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.316030 eV
added-field ion interaction 105.349933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86795E+01 rms(broyden)= 0.86785E+01
rms(prec ) = 0.10771E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7426
1.6027 0.4316 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1458.68624062
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405572.55440068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.50436345
PAW double counting = 59991.71986753 -58359.35750212
entropy T*S EENTRO = 0.00562175
eigenvalues EBANDS = -2566.61514592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.46221246 eV
energy without entropy = -510.46783421 energy(sigma->0) = -510.46408637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) : 0.1071568E+03 (-0.4782479E+01)
number of electron 674.0000011 magnetization 60.2460153
augmentation part 201.3471596 magnetization 48.4590436
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.221478 electrons x Angstroem
Tr[quadrupol] -14309.275899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043650 eV
added-field ion interaction -39.152533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46756E+01 rms(broyden)= 0.46743E+01
rms(prec ) = 0.63894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7724
1.8796 0.7248 0.3449 0.1401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.45615548
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405280.30184394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.94790844
PAW double counting = 61376.56633537 -59759.36070619
entropy T*S EENTRO = -0.00820800
eigenvalues EBANDS = -2593.75377309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.30538902 eV
energy without entropy = -403.29718102 energy(sigma->0) = -403.30265302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10526
total energy-change (2. order) :-0.2429857E+02 (-0.4898640E+01)
number of electron 674.0000011 magnetization 58.3545801
augmentation part 199.6388820 magnetization 43.7973391
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.560344 electrons x Angstroem
Tr[quadrupol] -14324.777873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.071228 eV
added-field ion interaction 63.980828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59021E+01 rms(broyden)= 0.59019E+01
rms(prec ) = 0.77460E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7378
2.1280 0.7867 0.3245 0.3245 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.56193812
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405587.01031825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.91219717
PAW double counting = 61835.56157614 -60218.22696194
entropy T*S EENTRO = -0.00420857
eigenvalues EBANDS = -2413.54692634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.60396076 eV
energy without entropy = -427.59975218 energy(sigma->0) = -427.60255790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9627
total energy-change (2. order) : 0.4791425E+02 (-0.1268385E+01)
number of electron 674.0000011 magnetization 57.6211905
augmentation part 200.7063986 magnetization 42.7576456
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.033337 electrons x Angstroem
Tr[quadrupol] -14320.551884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -0.372305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31142E+01 rms(broyden)= 0.31141E+01
rms(prec ) = 0.35422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6891
1.8378 0.8109 0.8109 0.2741 0.2741 0.1265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.27999994
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405585.93130344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.53482613
PAW double counting = 62441.86721243 -60829.94370553
entropy T*S EENTRO = 0.01440009
eigenvalues EBANDS = -2299.65987944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.68970689 eV
energy without entropy = -379.70410698 energy(sigma->0) = -379.69450692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10210
total energy-change (2. order) : 0.5044523E+01 (-0.7517876E+00)
number of electron 674.0000011 magnetization 56.4781823
augmentation part 201.0537595 magnetization 40.0284651
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.225891 electrons x Angstroem
Tr[quadrupol] -14316.885933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001493 eV
added-field ion interaction -1.521120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23184E+01 rms(broyden)= 0.23182E+01
rms(prec ) = 0.29199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6568
1.9432 0.7060 0.7060 0.5760 0.2705 0.2705 0.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.12972514
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405493.77203415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.76508345
PAW double counting = 61756.80605414 -60135.11357238
entropy T*S EENTRO = 0.00085797
eigenvalues EBANDS = -2397.61004078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.64518369 eV
energy without entropy = -374.64604165 energy(sigma->0) = -374.64546968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10229
total energy-change (2. order) :-0.2223667E+01 (-0.2616553E+00)
number of electron 674.0000011 magnetization 55.1790463
augmentation part 200.9023243 magnetization 39.3328388
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.113493 electrons x Angstroem
Tr[quadrupol] -14316.254544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000377 eV
added-field ion interaction 1.606104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16187E+01 rms(broyden)= 0.16186E+01
rms(prec ) = 0.18154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6338
2.0235 0.7298 0.7298 0.6942 0.2713 0.2713 0.1257 0.2246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.25806474
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405482.52302002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.05288670
PAW double counting = 61922.46910595 -60301.29845864
entropy T*S EENTRO = -0.00678188
eigenvalues EBANDS = -2409.96939027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.86885049 eV
energy without entropy = -376.86206861 energy(sigma->0) = -376.86658986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10284
total energy-change (2. order) :-0.1275288E+01 (-0.1205779E+00)
number of electron 674.0000011 magnetization 53.0214324
augmentation part 200.8322726 magnetization 36.5748440
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.067590 electrons x Angstroem
Tr[quadrupol] -14316.030660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction -0.754837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10843E+01 rms(broyden)= 0.10842E+01
rms(prec ) = 0.11690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6190
2.0466 0.7846 0.7846 0.5375 0.5375 0.2733 0.2733 0.1256 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89736721
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405488.21324969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.05281128
PAW double counting = 62159.60828562 -60540.40936562
entropy T*S EENTRO = -0.00694432
eigenvalues EBANDS = -2399.22178592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.14413851 eV
energy without entropy = -378.13719419 energy(sigma->0) = -378.14182373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10382
total energy-change (2. order) :-0.5060669E+01 (-0.1078682E+00)
number of electron 674.0000011 magnetization 50.5118472
augmentation part 200.8058196 magnetization 33.9418910
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.105087 electrons x Angstroem
Tr[quadrupol] -14316.159307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000323 eV
added-field ion interaction -1.173610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11450E+01 rms(broyden)= 0.11450E+01
rms(prec ) = 0.13980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6945
2.0660 0.9759 0.9759 0.6913 0.6913 0.6713 0.2717 0.2717 0.1256 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.47840465
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405502.02814101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.28058444
PAW double counting = 62209.75885087 -60590.65897755
entropy T*S EENTRO = 0.00330390
eigenvalues EBANDS = -2387.18757525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20480703 eV
energy without entropy = -383.20811093 energy(sigma->0) = -383.20590833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11043
total energy-change (2. order) :-0.3835684E+01 (-0.1600605E+00)
number of electron 674.0000011 magnetization 47.7431092
augmentation part 200.4675533 magnetization 32.2150537
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.020085 electrons x Angstroem
Tr[quadrupol] -14317.021046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.104453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10287E+01 rms(broyden)= 0.10287E+01
rms(prec ) = 0.11461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7026
2.0398 1.4025 0.8451 0.8451 0.7366 0.7366 0.2724 0.2724 0.1256 0.2510
0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75677933
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405536.25961078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.11792708
PAW double counting = 62200.44013674 -60580.52970509
entropy T*S EENTRO = 0.00987456
eigenvalues EBANDS = -2356.72463562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.04049087 eV
energy without entropy = -387.05036543 energy(sigma->0) = -387.04378239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10749
total energy-change (2. order) :-0.3930363E+01 (-0.1035955E+00)
number of electron 674.0000011 magnetization 45.7349693
augmentation part 200.2772609 magnetization 30.7250180
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.107634 electrons x Angstroem
Tr[quadrupol] -14317.490127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000339 eV
added-field ion interaction -0.082511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67186E+00 rms(broyden)= 0.67183E+00
rms(prec ) = 0.70802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7031
1.9186 1.9186 0.7982 0.7982 0.6654 0.6654 0.5463 0.2718 0.2718 0.1256
0.2574 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56948736
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405558.46234855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.31827212
PAW double counting = 62164.75880015 -60544.10400687
entropy T*S EENTRO = 0.00351555
eigenvalues EBANDS = -2336.20331694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.97085426 eV
energy without entropy = -390.97436980 energy(sigma->0) = -390.97202611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10438
total energy-change (2. order) :-0.2896710E+01 (-0.4858980E-01)
number of electron 674.0000011 magnetization 42.3248560
augmentation part 200.3052914 magnetization 27.8438783
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.093619 electrons x Angstroem
Tr[quadrupol] -14317.257323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction -0.071768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64061E+00 rms(broyden)= 0.64061E+00
rms(prec ) = 0.70495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7412
2.1380 2.1380 0.7374 0.7374 0.7987 0.7987 0.7847 0.3934 0.1256 0.2712
0.2712 0.2007 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58031369
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405550.07744043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.39501314
PAW double counting = 62085.13261140 -60463.85907413
entropy T*S EENTRO = 0.00174930
eigenvalues EBANDS = -2346.18948034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.86756446 eV
energy without entropy = -393.86931376 energy(sigma->0) = -393.86814756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11785
total energy-change (2. order) :-0.4292841E+01 (-0.1299311E+00)
number of electron 674.0000011 magnetization 39.8157980
augmentation part 200.3488919 magnetization 26.7978786
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.073730 electrons x Angstroem
Tr[quadrupol] -14317.166027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000159 eV
added-field ion interaction 2.363311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71932E+00 rms(broyden)= 0.71931E+00
rms(prec ) = 0.81380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7313
2.2078 2.2078 0.8922 0.8922 0.7707 0.7707 0.6919 0.4719 0.2715 0.2715
0.1256 0.2462 0.1998 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.01549007
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405541.69618329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.71375528
PAW double counting = 61969.97653670 -60347.73750657
entropy T*S EENTRO = -0.01644085
eigenvalues EBANDS = -2359.56479988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.16040561 eV
energy without entropy = -398.14396476 energy(sigma->0) = -398.15492533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11299
total energy-change (2. order) :-0.1807619E+01 (-0.6253151E-01)
number of electron 674.0000011 magnetization 38.1784279
augmentation part 200.3396949 magnetization 26.2485222
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.084606 electrons x Angstroem
Tr[quadrupol] -14317.396379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000209 eV
added-field ion interaction 3.721641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64835E+00 rms(broyden)= 0.64834E+00
rms(prec ) = 0.71944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7232
2.2434 2.2434 1.0187 1.0187 0.7474 0.7474 0.6067 0.4259 0.4259 0.1256
0.2725 0.2725 0.2765 0.2007 0.2230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.37376917
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405543.21415853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.64949455
PAW double counting = 61916.82830205 -60294.03459450
entropy T*S EENTRO = -0.02081392
eigenvalues EBANDS = -2360.69876661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.96802487 eV
energy without entropy = -399.94721096 energy(sigma->0) = -399.96108690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10877
total energy-change (2. order) :-0.1253685E+01 (-0.2571976E-01)
number of electron 674.0000011 magnetization 31.2292522
augmentation part 200.2946343 magnetization 20.0221324
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.094121 electrons x Angstroem
Tr[quadrupol] -14317.707667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000259 eV
added-field ion interaction 4.701857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59707E+00 rms(broyden)= 0.59707E+00
rms(prec ) = 0.64838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8670
3.4624 2.4494 1.4417 1.4417 0.7238 0.7238 0.7497 0.6087 0.6087 0.2717
0.2717 0.1256 0.3430 0.2446 0.2010 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.35393544
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405547.91292791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.74394399
PAW double counting = 61896.23558551 -60273.17744659
entropy T*S EENTRO = -0.01924442
eigenvalues EBANDS = -2357.59429879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.22170985 eV
energy without entropy = -401.20246543 energy(sigma->0) = -401.21529504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13620
total energy-change (2. order) :-0.4020793E+01 (-0.2555355E+00)
number of electron 674.0000011 magnetization 25.1058739
augmentation part 200.1309980 magnetization 16.1074734
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.082449 electrons x Angstroem
Tr[quadrupol] -14318.325390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction 3.872748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54927E+00 rms(broyden)= 0.54926E+00
rms(prec ) = 0.60729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0255
6.5372 2.1993 1.4770 1.4770 0.8874 0.7363 0.7363 0.6370 0.6370 0.4786
0.1256 0.2718 0.2718 0.3105 0.2456 0.2010 0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.52488679
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405556.78278209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.95913679
PAW double counting = 61779.34555776 -60155.27249047
entropy T*S EENTRO = -0.00595224
eigenvalues EBANDS = -2350.15960248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.24250302 eV
energy without entropy = -405.23655078 energy(sigma->0) = -405.24051894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13568
total energy-change (2. order) :-0.3355407E+01 (-0.1675656E+00)
number of electron 674.0000011 magnetization 21.1317202
augmentation part 200.0212965 magnetization 14.7117472
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.030760 electrons x Angstroem
Tr[quadrupol] -14318.642369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 1.169534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69086E+00 rms(broyden)= 0.69085E+00
rms(prec ) = 0.78302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
8.2206 2.2129 1.5702 1.5702 0.8755 0.7491 0.7491 0.6671 0.6671 0.4976
0.1256 0.2718 0.2718 0.3219 0.2557 0.2420 0.2007 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.82184392
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405553.18066651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.38249466
PAW double counting = 61676.03766573 -60051.51431758
entropy T*S EENTRO = -0.02335204
eigenvalues EBANDS = -2352.27032095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.59790984 eV
energy without entropy = -408.57455780 energy(sigma->0) = -408.59012583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11916
total energy-change (2. order) :-0.1439255E+01 (-0.5272752E-01)
number of electron 674.0000011 magnetization 19.0582986
augmentation part 199.9750579 magnetization 14.3639483
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.015657 electrons x Angstroem
Tr[quadrupol] -14318.773391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.548559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67296E+00 rms(broyden)= 0.67295E+00
rms(prec ) = 0.75997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0791
8.7815 2.2225 1.6093 1.6093 0.7533 0.7533 0.8457 0.6814 0.6814 0.4668
0.1256 0.2718 0.2718 0.3107 0.2475 0.2026 0.2026 0.2328 0.2328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.10377198
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405544.40604138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.03434421
PAW double counting = 61611.54353295 -59986.96109052
entropy T*S EENTRO = -0.02282661
eigenvalues EBANDS = -2359.47759875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.03716520 eV
energy without entropy = -410.01433859 energy(sigma->0) = -410.02955633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10741
total energy-change (2. order) :-0.7461998E+00 (-0.1061168E-01)
number of electron 674.0000011 magnetization 17.9651118
augmentation part 199.9710549 magnetization 14.2115461
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.031639 electrons x Angstroem
Tr[quadrupol] -14318.733429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -0.825348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64633E+00 rms(broyden)= 0.64633E+00
rms(prec ) = 0.72305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0455
8.9681 2.2211 1.6265 1.6265 0.7544 0.7544 0.8388 0.6856 0.6856 0.4624
0.2718 0.2718 0.3098 0.1256 0.2368 0.2368 0.2468 0.2020 0.2049 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.82696078
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405537.75230533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.22392740
PAW double counting = 61585.29068755 -59960.77635529
entropy T*S EENTRO = -0.02038435
eigenvalues EBANDS = -2365.72463872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78336505 eV
energy without entropy = -410.76298069 energy(sigma->0) = -410.77657026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10387
total energy-change (2. order) :-0.5248215E+00 (-0.3387612E-02)
number of electron 674.0000011 magnetization 16.2618666
augmentation part 199.9770314 magnetization 12.9838232
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.043215 electrons x Angstroem
Tr[quadrupol] -14318.779949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -1.256262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63463E+00 rms(broyden)= 0.63463E+00
rms(prec ) = 0.70744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0464
9.2157 2.2004 1.6650 1.6650 0.7518 0.7518 0.8520 0.6833 0.6833 0.4836
0.4836 0.4840 0.2718 0.2718 0.1256 0.3187 0.2526 0.2418 0.2005 0.2028
0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.39602129
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405534.09694866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65716186
PAW double counting = 61576.51739113 -59952.09963502
entropy T*S EENTRO = -0.01690398
eigenvalues EBANDS = -2368.81401604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.30818650 eV
energy without entropy = -411.29128252 energy(sigma->0) = -411.30255184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10970
total energy-change (2. order) :-0.4236791E+00 (-0.4345219E-02)
number of electron 674.0000011 magnetization 10.4403688
augmentation part 199.9859011 magnetization 7.8404711
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.047754 electrons x Angstroem
Tr[quadrupol] -14318.663531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction -1.103244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61239E+00 rms(broyden)= 0.61239E+00
rms(prec ) = 0.67822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1281
10.1831 2.1075 1.8994 1.8994 1.0228 1.0228 0.8993 0.7422 0.7422 0.6768
0.6768 0.5336 0.3704 0.2718 0.2718 0.1256 0.3101 0.2537 0.2446 0.2015
0.2025 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.54902742
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405527.69715900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.14283947
PAW double counting = 61575.39018729 -59951.27876115
entropy T*S EENTRO = -0.00754462
eigenvalues EBANDS = -2374.97919795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.73186561 eV
energy without entropy = -411.72432099 energy(sigma->0) = -411.72935074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13179
total energy-change (2. order) :-0.5581860E+00 (-0.2067409E-01)
number of electron 674.0000011 magnetization 5.5036258
augmentation part 200.0577411 magnetization 4.0289373
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.039047 electrons x Angstroem
Tr[quadrupol] -14318.354281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction -0.552578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44643E+00 rms(broyden)= 0.44643E+00
rms(prec ) = 0.50511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
13.7531 2.4168 2.4168 1.9357 0.9781 0.9781 0.7489 0.7489 0.8276 0.7537
0.7537 0.5583 0.5583 0.1256 0.2718 0.2718 0.3415 0.3105 0.2478 0.2435
0.2014 0.2025 0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09971479
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405499.58974376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.23385814
PAW double counting = 61594.38062347 -59971.53782939
entropy T*S EENTRO = 0.01394338
eigenvalues EBANDS = -2402.03936114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.29005159 eV
energy without entropy = -412.30399497 energy(sigma->0) = -412.29469939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13275
total energy-change (2. order) :-0.7659473E+00 (-0.1435918E-01)
number of electron 674.0000011 magnetization 4.3548470
augmentation part 200.1356224 magnetization 3.7421794
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.024079 electrons x Angstroem
Tr[quadrupol] -14317.953555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -0.268911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39990E+00 rms(broyden)= 0.39989E+00
rms(prec ) = 0.43338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
15.6475 2.4509 2.4509 1.8899 0.9629 0.9629 0.9171 0.9171 0.7493 0.7493
0.6917 0.5936 0.5936 0.3630 0.2718 0.2718 0.1256 0.3134 0.2455 0.2455
0.2018 0.2018 0.2050 0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.38340997
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405470.34938889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.16873860
PAW double counting = 61602.12477664 -59980.20586801
entropy T*S EENTRO = 0.00173015
eigenvalues EBANDS = -2430.32814028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.05599889 eV
energy without entropy = -413.05772904 energy(sigma->0) = -413.05657560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12018
total energy-change (2. order) :-0.3872150E+00 (-0.7099457E-02)
number of electron 674.0000011 magnetization 5.7244749
augmentation part 200.1463496 magnetization 5.2485434
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.000666 electrons x Angstroem
Tr[quadrupol] -14317.728094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27127E+00 rms(broyden)= 0.27126E+00
rms(prec ) = 0.29156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3497
16.3043 2.4258 2.4258 1.9074 1.1158 1.1158 0.9924 0.9924 0.7445 0.7445
0.6994 0.6090 0.6090 0.4956 0.2718 0.2718 0.3548 0.1256 0.3066 0.2504
0.2423 0.2014 0.2025 0.1617 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65779071
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405458.37292009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64173500
PAW double counting = 61609.51916638 -59987.80103915
entropy T*S EENTRO = 0.00462337
eigenvalues EBANDS = -2442.24131307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.44321393 eV
energy without entropy = -413.44783730 energy(sigma->0) = -413.44475506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11253
total energy-change (2. order) :-0.7714234E+00 (-0.5893410E-02)
number of electron 674.0000011 magnetization 5.6630776
augmentation part 200.1268896 magnetization 4.8114889
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.020182 electrons x Angstroem
Tr[quadrupol] -14317.489016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.165178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22361E+00 rms(broyden)= 0.22361E+00
rms(prec ) = 0.24171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4073
18.0726 2.5023 2.5023 1.9117 1.1661 1.1661 1.1566 1.1566 0.7422 0.7422
0.6526 0.6526 0.6712 0.5828 0.3948 0.2718 0.2718 0.1256 0.3204 0.3037
0.2473 0.2430 0.2014 0.2025 0.1621 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81750390
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405454.57594905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.90114132
PAW double counting = 61639.50519935 -60017.85939840
entropy T*S EENTRO = 0.00551343
eigenvalues EBANDS = -2446.15739078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.21463730 eV
energy without entropy = -414.22015074 energy(sigma->0) = -414.21647511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11313
total energy-change (2. order) :-0.8020492E+00 (-0.4946580E-02)
number of electron 674.0000011 magnetization 3.5940051
augmentation part 200.1389763 magnetization 2.7347781
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.039277 electrons x Angstroem
Tr[quadrupol] -14316.971249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 0.438648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19162E+00 rms(broyden)= 0.19162E+00
rms(prec ) = 0.20038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
21.2839 2.4993 2.4993 1.9775 1.4825 1.4825 1.0384 1.0384 0.7474 0.7474
0.6931 0.6931 0.6231 0.6231 0.5633 0.2718 0.2718 0.3587 0.1256 0.3108
0.2736 0.2485 0.2421 0.2014 0.2025 0.1620 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09094022
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405437.86286691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01924142
PAW double counting = 61662.57766875 -60041.17824237
entropy T*S EENTRO = 0.00762552
eigenvalues EBANDS = -2462.81979606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01668651 eV
energy without entropy = -415.02431203 energy(sigma->0) = -415.01922835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11173
total energy-change (2. order) :-0.5657722E+00 (-0.4251343E-02)
number of electron 674.0000011 magnetization 2.8403688
augmentation part 200.1777746 magnetization 2.3238139
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.052812 electrons x Angstroem
Tr[quadrupol] -14316.228522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction 0.274658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13615E+00 rms(broyden)= 0.13614E+00
rms(prec ) = 0.14491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
22.2221 2.6176 2.6176 1.9178 1.5839 1.5839 1.0096 1.0096 0.7494 0.7494
0.7317 0.7317 0.6307 0.6307 0.5932 0.3755 0.2718 0.2718 0.1256 0.3325
0.3043 0.2510 0.2401 0.2401 0.2014 0.2025 0.1620 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.92691455
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405411.53428611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29241308
PAW double counting = 61657.78831492 -60036.51076284
entropy T*S EENTRO = 0.00251440
eigenvalues EBANDS = -2488.69630959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58245868 eV
energy without entropy = -415.58497308 energy(sigma->0) = -415.58329681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10503
total energy-change (2. order) :-0.1458136E+00 (-0.1304607E-02)
number of electron 674.0000011 magnetization 2.7999921
augmentation part 200.1885291 magnetization 2.4325387
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.079858 electrons x Angstroem
Tr[quadrupol] -14316.065282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction 3.274514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10684E+00 rms(broyden)= 0.10684E+00
rms(prec ) = 0.11921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4874
22.2156 2.7794 2.7794 1.7785 1.6222 1.6222 1.0022 1.0022 0.7491 0.7491
0.7630 0.7630 0.6198 0.6198 0.6175 0.4099 0.2718 0.2718 0.3584 0.1256
0.3108 0.2775 0.2446 0.2446 0.2015 0.2023 0.2043 0.1620 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.92666474
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405400.33628854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09624836
PAW double counting = 61662.76485458 -60041.52153489
entropy T*S EENTRO = 0.00180152
eigenvalues EBANDS = -2502.80876094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72827225 eV
energy without entropy = -415.73007376 energy(sigma->0) = -415.72887275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10332
total energy-change (2. order) :-0.1079805E+00 (-0.5411427E-03)
number of electron 674.0000011 magnetization 2.6376287
augmentation part 200.1877381 magnetization 2.2700321
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.103367 electrons x Angstroem
Tr[quadrupol] -14315.930319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000313 eV
added-field ion interaction 6.088939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92616E-01 rms(broyden)= 0.92615E-01
rms(prec ) = 0.10487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
22.3018 2.9472 2.9472 1.7907 1.7907 1.3586 1.0242 1.0242 0.7466 0.7466
0.8398 0.8398 0.6112 0.6112 0.6386 0.5238 0.4119 0.2718 0.2718 0.1256
0.3404 0.3084 0.2555 0.2489 0.2414 0.2014 0.2025 0.1621 0.1651 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.74096398
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405393.99356617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98569834
PAW double counting = 61675.94330582 -60054.75365335
entropy T*S EENTRO = 0.00117289
eigenvalues EBANDS = -2511.90891719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83625275 eV
energy without entropy = -415.83742565 energy(sigma->0) = -415.83664372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11556
total energy-change (2. order) :-0.7107565E-01 (-0.1216602E-02)
number of electron 674.0000011 magnetization 1.5166550
augmentation part 200.1903697 magnetization 1.1695680
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.120625 electrons x Angstroem
Tr[quadrupol] -14315.388244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction 7.825365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75642E-01 rms(broyden)= 0.75640E-01
rms(prec ) = 0.77843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4905
23.2649 2.8510 2.8510 2.0564 2.0564 1.0845 1.0845 1.0723 1.0723 1.0372
0.7452 0.7452 0.6408 0.6408 0.6142 0.6142 0.4912 0.2718 0.2718 0.3629
0.1256 0.3141 0.2972 0.2521 0.2436 0.2436 0.2014 0.2025 0.1620 0.1655
0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.47727680
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405378.68387643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89239935
PAW double counting = 61703.83930699 -60082.83072409
entropy T*S EENTRO = 0.00008154
eigenvalues EBANDS = -2528.75053548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90732841 eV
energy without entropy = -415.90740995 energy(sigma->0) = -415.90735559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11738
total energy-change (2. order) :-0.2195094E-01 (-0.1330793E-02)
number of electron 674.0000011 magnetization 0.7666934
augmentation part 200.2154836 magnetization 0.6404724
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.135051 electrons x Angstroem
Tr[quadrupol] -14314.618003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000534 eV
added-field ion interaction 8.358268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70869E-01 rms(broyden)= 0.70867E-01
rms(prec ) = 0.79605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4857
23.8397 2.8605 2.2595 2.2595 2.2417 1.3273 1.0981 1.0981 1.1401 1.1401
0.7468 0.7468 0.6577 0.6577 0.6399 0.6399 0.5090 0.4186 0.2718 0.2718
0.3520 0.1256 0.3099 0.2945 0.2496 0.2432 0.2432 0.2014 0.2025 0.1621
0.1652 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.01007229
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405355.01751037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78379142
PAW double counting = 61714.25398478 -60093.41077531
entropy T*S EENTRO = -0.00188094
eigenvalues EBANDS = -2552.69570413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92927934 eV
energy without entropy = -415.92739840 energy(sigma->0) = -415.92865236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10753
total energy-change (2. order) :-0.9047606E-01 (-0.4822900E-03)
number of electron 674.0000011 magnetization 0.5596385
augmentation part 200.2274491 magnetization 0.5820157
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.143596 electrons x Angstroem
Tr[quadrupol] -14314.271049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000603 eV
added-field ion interaction 8.458692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58719E-01 rms(broyden)= 0.58717E-01
rms(prec ) = 0.62288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4928
23.9361 2.9860 2.7530 2.7530 1.7912 1.7912 1.0991 1.0991 1.0819 1.0819
0.7469 0.7469 0.7389 0.7389 0.6417 0.6417 0.5104 0.5104 0.3797 0.2718
0.2718 0.1256 0.3428 0.3105 0.2783 0.2493 0.2422 0.2422 0.2014 0.2025
0.1620 0.1653 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.11042608
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405343.63692909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65233047
PAW double counting = 61703.51183625 -60082.58608611
entropy T*S EENTRO = -0.00154285
eigenvalues EBANDS = -2564.21853307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01975541 eV
energy without entropy = -416.01821256 energy(sigma->0) = -416.01924112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11196
total energy-change (2. order) :-0.7540300E-01 (-0.5976469E-03)
number of electron 674.0000011 magnetization 0.5036452
augmentation part 200.2170177 magnetization 0.5411735
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.149273 electrons x Angstroem
Tr[quadrupol] -14313.786213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000652 eV
added-field ion interaction 7.902366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52514E-01 rms(broyden)= 0.52513E-01
rms(prec ) = 0.56028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4828
23.9835 3.5280 2.7282 2.7282 1.8729 1.8729 1.0914 1.0914 1.0383 1.0383
0.9762 0.7464 0.7464 0.6355 0.6355 0.6375 0.5388 0.5388 0.4556 0.2718
0.2718 0.1256 0.3599 0.3107 0.3020 0.2014 0.2025 0.2599 0.2486 0.2406
0.2406 0.1621 0.1653 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.55405154
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405331.78115304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60329081
PAW double counting = 61694.59452528 -60073.38553634
entropy T*S EENTRO = -0.00124816
eigenvalues EBANDS = -2575.82783142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09515841 eV
energy without entropy = -416.09391025 energy(sigma->0) = -416.09474236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11337
total energy-change (2. order) :-0.1052713E-01 (-0.4964070E-03)
number of electron 674.0000011 magnetization 0.3820418
augmentation part 200.2075077 magnetization 0.4081990
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.151262 electrons x Angstroem
Tr[quadrupol] -14313.410284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000669 eV
added-field ion interaction 7.556350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52627E-01 rms(broyden)= 0.52626E-01
rms(prec ) = 0.56759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4814
24.1059 4.4366 2.5134 2.5134 1.9402 1.9402 1.0856 1.0856 1.2065 1.0688
1.0688 0.7460 0.7460 0.6496 0.6496 0.6262 0.6262 0.5963 0.4823 0.3685
0.2718 0.2718 0.1256 0.3254 0.3115 0.2768 0.2492 0.2423 0.2423 0.2014
0.2025 0.1620 0.1653 0.1693 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.20801883
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405322.84705738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61225232
PAW double counting = 61696.98919302 -60075.66323388
entropy T*S EENTRO = -0.00095349
eigenvalues EBANDS = -2584.55264789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10568554 eV
energy without entropy = -416.10473205 energy(sigma->0) = -416.10536771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11544
total energy-change (2. order) :-0.8989772E-02 (-0.4607092E-03)
number of electron 674.0000011 magnetization 0.1286188
augmentation part 200.2051884 magnetization 0.1550001
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.148085 electrons x Angstroem
Tr[quadrupol] -14313.045861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000642 eV
added-field ion interaction 6.955780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47228E-01 rms(broyden)= 0.47227E-01
rms(prec ) = 0.56632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4858
24.2900 4.9793 2.5402 2.5402 2.0015 1.6048 1.6048 1.0920 1.0920 1.1395
1.1395 0.7464 0.7464 0.7057 0.7057 0.6525 0.6525 0.5940 0.4637 0.4637
0.2718 0.2718 0.3622 0.1256 0.3217 0.3080 0.2741 0.2488 0.2421 0.2421
0.2014 0.2025 0.1621 0.1653 0.1695 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.60747590
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405313.93524331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60420972
PAW double counting = 61703.16511693 -60081.81249068
entropy T*S EENTRO = -0.00115933
eigenvalues EBANDS = -2592.89132747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11467532 eV
energy without entropy = -416.11351599 energy(sigma->0) = -416.11428887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11090
total energy-change (2. order) :-0.8894180E-01 (-0.2501931E-03)
number of electron 674.0000011 magnetization 0.0864267
augmentation part 200.2090558 magnetization 0.1442044
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.137163 electrons x Angstroem
Tr[quadrupol] -14312.882746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000550 eV
added-field ion interaction 6.033509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36834E-01 rms(broyden)= 0.36834E-01
rms(prec ) = 0.43925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
24.2641 5.7503 2.7625 2.7625 2.4915 1.6883 1.6883 1.0902 1.0902 1.0697
1.0697 0.7466 0.7466 0.8119 0.8119 0.6387 0.6387 0.6118 0.5132 0.5132
0.3923 0.2718 0.2718 0.3512 0.1256 0.3094 0.3094 0.2712 0.2491 0.2420
0.2420 0.2014 0.2025 0.1620 0.1693 0.1653 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.68529654
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405309.65042674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49164522
PAW double counting = 61702.68955399 -60081.35813673
entropy T*S EENTRO = -0.00073515
eigenvalues EBANDS = -2596.20955717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20361711 eV
energy without entropy = -416.20288196 energy(sigma->0) = -416.20337206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11967
total energy-change (2. order) :-0.1000734E+00 (-0.4599753E-03)
number of electron 674.0000011 magnetization 0.1445663
augmentation part 200.2102956 magnetization 0.1824531
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.120753 electrons x Angstroem
Tr[quadrupol] -14312.801049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000427 eV
added-field ion interaction 4.951399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23726E-01 rms(broyden)= 0.23724E-01
rms(prec ) = 0.25203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
24.1215 6.8005 2.7291 2.7291 2.7479 1.7659 1.7659 1.0873 1.0873 1.1135
1.1135 0.7464 0.7464 0.8405 0.8405 0.6390 0.6390 0.6080 0.5288 0.5288
0.5044 0.2718 0.2718 0.3630 0.1256 0.3287 0.3107 0.2889 0.2680 0.2488
0.2421 0.2421 0.2014 0.2025 0.1620 0.1693 0.1653 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.60331006
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405308.04758205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37925184
PAW double counting = 61700.77421288 -60079.45510573
entropy T*S EENTRO = -0.00039846
eigenvalues EBANDS = -2596.70612200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30369054 eV
energy without entropy = -416.30329208 energy(sigma->0) = -416.30355772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11351
total energy-change (2. order) :-0.6802985E-01 (-0.2086854E-03)
number of electron 674.0000011 magnetization 0.0674182
augmentation part 200.2097494 magnetization 0.0770584
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.108710 electrons x Angstroem
Tr[quadrupol] -14312.733721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000346 eV
added-field ion interaction 4.133243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15612E-01 rms(broyden)= 0.15611E-01
rms(prec ) = 0.16707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
24.1016 8.0615 2.8400 2.8400 2.6862 1.7944 1.7944 1.2095 1.2095 1.0873
1.0873 0.8773 0.8773 0.7465 0.7465 0.6435 0.6435 0.6429 0.6429 0.5151
0.5151 0.4088 0.2718 0.2718 0.3603 0.1256 0.3174 0.3087 0.2773 0.2575
0.2492 0.2419 0.2419 0.2014 0.2025 0.1620 0.1693 0.1653 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.78523542
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405306.97703002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31088232
PAW double counting = 61700.95703370 -60079.66111066
entropy T*S EENTRO = -0.00033884
eigenvalues EBANDS = -2596.93513524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37172040 eV
energy without entropy = -416.37138155 energy(sigma->0) = -416.37160745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11388
total energy-change (2. order) :-0.8136736E-01 (-0.1835653E-03)
number of electron 674.0000011 magnetization -0.0238202
augmentation part 200.2122894 magnetization -0.0068572
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.097963 electrons x Angstroem
Tr[quadrupol] -14312.660326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction 3.724624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12047E-01 rms(broyden)= 0.12047E-01
rms(prec ) = 0.14220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5557
24.1904 9.1550 2.9858 2.9858 2.5401 1.7699 1.7699 1.2992 1.2992 1.0869
1.0869 0.9498 0.9498 0.7465 0.7465 0.8102 0.6430 0.6430 0.6503 0.5790
0.5016 0.5016 0.2718 0.2718 0.3719 0.1256 0.3500 0.3141 0.3081 0.2736
0.2014 0.2025 0.2419 0.2419 0.2503 0.2491 0.1620 0.1693 0.1653 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.37668104
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405305.05078485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22171250
PAW double counting = 61700.50001750 -60079.25644039
entropy T*S EENTRO = -0.00060222
eigenvalues EBANDS = -2598.39241427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45308776 eV
energy without entropy = -416.45248554 energy(sigma->0) = -416.45288702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11223
total energy-change (2. order) :-0.5787401E-01 (-0.1151171E-03)
number of electron 674.0000011 magnetization -0.0868054
augmentation part 200.2123942 magnetization -0.0582370
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.087627 electrons x Angstroem
Tr[quadrupol] -14312.630541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000225 eV
added-field ion interaction 3.070198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10774E-01 rms(broyden)= 0.10773E-01
rms(prec ) = 0.12626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5755
24.3215 10.2541 3.1677 3.1677 2.0710 2.0710 1.7725 1.7725 1.0864 1.0864
1.1113 1.1113 0.9093 0.9093 0.7465 0.7465 0.6421 0.6421 0.6579 0.6255
0.5167 0.5167 0.3969 0.2718 0.2718 0.1256 0.3609 0.3282 0.3072 0.3072
0.2014 0.2025 0.2733 0.2419 0.2419 0.2486 0.2486 0.1620 0.1693 0.1653
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.72231102
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405304.53134198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15978455
PAW double counting = 61696.91115107 -60075.67758060
entropy T*S EENTRO = -0.00063583
eigenvalues EBANDS = -2598.24339292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51096176 eV
energy without entropy = -416.51032594 energy(sigma->0) = -416.51074982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11209
total energy-change (2. order) :-0.3365257E-01 (-0.7083719E-04)
number of electron 674.0000011 magnetization -0.0845021
augmentation part 200.2111957 magnetization -0.0498610
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.078822 electrons x Angstroem
Tr[quadrupol] -14312.633571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000182 eV
added-field ion interaction 2.761701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87033E-02 rms(broyden)= 0.87030E-02
rms(prec ) = 0.94766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5870
24.3798 11.0586 3.2907 3.2907 2.2062 2.2062 1.7801 1.7801 1.0871 1.0871
1.1388 1.1388 0.9132 0.9132 0.7465 0.7465 0.7119 0.7119 0.6419 0.6419
0.5233 0.5125 0.5125 0.1256 0.2718 0.2718 0.3796 0.3583 0.3183 0.3093
0.2014 0.2025 0.2846 0.2711 0.2418 0.2418 0.2490 0.2460 0.1620 0.1693
0.1653 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.41385673
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405304.75529687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12673290
PAW double counting = 61693.04270237 -60071.79413153
entropy T*S EENTRO = -0.00068094
eigenvalues EBANDS = -2597.72653991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54461433 eV
energy without entropy = -416.54393340 energy(sigma->0) = -416.54438736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9821
total energy-change (2. order) :-0.7115792E-02 (-0.1746643E-04)
number of electron 674.0000011 magnetization -0.0629245
augmentation part 200.2099043 magnetization -0.0328622
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.073511 electrons x Angstroem
Tr[quadrupol] -14312.643056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000158 eV
added-field ion interaction 2.575621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64670E-02 rms(broyden)= 0.64667E-02
rms(prec ) = 0.72794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5791
24.3490 11.4866 3.3196 3.3196 2.3235 2.3235 1.7283 1.7283 1.0877 1.0877
1.1544 1.1544 1.1427 0.7465 0.7465 0.8300 0.8300 0.6417 0.6417 0.6917
0.5612 0.5153 0.5153 0.3992 0.1256 0.2718 0.2718 0.3634 0.3331 0.3182
0.3058 0.2014 0.2025 0.2769 0.2655 0.2418 0.2418 0.2487 0.2458 0.1620
0.1693 0.1653 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.22780074
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405305.28169483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12432942
PAW double counting = 61691.37305544 -60070.10260531
entropy T*S EENTRO = -0.00058981
eigenvalues EBANDS = -2597.04076870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55173013 eV
energy without entropy = -416.55114032 energy(sigma->0) = -416.55153352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9204
total energy-change (2. order) :-0.2290587E-02 (-0.1005316E-04)
number of electron 674.0000011 magnetization -0.0351870
augmentation part 200.2091918 magnetization -0.0128868
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.068896 electrons x Angstroem
Tr[quadrupol] -14312.649586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction 2.208365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45368E-02 rms(broyden)= 0.45365E-02
rms(prec ) = 0.55834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5643
24.2696 11.7123 3.2635 3.2635 2.4085 2.4085 1.6559 1.6559 1.4975 1.0878
1.0878 1.1531 1.1531 0.7465 0.7465 0.8214 0.8214 0.7108 0.6420 0.6420
0.5926 0.5209 0.5209 0.5272 0.1256 0.2718 0.2718 0.3840 0.3604 0.3238
0.3101 0.3016 0.2014 0.2025 0.2735 0.2566 0.2488 0.2419 0.2419 0.2433
0.1620 0.1693 0.1653 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.86056386
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405306.00463571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12724445
PAW double counting = 61690.77009268 -60069.48416866
entropy T*S EENTRO = -0.00054851
eigenvalues EBANDS = -2595.97131175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55402071 eV
energy without entropy = -416.55347220 energy(sigma->0) = -416.55383788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8030
total energy-change (2. order) :-0.6607880E-03 (-0.3596256E-05)
number of electron 674.0000011 magnetization -0.0013619
augmentation part 200.2087577 magnetization 0.0130878
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.066354 electrons x Angstroem
Tr[quadrupol] -14312.656354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction 1.928903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29695E-02 rms(broyden)= 0.29692E-02
rms(prec ) = 0.35051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5841
24.2416 11.7677 2.7176 2.7176 2.0854 2.0854 1.6156 1.6156 1.3948 0.9908
0.9908 0.9243 0.9243 0.7939 0.5845 0.5845 0.6425 0.6172 0.5059 0.5059
0.3971 0.3693 0.3592 0.1602 0.1740 0.1740 0.1653 0.1669 0.3254 0.3079
0.2949 0.1946 0.2036 0.2743 0.2592 0.2592 0.2482 0.2421 0.2421 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.58111189
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405306.65532697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12998069
PAW double counting = 61691.13195622 -60069.84416429
entropy T*S EENTRO = -0.00052481
eigenvalues EBANDS = -2595.04645716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55468150 eV
energy without entropy = -416.55415669 energy(sigma->0) = -416.55450657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7591
total energy-change (2. order) :-0.5085517E-03 (-0.2965295E-05)
number of electron 674.0000011 magnetization -0.0210307
augmentation part 200.2083525 magnetization -0.0156598
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.064658 electrons x Angstroem
Tr[quadrupol] -14312.665637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction 1.686670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24547E-02 rms(broyden)= 0.24544E-02
rms(prec ) = 0.28789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5660
24.2266 11.7939 2.7614 2.7614 2.0778 2.0778 1.6261 1.6056 1.6056 0.9820
0.9820 0.9666 0.9666 0.6223 0.6223 0.7040 0.7040 0.6199 0.5754 0.5754
0.3951 0.3951 0.1261 0.3603 0.3418 0.1630 0.1685 0.1657 0.1667 0.3156
0.3120 0.1987 0.2031 0.2843 0.2717 0.2630 0.2376 0.2417 0.2417 0.2492
0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.33888496
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405307.43199227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13411473
PAW double counting = 61691.40409676 -60070.11349583
entropy T*S EENTRO = -0.00053243
eigenvalues EBANDS = -2594.03500889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55519005 eV
energy without entropy = -416.55465762 energy(sigma->0) = -416.55501258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6653
total energy-change (2. order) :-0.5312276E-03 (-0.9100803E-06)
number of electron 674.0000011 magnetization -0.0259291
augmentation part 200.2088368 magnetization -0.0167568
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.063234 electrons x Angstroem
Tr[quadrupol] -14312.661697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction 1.460867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16497E-02 rms(broyden)= 0.16494E-02
rms(prec ) = 0.17953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
24.2432 11.8089 2.9303 2.7755 2.0919 2.0919 1.6329 1.6375 1.6375 0.9928
0.9928 0.9496 0.9496 0.8455 0.8455 0.6677 0.6677 0.5919 0.5919 0.5687
0.5687 0.3967 0.3811 0.3601 0.1431 0.3402 0.1635 0.1663 0.1663 0.1672
0.3146 0.3077 0.1985 0.2033 0.2829 0.2717 0.2632 0.2375 0.2415 0.2415
0.2491 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.11308824
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405307.66001049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13374068
PAW double counting = 61691.27640765 -60069.98808390
entropy T*S EENTRO = -0.00052110
eigenvalues EBANDS = -2593.57908528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55572128 eV
energy without entropy = -416.55520018 energy(sigma->0) = -416.55554758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6386
total energy-change (2. order) :-0.2618600E-03 (-0.4721500E-06)
number of electron 674.0000011 magnetization -0.0168985
augmentation part 200.2090070 magnetization -0.0071559
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.062036 electrons x Angstroem
Tr[quadrupol] -14312.647927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction 1.063001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16647E-02 rms(broyden)= 0.16644E-02
rms(prec ) = 0.17668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5526
24.2133 11.8545 3.3844 2.6758 1.9212 1.9212 1.9160 1.9160 1.6087 1.3025
0.9858 0.9858 0.9627 0.9627 0.7428 0.6574 0.6574 0.6008 0.6008 0.5835
0.5835 0.4224 0.3973 0.1396 0.3601 0.3515 0.1631 0.1663 0.1663 0.1674
0.3266 0.3141 0.3096 0.1988 0.2031 0.2780 0.2716 0.2696 0.2372 0.2416
0.2416 0.2489 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.71522635
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405307.91781077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13438506
PAW double counting = 61691.15378377 -60069.86484888
entropy T*S EENTRO = -0.00051661
eigenvalues EBANDS = -2592.92494499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55598314 eV
energy without entropy = -416.55546653 energy(sigma->0) = -416.55581094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6530
total energy-change (2. order) :-0.2056803E-03 (-0.4675222E-06)
number of electron 674.0000011 magnetization -0.0096699
augmentation part 200.2088493 magnetization -0.0026580
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.059416 electrons x Angstroem
Tr[quadrupol] -14312.773171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction 3.322719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18850E-02 rms(broyden)= 0.18847E-02
rms(prec ) = 0.25369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5432
24.1977 11.9047 3.6992 2.6651 2.0301 2.0301 1.8546 1.8546 1.4999 1.4999
0.9907 0.9907 0.9771 0.9771 0.6981 0.6981 0.6170 0.6170 0.6702 0.6313
0.5703 0.5703 0.3974 0.1411 0.3644 0.3505 0.3355 0.3355 0.1630 0.1667
0.1667 0.1669 0.1992 0.2029 0.3086 0.3027 0.2848 0.2848 0.2704 0.2372
0.2416 0.2416 0.2480 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.97495353
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405308.31291281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13586058
PAW double counting = 61691.19329435 -60069.90376640
entropy T*S EENTRO = -0.00051236
eigenvalues EBANDS = -2594.79184863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55618882 eV
energy without entropy = -416.55567647 energy(sigma->0) = -416.55601804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4812
total energy-change (2. order) :-0.1582455E-03 (-0.2663398E-06)
number of electron 674.0000011 magnetization -0.0025550
augmentation part 200.2087281 magnetization 0.0022974
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.057963 electrons x Angstroem
Tr[quadrupol] -14312.831623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction 4.279108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12287E-02 rms(broyden)= 0.12284E-02
rms(prec ) = 0.16549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
16.9785 11.8334 3.9882 2.3292 2.1035 2.1035 1.6183 1.3040 1.3040 0.8716
0.8716 0.9680 0.8533 0.6937 0.6937 0.7141 0.6530 0.5429 0.4869 0.4869
0.0816 0.3865 0.3735 0.3735 0.1622 0.1691 0.1653 0.1666 0.3420 0.2034
0.3210 0.3105 0.3033 0.2809 0.2714 0.2330 0.2412 0.2412 0.2511 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.93134781
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405308.55998453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13659815
PAW double counting = 61691.17303903 -60069.88401795
entropy T*S EENTRO = -0.00051666
eigenvalues EBANDS = -2595.50155583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55634707 eV
energy without entropy = -416.55583041 energy(sigma->0) = -416.55617485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6254
total energy-change (2. order) :-0.1452138E-03 (-0.3160672E-06)
number of electron 674.0000011 magnetization -0.0020971
augmentation part 200.2086290 magnetization 0.0007630
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.057499 electrons x Angstroem
Tr[quadrupol] -14312.854480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction 4.587942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58566E-03 rms(broyden)= 0.58479E-03
rms(prec ) = 0.64459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4144
17.2296 11.9109 4.0980 2.3540 2.1966 2.1966 1.6319 1.3294 1.3294 0.8749
0.8749 1.0394 1.0394 0.6916 0.6916 0.7317 0.7317 0.6092 0.0555 0.4841
0.4841 0.4040 0.3809 0.3764 0.1622 0.1691 0.1652 0.1667 0.3536 0.3369
0.2034 0.3172 0.3094 0.2972 0.2778 0.2715 0.2327 0.2412 0.2412 0.2506
0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.24018337
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405308.79422153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13760956
PAW double counting = 61691.09345724 -60069.80364645
entropy T*S EENTRO = -0.00051043
eigenvalues EBANDS = -2595.57810697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55649228 eV
energy without entropy = -416.55598185 energy(sigma->0) = -416.55632214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4868
total energy-change (2. order) :-0.3628078E-03 (-0.1872734E-06)
number of electron 674.0000011 magnetization -0.0017789
augmentation part 200.2086182 magnetization 0.0005059
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.057812 electrons x Angstroem
Tr[quadrupol] -14312.846309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction 4.440448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14838E-02 rms(broyden)= 0.14835E-02
rms(prec ) = 0.21274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4075
17.5707 11.9343 4.1034 2.3939 2.2099 2.2099 1.6348 1.3003 1.3003 1.3836
0.8553 0.8553 0.9396 0.8791 0.7022 0.7022 0.7251 0.6211 0.0422 0.4783
0.4674 0.4674 0.3933 0.3686 0.3686 0.1623 0.1691 0.1650 0.1666 0.3512
0.3399 0.2033 0.3093 0.3093 0.2259 0.2824 0.2777 0.2696 0.2383 0.2415
0.2505 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.09268825
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405308.90901880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13763885
PAW double counting = 61691.04766754 -60069.75795393
entropy T*S EENTRO = -0.00050623
eigenvalues EBANDS = -2595.31611368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55685509 eV
energy without entropy = -416.55634886 energy(sigma->0) = -416.55668634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3324
total energy-change (2. order) :-0.2121992E-03 (-0.5107191E-07)
number of electron 674.0000011 magnetization -0.0034239
augmentation part 200.2085798 magnetization -0.0014763
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.057887 electrons x Angstroem
Tr[quadrupol] -14312.836023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction 4.273470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11890E-02 rms(broyden)= 0.11887E-02
rms(prec ) = 0.17320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4128
17.3918 11.9169 4.3897 3.0680 2.1184 2.1184 1.8875 1.5695 1.3054 1.3054
0.8866 0.8866 0.9390 0.9390 0.6841 0.6841 0.7168 0.6300 0.5586 0.0501
0.4958 0.4821 0.4267 0.3887 0.3713 0.3713 0.1623 0.1650 0.1666 0.1692
0.3400 0.3324 0.2027 0.2146 0.3110 0.3066 0.2781 0.2737 0.2694 0.2489
0.2480 0.2390 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.92570953
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405308.96366173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13748845
PAW double counting = 61691.03743077 -60069.74827510
entropy T*S EENTRO = -0.00051077
eigenvalues EBANDS = -2595.09399136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55706729 eV
energy without entropy = -416.55655652 energy(sigma->0) = -416.55689703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3324
total energy-change (2. order) :-0.2250514E-03 (-0.4523934E-07)
number of electron 674.0000011 magnetization -0.0006896
augmentation part 200.2085968 magnetization 0.0013822
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.057800 electrons x Angstroem
Tr[quadrupol] -14312.824219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction 4.094569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54900E-03 rms(broyden)= 0.54815E-03
rms(prec ) = 0.73196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4222
17.4150 11.9343 4.9965 3.2615 2.0992 2.0710 2.0710 1.5905 1.3354 1.3354
1.1095 0.8548 0.8548 0.8257 0.8257 0.7398 0.7398 0.6392 0.6392 0.0451
0.5569 0.5170 0.4959 0.3961 0.3728 0.3728 0.3582 0.1623 0.1691 0.1650
0.1666 0.1959 0.2052 0.3348 0.3251 0.3122 0.3010 0.2783 0.2715 0.2596
0.2375 0.2422 0.2487 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.74680854
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405308.98981398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13723104
PAW double counting = 61691.04420181 -60069.75557702
entropy T*S EENTRO = -0.00051266
eigenvalues EBANDS = -2594.88837299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55729234 eV
energy without entropy = -416.55677968 energy(sigma->0) = -416.55712145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4074
total energy-change (2. order) :-0.2463659E-03 (-0.8780936E-07)
number of electron 674.0000011 magnetization 0.0009188
augmentation part 200.2085468 magnetization 0.0019530
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.057782 electrons x Angstroem
Tr[quadrupol] -14312.804299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction 3.748519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24410E-03 rms(broyden)= 0.24223E-03
rms(prec ) = 0.26855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3081
12.6572 9.5390 4.9965 3.1438 2.1725 2.1725 1.5811 1.3325 0.9917 0.9917
1.1525 1.1525 0.8878 0.7645 0.6865 0.6865 0.0272 0.5971 0.5971 0.5246
0.5246 0.4245 0.3939 0.3668 0.1623 0.1649 0.1666 0.1692 0.3491 0.3293
0.2101 0.3114 0.2973 0.2874 0.2348 0.2380 0.2468 0.2491 0.2707 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.40075867
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405309.07173098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13726285
PAW double counting = 61691.07117284 -60069.78302800
entropy T*S EENTRO = -0.00051410
eigenvalues EBANDS = -2594.46020291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55753870 eV
energy without entropy = -416.55702461 energy(sigma->0) = -416.55736734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3815
total energy-change (2. order) :-0.1928588E-03 (-0.7416764E-07)
number of electron 674.0000011 magnetization -0.0005818
augmentation part 200.2085159 magnetization -0.0002049
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.057759 electrons x Angstroem
Tr[quadrupol] -14312.793392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction 3.574692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22825E-03 rms(broyden)= 0.22628E-03
rms(prec ) = 0.26597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3276
12.8683 9.6483 5.7552 3.2975 2.2324 2.2324 1.6299 1.4900 0.9883 0.9883
1.1554 1.1554 0.9353 0.7878 0.6908 0.6908 0.0279 0.5989 0.5989 0.5773
0.5158 0.5158 0.3781 0.3939 0.1623 0.1649 0.1666 0.1691 0.2026 0.3487
0.3365 0.3222 0.3115 0.2974 0.2874 0.2707 0.2707 0.2348 0.2376 0.2467
0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.22693218
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405309.12470279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13725587
PAW double counting = 61691.08004844 -60069.79201703
entropy T*S EENTRO = -0.00051511
eigenvalues EBANDS = -2594.23347606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55773156 eV
energy without entropy = -416.55721646 energy(sigma->0) = -416.55755986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3355
total energy-change (2. order) :-0.1407330E-03 (-0.5499482E-07)
number of electron 674.0000011 magnetization -0.0013606
augmentation part 200.2085312 magnetization -0.0008135
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.057912 electrons x Angstroem
Tr[quadrupol] -14312.782732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction 3.411371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18579E-03 rms(broyden)= 0.18337E-03
rms(prec ) = 0.19645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
13.0923 9.7116 6.3175 3.3104 2.3979 2.2136 1.7144 1.5450 0.9869 0.9869
1.1718 1.1718 1.0586 0.8027 0.6809 0.6809 0.6872 0.0281 0.6119 0.6119
0.5302 0.5302 0.3953 0.3806 0.3613 0.3495 0.1623 0.1649 0.1666 0.1692
0.1972 0.3268 0.3123 0.2973 0.2874 0.2318 0.2756 0.2693 0.2393 0.2526
0.2516 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.06361046
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405309.13248082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13711865
PAW double counting = 61691.06119539 -60069.77314449
entropy T*S EENTRO = -0.00051535
eigenvalues EBANDS = -2594.06239906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55787230 eV
energy without entropy = -416.55735695 energy(sigma->0) = -416.55770051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3629
total energy-change (2. order) :-0.9936759E-04 (-0.7703754E-07)
number of electron 674.0000011 magnetization -0.0023113
augmentation part 200.2085426 magnetization -0.0017381
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.058682 electrons x Angstroem
Tr[quadrupol] -14312.674852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction 1.355705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53613E-03 rms(broyden)= 0.53528E-03
rms(prec ) = 0.75799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
13.2840 9.7071 6.8343 3.5883 2.3979 2.2396 1.7972 1.5412 1.3259 1.0200
1.0200 1.1228 1.1228 0.6791 0.6791 0.7760 0.7637 0.0179 0.6417 0.6417
0.5436 0.5436 0.4813 0.3921 0.3835 0.1832 0.1622 0.1647 0.1690 0.1667
0.3490 0.3490 0.3240 0.3127 0.2988 0.2279 0.2831 0.2761 0.2692 0.2383
0.2540 0.2451 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.00794197
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405309.14082735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13702589
PAW double counting = 61691.04636767 -60069.75822591
entropy T*S EENTRO = -0.00051262
eigenvalues EBANDS = -2591.99848423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55797166 eV
energy without entropy = -416.55745904 energy(sigma->0) = -416.55780079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3263
total energy-change (2. order) :-0.4941587E-04 (-0.5087895E-07)
number of electron 674.0000011 magnetization -0.0016603
augmentation part 200.2085431 magnetization -0.0009227
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.058674 electrons x Angstroem
Tr[quadrupol] -14312.629458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction 0.480209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17859E-03 rms(broyden)= 0.17606E-03
rms(prec ) = 0.21646E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
13.4341 9.8442 7.1375 3.7795 2.4340 2.2418 1.9777 1.5800 1.4782 1.0342
1.0342 1.0837 1.0837 0.8346 0.8346 0.6886 0.6886 0.0201 0.6581 0.6157
0.5646 0.5646 0.5079 0.4721 0.3925 0.3875 0.1855 0.1622 0.1648 0.1690
0.1667 0.3500 0.3477 0.2190 0.3191 0.3127 0.2985 0.2797 0.2743 0.2686
0.2390 0.2493 0.2493 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13244593
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405309.12807686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13691539
PAW double counting = 61691.03659723 -60069.74830593
entropy T*S EENTRO = -0.00051469
eigenvalues EBANDS = -2591.13582507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55802108 eV
energy without entropy = -416.55750639 energy(sigma->0) = -416.55784952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3244
total energy-change (2. order) :-0.2951238E-04 (-0.4835711E-07)
number of electron 674.0000011 magnetization -0.0005028
augmentation part 200.2085189 magnetization 0.0000088
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.058438 electrons x Angstroem
Tr[quadrupol] -14312.611588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000100 eV
added-field ion interaction 0.129559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25077E-03 rms(broyden)= 0.24896E-03
rms(prec ) = 0.36852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
11.9678 6.9676 4.1046 2.8056 2.4989 2.0022 2.0022 1.4288 1.4288 1.4621
1.0874 0.9356 0.9356 0.7881 0.0185 0.6889 0.6305 0.5668 0.5235 0.5235
0.4797 0.4797 0.4216 0.3916 0.1659 0.1667 0.1700 0.1756 0.1756 0.3524
0.2247 0.3239 0.2418 0.2441 0.2492 0.2726 0.2791 0.2851 0.3091 0.3049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78179724
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405309.13516848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13692459
PAW double counting = 61691.04571754 -60069.75733623
entropy T*S EENTRO = -0.00051620
eigenvalues EBANDS = -2590.77821197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55805059 eV
energy without entropy = -416.55753439 energy(sigma->0) = -416.55787853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.1436355E-04 (-0.1885571E-07)
number of electron 674.0000011 magnetization -0.0007221
augmentation part 200.2084984 magnetization -0.0005452
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.058310 electrons x Angstroem
Tr[quadrupol] -14312.611775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction 0.129276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21449E-03 rms(broyden)= 0.21240E-03
rms(prec ) = 0.32240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
12.0893 7.1069 4.2028 2.8918 2.4516 2.1141 2.1141 1.4137 1.4137 1.4441
1.1550 1.0368 1.0368 0.7989 0.0194 0.6898 0.6447 0.5519 0.5519 0.5907
0.4886 0.4886 0.4443 0.4067 0.3909 0.1657 0.1667 0.1700 0.1758 0.1758
0.3522 0.3250 0.2206 0.3098 0.2402 0.2440 0.2492 0.2993 0.2786 0.2715
0.2696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78151387
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405309.15073665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13700207
PAW double counting = 61691.05104474 -60069.76259096
entropy T*S EENTRO = -0.00051614
eigenvalues EBANDS = -2590.76252481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55806496 eV
energy without entropy = -416.55754882 energy(sigma->0) = -416.55789291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2541
total energy-change (2. order) :-0.9790732E-05 (-0.1507341E-07)
number of electron 674.0000011 magnetization -0.0007221
augmentation part 200.2084984 magnetization -0.0005452
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.058266 electrons x Angstroem
Tr[quadrupol] -14312.620451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction 0.303024 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.95526270
Ewald energy TEWEN = 355451.19810961
-Hartree energ DENC = -405309.14860330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13699343
PAW double counting = 61691.04982115 -60069.76134183
entropy T*S EENTRO = -0.00051561
eigenvalues EBANDS = -2590.93843421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55807475 eV
energy without entropy = -416.55755913 energy(sigma->0) = -416.55790288
--------------------------------------------------------------------------------------------------------
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 -73.9523 2 -73.9453 3 -73.9488 4 -73.9475 5 -73.9423
6 -73.9338 7 -73.9401 8 -73.9429 9 -73.9490 10 -73.9445
11 -73.9524 12 -73.9373 13 -73.9489 14 -73.9510 15 -73.9501
16 -73.9462 17 -74.4758 18 -74.4743 19 -74.4651 20 -74.4594
21 -74.4692 22 -74.4637 23 -74.4546 24 -74.4730 25 -74.4568
26 -74.4622 27 -74.4627 28 -74.4630 29 -74.4760 30 -74.4753
31 -74.4685 32 -74.4621 33 -74.4613 34 -74.4436 35 -74.4801
36 -74.4706 37 -74.4632 38 -74.4623 39 -74.4676 40 -74.4712
41 -74.4460 42 -74.4441 43 -74.4431 44 -74.4499 45 -74.4415
46 -74.4622 47 -74.5103 48 -74.4541 49 -73.9098 50 -73.9519
51 -73.9383 52 -73.9525 53 -74.0918 54 -73.9278 55 -73.9381
56 -73.9595 57 -73.9595 58 -73.9416 59 -73.9524 60 -73.9357
61 -73.9586 62 -73.9372 63 -73.9330 64 -73.9629 65 -39.3147
66 -39.9099 67 -40.0632 68 -40.5065 69 -76.4395 70 -76.8727
71 -76.3574 72 -76.2686 73 -94.8824
E-fermi : -0.2905 XC(G=0): -5.1196 alpha+bet : -5.3834
Fermi energy: -0.2905271823
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3274 1.00000
2 -21.4813 1.00000
3 -20.7922 1.00000
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Fermi energy: -0.2905271823
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
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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
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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) -37.79857
E6 (eV) : -19.9902
E8 (eV) : -17.8083
% E8 : 47.11
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 390998.06382390420.72043************ -287.58150 -250.36437 30.67763
Hartree401198.26636400767.81468************ -208.89561 -186.69316 44.98679
E(xc) -2991.44895 -2991.81385 -3009.74243 -0.29594 -0.30289 -0.07919
Local ************************810469.39923 484.54424 436.36254 -76.84101
n-local 308.14350 301.83184 245.02391 -0.04583 1.75698 1.83210
augment 3336.82781 3338.83878 3448.50719 0.74096 -1.01679 -0.58728
Kinetic 9869.14591 9875.43049 10143.22475 12.34265 1.20747 1.38523
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.77280 -39.70217 -26.84283 0.02514 0.01896 -0.01378
-------------------------------------------------------------------------------------
Total -64.61508 -64.24915 -1.55028 0.83410 0.96874 1.36049
in kB -33.47430 -33.28472 -0.80314 0.43211 0.50186 0.70481
external pressure = -22.52 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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.119E+02 0.174E+02 -.263E+04 -.119E+02 -.175E+02 0.263E+04 0.106E-01 0.706E-01 0.102E+01 0.132E-03 -.174E-03 -.204E-02
-.537E+01 0.146E+02 -.261E+04 0.524E+01 -.146E+02 0.261E+04 0.103E+00 0.104E-01 0.105E+01 -.461E-03 0.233E-03 -.196E-02
-.304E+02 0.215E+02 -.261E+04 0.304E+02 -.215E+02 0.261E+04 -.802E-02 0.486E-03 0.100E+01 -.180E-03 0.346E-03 -.202E-02
-.842E+02 0.262E+02 -.252E+04 0.841E+02 -.263E+02 0.252E+04 0.971E-01 0.110E+00 0.525E+00 -.200E-03 0.369E-03 -.206E-02
-.172E+02 -.323E+02 -.262E+04 0.172E+02 0.322E+02 0.262E+04 0.153E-01 0.607E-01 0.103E+01 0.139E-03 -.377E-03 -.216E-02
-.459E+02 -.857E+02 -.248E+04 0.462E+02 0.854E+02 0.248E+04 -.284E+00 0.292E+00 0.489E-01 0.421E-03 -.237E-03 -.209E-02
-.487E+01 -.605E+02 -.260E+04 0.504E+01 0.607E+02 0.260E+04 -.163E+00 -.173E+00 0.104E+01 0.403E-03 -.209E-03 -.206E-02
-.437E+02 -.315E+02 -.260E+04 0.437E+02 0.315E+02 0.260E+04 0.796E-03 -.118E-03 0.103E+01 -.413E-03 -.309E-04 -.207E-02
-.241E+01 0.334E+02 -.227E+03 0.199E+01 -.341E+02 0.223E+03 0.128E+01 0.307E+00 0.585E+01 -.107E-04 0.362E-04 0.186E-03
-.227E+02 -.110E+02 -.231E+03 0.236E+02 0.995E+01 0.224E+03 -.831E+00 0.321E+00 0.676E+01 0.203E-04 -.210E-04 0.166E-03
-.255E+02 0.426E+02 -.313E+03 0.321E+02 -.480E+02 0.317E+03 -.607E+01 0.470E+01 -.332E+01 0.874E-04 -.490E-04 0.220E-03
0.599E+01 -.933E+02 -.338E+03 -.484E+01 0.101E+03 0.341E+03 -.144E+01 -.755E+01 -.306E+01 0.439E-04 0.900E-05 0.205E-03
-.124E+03 -.238E+03 -.170E+04 0.130E+03 0.270E+03 0.171E+04 -.574E+01 -.300E+02 -.842E+01 0.787E-04 -.169E-03 0.100E-02
0.179E+03 -.195E+02 -.183E+04 -.215E+03 0.364E+01 0.181E+04 0.355E+02 0.170E+02 0.202E+02 0.193E-03 -.226E-03 0.131E-02
-.197E+03 0.218E+03 -.171E+04 0.223E+03 -.235E+03 0.173E+04 -.282E+02 0.166E+02 -.236E+02 -.117E-03 0.190E-03 0.918E-03
0.272E+03 0.617E+02 -.172E+04 -.322E+03 -.630E+02 0.172E+04 0.486E+02 -.277E+00 -.347E+01 0.251E-03 -.114E-03 0.104E-02
-.119E+03 0.169E+02 -.182E+04 0.120E+03 -.117E+02 0.184E+04 0.217E+01 -.434E+01 -.193E+02 0.381E-04 -.640E-04 0.926E-03
-----------------------------------------------------------------------------------------------
-.452E+02 0.315E+01 0.281E+02 0.369E-12 -.169E-12 0.111E-10 0.452E+02 -.315E+01 -.278E+02 0.572E-03 -.403E-03 -.266E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.98943 6.35909 0.04222 -0.004476 0.003864 -0.038208
9.60406 8.75975 0.04093 0.006462 0.006132 -0.051222
8.21879 6.35890 0.04430 0.004719 0.006046 -0.025898
6.83267 8.76005 0.04367 -0.003833 0.001399 -0.020792
12.37516 3.95797 0.04331 0.000523 0.003504 -0.029157
10.98983 1.55836 0.04183 0.007594 -0.000984 -0.028581
9.60476 3.95843 0.04193 -0.000480 0.008788 -0.033809
2.67376 1.55819 0.04052 0.000554 0.009610 -0.054192
15.14747 8.75992 0.04502 0.005873 0.002921 -0.009873
13.76094 6.35919 0.04348 -0.004224 0.005779 -0.038103
12.37496 8.75945 0.04350 -0.004989 0.008083 -0.037103
5.44641 6.35879 0.04291 0.006176 0.001217 -0.030181
8.21857 1.55796 0.04208 -0.003173 0.003997 -0.034907
6.83277 3.95827 0.04496 0.003645 0.006510 -0.013452
5.44645 1.55794 0.04390 -0.000698 0.000688 -0.032059
4.06022 3.95805 0.04375 0.003079 0.000377 -0.029086
12.37545 7.15780 2.33318 -0.003646 -0.006037 -0.027477
10.98980 4.75748 2.33356 -0.009199 -0.009628 -0.014965
9.60329 7.15990 2.33424 -0.006451 -0.006125 -0.020066
13.76445 4.75812 2.33469 -0.014213 -0.010767 -0.052271
10.98889 9.55815 2.33427 0.003138 -0.002346 -0.016974
4.06133 2.35836 2.33475 -0.001810 -0.011795 -0.036409
8.21914 9.55902 2.33034 -0.001338 0.001457 -0.042296
12.37863 2.35787 2.33482 -0.001287 -0.011149 -0.017052
8.21486 4.75986 2.33700 0.002766 -0.003685 -0.007777
6.82960 7.15569 2.33755 0.000885 -0.001596 -0.002953
5.44495 4.75869 2.34003 0.009151 -0.012286 -0.038254
15.14903 7.15387 2.33747 0.008678 0.004854 -0.012246
9.60411 2.35737 2.33269 0.008881 -0.007541 -0.027299
13.76101 9.55735 2.33410 0.002201 -0.000778 -0.013389
6.82898 2.35856 2.33579 0.006810 -0.003586 -0.012799
16.53363 9.55267 2.33844 0.001267 -0.035745 0.025868
5.44851 3.15366 4.59426 0.027796 -0.022409 0.005180
4.05919 5.54987 4.58719 -0.019615 -0.001096 -0.014290
2.67595 3.15235 4.58714 -0.055004 -0.030830 -0.015256
12.37261 5.54833 4.58044 -0.024093 -0.007591 0.027039
6.83553 0.75375 4.58424 0.002160 0.003880 0.064556
10.98806 7.95025 4.58381 0.000200 -0.004376 0.048423
4.05895 0.75021 4.58205 0.003607 0.000146 0.045880
13.76053 7.95448 4.58191 0.002015 0.019251 0.049883
9.60249 5.54588 4.58712 -0.018394 0.004455 0.088128
8.22096 3.15213 4.58504 0.027952 -0.005644 0.093425
6.82975 5.55284 4.59729 0.026151 -0.012172 0.047241
10.98664 3.15084 4.58742 -0.013439 0.002720 0.076176
8.21712 7.95355 4.58258 0.009306 -0.014618 0.067768
1.28491 0.75187 4.58054 -0.004014 -0.012690 0.056795
5.44691 7.94001 4.60428 0.002209 -0.038073 0.137906
9.60341 0.75398 4.58350 0.005855 -0.018655 0.071065
6.84986 3.92632 6.89246 -0.030253 -0.037547 -0.089999
5.44555 1.53285 6.87933 0.021240 0.023576 0.036577
4.04286 3.91869 6.86742 -0.052055 -0.091132 -0.229919
8.21764 1.54294 6.90114 -0.003626 -0.010632 -0.035008
5.43748 6.34007 6.89790 0.038858 -0.080749 -0.171146
15.13819 8.75597 6.88010 -0.004431 -0.010319 0.057233
13.73573 6.35194 6.86150 -0.016692 -0.001819 -0.072865
12.36994 8.74618 6.88160 -0.000975 0.028373 0.008232
2.67008 1.53565 6.87984 -0.008191 -0.011353 0.020921
12.36571 3.94084 6.88146 -0.027803 0.000917 0.028592
10.98863 1.54227 6.88362 -0.029255 0.012230 0.011589
9.60168 3.93683 6.91734 0.032165 0.010496 -0.064116
9.60259 8.74047 6.88246 -0.011440 -0.008839 -0.001806
8.23090 6.34368 6.89497 -0.040801 0.009602 -0.122436
6.83881 8.75100 6.88163 0.002924 -0.020995 0.031520
10.98621 6.34237 6.88437 -0.028575 -0.020167 0.003851
8.51347 3.29109 9.45127 0.845302 -0.350902 1.863933
8.15149 5.45423 8.92726 0.013227 -0.691310 -0.220231
5.55427 4.87960 9.45522 0.486491 -0.672319 0.604626
5.01969 6.29167 9.43857 -0.282576 0.202772 0.270331
8.04148 5.54674 9.91886 0.002793 1.593073 0.919699
4.83435 5.40671 9.07084 -0.494971 1.098885 -0.443689
8.76080 3.32060 10.47929 -2.357184 -0.092059 -1.906140
6.22340 4.46605 11.01324 -1.268110 -1.559062 -0.257573
7.66329 4.50849 11.08598 3.218661 0.865812 -0.269112
-----------------------------------------------------------------------------------
total drift: -0.000293 0.000276 -0.003744
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.3566405046 eV
energy without entropy= -454.3561248899 energy(sigma->0) = -454.35646863
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.215 7.202 7.792
3 0.375 0.215 7.202 7.792
4 0.375 0.215 7.202 7.792
5 0.375 0.214 7.203 7.793
6 0.376 0.214 7.204 7.793
7 0.375 0.214 7.203 7.793
8 0.375 0.214 7.203 7.792
9 0.375 0.214 7.202 7.792
10 0.375 0.214 7.203 7.792
11 0.376 0.215 7.202 7.792
12 0.376 0.214 7.203 7.792
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.202 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.202 7.792
17 0.366 0.275 7.197 7.838
18 0.366 0.274 7.197 7.837
19 0.366 0.274 7.198 7.838
20 0.366 0.275 7.199 7.840
21 0.366 0.275 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.199 7.839
24 0.366 0.274 7.196 7.837
25 0.366 0.274 7.199 7.838
26 0.366 0.274 7.198 7.838
27 0.366 0.275 7.198 7.839
28 0.366 0.274 7.198 7.838
29 0.366 0.274 7.196 7.836
30 0.366 0.275 7.197 7.838
31 0.366 0.274 7.197 7.837
32 0.366 0.274 7.198 7.837
33 0.366 0.274 7.198 7.837
34 0.366 0.274 7.201 7.841
35 0.366 0.275 7.196 7.837
36 0.366 0.275 7.198 7.839
37 0.366 0.273 7.198 7.837
38 0.366 0.273 7.198 7.837
39 0.366 0.273 7.198 7.837
40 0.366 0.274 7.197 7.838
41 0.365 0.272 7.199 7.837
42 0.365 0.272 7.199 7.837
43 0.365 0.273 7.199 7.837
44 0.366 0.273 7.199 7.838
45 0.365 0.272 7.202 7.839
46 0.366 0.274 7.198 7.837
47 0.366 0.276 7.189 7.831
48 0.366 0.273 7.199 7.838
49 0.375 0.215 7.219 7.809
50 0.376 0.215 7.203 7.794
51 0.367 0.210 7.220 7.796
52 0.376 0.216 7.201 7.793
53 0.357 0.223 7.199 7.779
54 0.375 0.214 7.207 7.795
55 0.374 0.212 7.212 7.799
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.201 7.793
58 0.375 0.214 7.204 7.793
59 0.376 0.215 7.201 7.792
60 0.375 0.216 7.206 7.798
61 0.376 0.215 7.201 7.793
62 0.380 0.221 7.215 7.817
63 0.374 0.214 7.205 7.793
64 0.376 0.216 7.201 7.792
65 1.075 0.526 0.283 1.885
66 1.118 0.670 0.330 2.118
67 1.175 0.720 0.372 2.268
68 1.173 0.634 0.356 2.163
69 0.148 0.644 0.000 0.791
70 0.148 0.640 0.000 0.788
71 0.154 0.619 0.000 0.772
72 0.153 0.631 0.000 0.784
73 0.524 0.667 0.102 1.293
--------------------------------------------------
tot 29.37 21.39 462.31 513.07
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 0.000
68 -0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5393.412
User time (sec): 4421.522
System time (sec): 971.890
Elapsed time (sec): 5398.865
Maximum memory used (kb): 208912.
Average memory used (kb): N/A
Minor page faults: 540475
Major page faults: 8
Voluntary context switches: 3321