./iterations/neb0_image05_iter62_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 2024.09.23 18:05:03
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 0.658 0.661 0.001- 7 2.77 3 2.77 5 2.77 2 2.77 10 2.77 11 2.77 17 2.80 19 2.81
18 2.81
2 0.409 0.912 0.001- 11 2.77 15 2.77 8 2.77 3 2.77 4 2.77 1 2.77 23 2.80 21 2.80
19 2.81
3 0.408 0.662 0.002- 1 2.77 4 2.77 12 2.77 14 2.77 2 2.77 7 2.77 19 2.79 25 2.80
26 2.81
4 0.159 0.911 0.002- 12 2.77 3 2.77 9 2.77 8 2.77 2 2.77 6 2.77 23 2.78 32 2.80
26 2.82
5 0.908 0.411 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.78 10 2.78 20 2.79 18 2.81
24 2.81
6 0.909 0.161 0.001- 5 2.77 13 2.77 9 2.77 8 2.77 7 2.77 4 2.77 24 2.79 29 2.80
32 2.83
7 0.659 0.412 0.002- 5 2.77 1 2.77 14 2.77 6 2.77 13 2.77 3 2.77 18 2.79 29 2.81
25 2.81
8 0.158 0.161 0.001- 6 2.77 2 2.77 4 2.77 16 2.77 5 2.77 15 2.77 22 2.80 24 2.80
23 2.81
9 0.909 0.912 0.002- 12 2.77 6 2.77 4 2.77 10 2.77 13 2.77 11 2.77 30 2.79 32 2.79
28 2.81
10 0.908 0.662 0.002- 11 2.77 9 2.77 1 2.77 16 2.77 12 2.77 5 2.78 20 2.79 17 2.79
28 2.81
11 0.658 0.912 0.002- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.159 0.662 0.002- 4 2.77 9 2.77 3 2.77 14 2.77 10 2.77 16 2.77 27 2.80 28 2.80
26 2.80
13 0.659 0.161 0.002- 6 2.77 9 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.80 31 2.80
30 2.81
14 0.409 0.412 0.002- 7 2.77 3 2.77 13 2.77 12 2.77 16 2.77 15 2.77 31 2.80 27 2.80
25 2.80
15 0.409 0.161 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 8 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.159 0.411 0.001- 8 2.77 15 2.77 10 2.77 14 2.77 12 2.77 5 2.78 20 2.79 22 2.80
27 2.81
17 0.742 0.744 0.080- 30 2.77 36 2.77 38 2.77 19 2.77 21 2.77 40 2.77 20 2.77 28 2.78
18 2.78 10 2.79 1 2.80 11 2.80
18 0.742 0.494 0.081- 36 2.75 29 2.77 25 2.77 20 2.77 24 2.77 41 2.77 17 2.78 19 2.78
44 2.78 7 2.79 5 2.81 1 2.81
19 0.492 0.745 0.081- 38 2.76 23 2.77 21 2.77 17 2.77 45 2.77 25 2.78 26 2.78 18 2.78
41 2.78 3 2.79 1 2.81 2 2.81
20 0.992 0.494 0.080- 35 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77 18 2.77 34 2.78
24 2.78 10 2.79 16 2.79 5 2.79
21 0.492 0.994 0.081- 39 2.76 19 2.77 23 2.77 30 2.77 31 2.77 37 2.77 22 2.77 17 2.77
38 2.77 11 2.80 2 2.80 15 2.80
22 0.242 0.244 0.080- 35 2.76 23 2.77 33 2.77 21 2.77 27 2.77 20 2.77 31 2.77 24 2.78
39 2.78 15 2.79 16 2.80 8 2.80
23 0.242 0.994 0.080- 39 2.76 19 2.77 22 2.77 21 2.77 24 2.77 32 2.77 46 2.77 26 2.78
4 2.78 45 2.79 2 2.80 8 2.81
24 0.992 0.243 0.080- 35 2.75 29 2.77 23 2.77 18 2.77 32 2.78 22 2.78 20 2.78 46 2.78
6 2.79 44 2.79 8 2.80 5 2.81
25 0.491 0.495 0.081- 41 2.76 26 2.77 42 2.77 27 2.77 18 2.77 31 2.77 19 2.78 29 2.78
43 2.79 14 2.80 3 2.80 7 2.81
26 0.242 0.744 0.082- 45 2.75 32 2.76 28 2.76 25 2.77 27 2.77 19 2.78 43 2.78 23 2.78
47 2.78 12 2.80 3 2.81 4 2.82
27 0.242 0.494 0.081- 34 2.76 33 2.77 28 2.77 26 2.77 25 2.77 22 2.77 20 2.77 31 2.77
43 2.78 12 2.80 14 2.80 16 2.81
28 0.992 0.744 0.081- 40 2.76 34 2.76 32 2.76 26 2.76 27 2.77 20 2.77 30 2.77 17 2.78
47 2.79 12 2.80 9 2.81 10 2.81
29 0.742 0.244 0.081- 44 2.77 24 2.77 42 2.77 18 2.77 30 2.77 31 2.77 48 2.78 32 2.78
25 2.78 13 2.80 6 2.80 7 2.81
30 0.742 0.994 0.081- 37 2.76 40 2.77 48 2.77 17 2.77 21 2.77 29 2.77 31 2.77 32 2.77
28 2.77 9 2.79 11 2.80 13 2.81
31 0.492 0.244 0.081- 33 2.76 21 2.77 30 2.77 29 2.77 37 2.77 27 2.77 42 2.77 22 2.77
25 2.77 14 2.80 15 2.80 13 2.80
32 0.993 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
9 2.79 4 2.80 47 2.81 6 2.83
33 0.326 0.326 0.158- 31 2.76 37 2.76 27 2.77 39 2.77 51 2.77 22 2.77 43 2.77 34 2.78
42 2.78 35 2.79 49 2.80 50 2.81
34 0.076 0.576 0.158- 47 2.76 28 2.76 27 2.76 43 2.77 20 2.78 36 2.78 33 2.78 35 2.78
40 2.78 51 2.78 55 2.78 53 2.84
35 0.074 0.326 0.157- 24 2.75 44 2.76 22 2.76 51 2.76 46 2.77 36 2.77 20 2.77 39 2.77
34 2.78 33 2.79 58 2.82 57 2.83
36 0.825 0.576 0.158- 18 2.75 41 2.77 35 2.77 17 2.77 44 2.77 55 2.77 20 2.77 38 2.77
34 2.78 40 2.78 58 2.81 64 2.82
37 0.576 0.077 0.158- 30 2.76 33 2.76 40 2.77 48 2.77 42 2.77 21 2.77 31 2.77 38 2.78
39 2.78 50 2.79 52 2.80 56 2.81
38 0.576 0.826 0.158- 19 2.76 17 2.77 45 2.77 40 2.77 36 2.77 21 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 23 2.76 21 2.76 33 2.77 45 2.77 35 2.77 38 2.78 46 2.78 22 2.78
37 2.78 50 2.80 57 2.80 61 2.82
40 0.825 0.827 0.158- 28 2.76 37 2.77 30 2.77 48 2.77 38 2.77 17 2.77 47 2.77 55 2.78
34 2.78 36 2.78 56 2.80 54 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 45 2.77 18 2.77 38 2.77 43 2.78
19 2.78 64 2.79 62 2.80 60 2.83
42 0.576 0.327 0.159- 44 2.76 41 2.76 29 2.77 25 2.77 37 2.77 48 2.77 31 2.77 33 2.78
43 2.78 49 2.79 60 2.82 52 2.82
43 0.325 0.576 0.160- 47 2.75 34 2.77 33 2.77 26 2.78 41 2.78 42 2.78 45 2.78 27 2.78
25 2.79 62 2.79 49 2.79 53 2.81
44 0.825 0.326 0.159- 42 2.76 35 2.76 48 2.76 29 2.77 36 2.77 41 2.77 46 2.77 18 2.78
58 2.79 24 2.79 59 2.81 60 2.82
45 0.326 0.827 0.159- 26 2.75 46 2.77 39 2.77 38 2.77 47 2.77 19 2.77 41 2.77 43 2.78
23 2.79 61 2.79 63 2.80 62 2.81
46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 44 2.77 23 2.77 39 2.78 47 2.78
24 2.78 57 2.79 59 2.81 63 2.82
47 0.077 0.824 0.160- 43 2.75 34 2.76 40 2.77 45 2.77 54 2.78 63 2.78 26 2.78 46 2.78
48 2.79 28 2.79 53 2.81 32 2.81
48 0.826 0.076 0.159- 32 2.76 46 2.76 44 2.76 30 2.77 40 2.77 37 2.77 42 2.77 29 2.78
47 2.79 59 2.80 54 2.80 52 2.81
49 0.412 0.405 0.237- 52 2.74 50 2.76 60 2.76 42 2.79 53 2.79 43 2.79 33 2.80 62 2.80
51 2.80
50 0.410 0.157 0.237- 56 2.76 49 2.76 51 2.76 61 2.76 52 2.78 57 2.78 37 2.79 39 2.80
33 2.81
51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 34 2.78 53 2.79 49 2.80
55 2.81
52 0.660 0.158 0.238- 49 2.74 54 2.75 59 2.77 56 2.77 60 2.77 50 2.78 37 2.80 48 2.81
42 2.82
53 0.160 0.656 0.239- 68 2.71 49 2.79 62 2.79 51 2.79 55 2.80 54 2.80 63 2.80 47 2.81
43 2.81 34 2.84
54 0.908 0.910 0.238- 52 2.75 56 2.77 59 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80
53 2.80
55 0.906 0.659 0.236- 64 2.75 56 2.76 58 2.76 36 2.77 40 2.78 34 2.78 54 2.79 53 2.80
51 2.81
56 0.658 0.909 0.237- 50 2.76 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.81
57 0.159 0.158 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.83
58 0.908 0.408 0.237- 60 2.76 51 2.76 59 2.76 55 2.76 64 2.77 57 2.78 44 2.79 36 2.81
35 2.82
59 0.909 0.159 0.238- 58 2.76 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 44 2.81
46 2.81
60 0.659 0.409 0.239- 65 2.57 58 2.76 62 2.76 49 2.76 59 2.77 64 2.77 52 2.77 42 2.82
44 2.82 41 2.83
61 0.409 0.909 0.238- 63 2.76 50 2.76 62 2.77 64 2.77 56 2.77 57 2.77 45 2.79 38 2.80
39 2.82
62 0.411 0.658 0.238- 66 2.24 64 2.75 60 2.76 61 2.77 63 2.78 43 2.79 53 2.79 41 2.80
49 2.80 45 2.81
63 0.160 0.909 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.80 53 2.80
46 2.82
64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 38 2.81
36 2.82
65 0.623 0.330 0.318- 71 1.01 60 2.57
66 0.454 0.590 0.312- 69 1.02 62 2.24
67 0.236 0.538 0.327- 70 1.01 68 1.59
68 0.131 0.701 0.331- 70 0.97 67 1.59 53 2.71
69 0.452 0.597 0.347- 66 1.02
70 0.147 0.619 0.314- 68 0.97 67 1.01
71 0.624 0.340 0.352- 65 1.01
72 0.369 0.427 0.356-
73 0.477 0.458 0.373-
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 : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658403100 0.661425160 0.001332910
0.408501530 0.911637500 0.001295890
0.408477370 0.661690070 0.002061570
0.158593640 0.911466250 0.002091610
0.908272280 0.411408690 0.001092100
0.908541440 0.161464460 0.001392670
0.658617100 0.411526110 0.001552480
0.158448920 0.161492660 0.000934990
0.908610870 0.911528700 0.002135230
0.908367160 0.661698840 0.001532990
0.658340820 0.911564270 0.001556590
0.158575440 0.661720440 0.002098470
0.658655200 0.161488110 0.001504440
0.408747420 0.411589740 0.001868250
0.408599330 0.161397980 0.001462560
0.158550730 0.411477710 0.001301630
0.741917720 0.744195960 0.080426230
0.741889690 0.493856180 0.080510790
0.491729710 0.744707470 0.080627450
0.991874280 0.494085270 0.080008910
0.491965610 0.994228790 0.080580950
0.241942210 0.244073190 0.080097340
0.242231090 0.994237880 0.080426830
0.991943980 0.243447640 0.080147720
0.491477230 0.494539080 0.081072980
0.241791150 0.743795870 0.081653940
0.241953600 0.494047970 0.080812720
0.992411070 0.743806910 0.081244440
0.742312790 0.243698910 0.080612870
0.741961900 0.993909400 0.080762370
0.492123600 0.244033030 0.080587360
0.992772290 0.992748090 0.081246660
0.326300620 0.325656500 0.158060810
0.075563370 0.575856910 0.158387940
0.074290490 0.325846790 0.157397110
0.825078810 0.575905980 0.157827980
0.576002930 0.076946200 0.158425660
0.575558830 0.826417000 0.158315780
0.325198800 0.076685610 0.158140790
0.825180250 0.827007410 0.158464470
0.575435690 0.576194940 0.158585010
0.576361000 0.326629390 0.158511090
0.324762190 0.576304600 0.159604020
0.825182190 0.326073650 0.158598940
0.325536040 0.826761930 0.158740190
0.075223670 0.075874570 0.158363670
0.076725330 0.824099970 0.160373460
0.826159400 0.076248980 0.158554120
0.411621450 0.405363140 0.237440050
0.409692470 0.157431440 0.237371920
0.159100380 0.404849580 0.235637750
0.659678590 0.158356220 0.238042690
0.159722320 0.656325860 0.239436080
0.907576180 0.909959990 0.237837790
0.906463860 0.658678950 0.236246760
0.658482000 0.909120990 0.237499130
0.158846460 0.157873330 0.237263110
0.908289200 0.408429580 0.237341080
0.908945750 0.158863600 0.237930480
0.659255140 0.408529460 0.238711730
0.409070610 0.908517420 0.237564320
0.410609820 0.658282700 0.238001120
0.159506590 0.909380920 0.238130770
0.658491500 0.658805670 0.237622060
0.622769050 0.329957710 0.318033670
0.454233330 0.589531070 0.311693460
0.235674700 0.538451730 0.326933700
0.131489460 0.701023700 0.331409390
0.452289000 0.597198550 0.346774260
0.146842670 0.619234520 0.314215520
0.623684440 0.340216730 0.352427070
0.369374260 0.427428980 0.356379180
0.477295080 0.458008850 0.373453290
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)
0.030065517 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716668 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420548 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716668 0.034716668 0.034420548
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 = 0.985184 1.861727 13.205632 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
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
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 0.01735834 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)
0.65840310 0.66142516 0.00133291
0.40850153 0.91163750 0.00129589
0.40847737 0.66169007 0.00206157
0.15859364 0.91146625 0.00209161
0.90827228 0.41140869 0.00109210
0.90854144 0.16146446 0.00139267
0.65861710 0.41152611 0.00155248
0.15844892 0.16149266 0.00093499
0.90861087 0.91152870 0.00213523
0.90836716 0.66169884 0.00153299
0.65834082 0.91156427 0.00155659
0.15857544 0.66172044 0.00209847
0.65865520 0.16148811 0.00150444
0.40874742 0.41158974 0.00186825
0.40859933 0.16139798 0.00146256
0.15855073 0.41147771 0.00130163
0.74191772 0.74419596 0.08042623
0.74188969 0.49385618 0.08051079
0.49172971 0.74470747 0.08062745
0.99187428 0.49408527 0.08000891
0.49196561 0.99422879 0.08058095
0.24194221 0.24407319 0.08009734
0.24223109 0.99423788 0.08042683
0.99194398 0.24344764 0.08014772
0.49147723 0.49453908 0.08107298
0.24179115 0.74379587 0.08165394
0.24195360 0.49404797 0.08081272
0.99241107 0.74380691 0.08124444
0.74231279 0.24369891 0.08061287
0.74196190 0.99390940 0.08076237
0.49212360 0.24403303 0.08058736
0.99277229 0.99274809 0.08124666
0.32630062 0.32565650 0.15806081
0.07556337 0.57585691 0.15838794
0.07429049 0.32584679 0.15739711
0.82507881 0.57590598 0.15782798
0.57600293 0.07694620 0.15842566
0.57555883 0.82641700 0.15831578
0.32519880 0.07668561 0.15814079
0.82518025 0.82700741 0.15846447
0.57543569 0.57619494 0.15858501
0.57636100 0.32662939 0.15851109
0.32476219 0.57630460 0.15960402
0.82518219 0.32607365 0.15859894
0.32553604 0.82676193 0.15874019
0.07522367 0.07587457 0.15836367
0.07672533 0.82409997 0.16037346
0.82615940 0.07624898 0.15855412
0.41162145 0.40536314 0.23744005
0.40969247 0.15743144 0.23737192
0.15910038 0.40484958 0.23563775
0.65967859 0.15835622 0.23804269
0.15972232 0.65632586 0.23943608
0.90757618 0.90995999 0.23783779
0.90646386 0.65867895 0.23624676
0.65848200 0.90912099 0.23749913
0.15884646 0.15787333 0.23726311
0.90828920 0.40842958 0.23734108
0.90894575 0.15886360 0.23793048
0.65925514 0.40852946 0.23871173
0.40907061 0.90851742 0.23756432
0.41060982 0.65828270 0.23800112
0.15950659 0.90938092 0.23813077
0.65849150 0.65880567 0.23762206
0.62276905 0.32995771 0.31803367
0.45423333 0.58953107 0.31169346
0.23567470 0.53845173 0.32693370
0.13148946 0.70102370 0.33140939
0.45228900 0.59719855 0.34677426
0.14684267 0.61923452 0.31421552
0.62368444 0.34021673 0.35242707
0.36937426 0.42742898 0.35637918
0.47729508 0.45800885 0.37345329
position of ions in cartesian coordinates (Angst):
10.96622465 6.35069745 0.03872425
9.58263059 8.75312023 0.03764873
8.19679200 6.35324099 0.05989358
6.81097790 8.75147597 0.06076632
12.35054539 3.95015533 0.03172814
10.96797654 1.55030682 0.04046042
9.58329470 3.95128274 0.04510329
2.65193334 1.55057758 0.02716372
15.12668889 8.75207558 0.06203358
13.73906790 6.35332520 0.04453706
12.35216746 8.75241711 0.04522270
5.42632305 6.35353259 0.06096562
8.19764430 1.55053389 0.04370761
6.81336768 3.95189369 0.05427717
5.42480065 1.54966851 0.04249090
4.03884138 3.95081803 0.03781549
12.35097843 7.14542426 2.33657607
10.96292195 4.74177787 2.33903274
9.58000492 7.15033555 2.34242200
13.73574564 4.74397748 2.32445192
10.96582894 9.54612347 2.34107106
4.03539588 2.34347751 2.32702102
8.19709809 9.54621075 2.33659350
12.34712157 2.33747127 2.32848468
8.19041008 4.74833476 2.35536572
6.80390810 7.14158279 2.37224401
5.42124451 4.74361934 2.34780454
15.12601606 7.14168879 2.36034705
9.58087884 2.33988385 2.34199841
13.73574187 9.54305684 2.34634175
6.80890890 2.34309191 2.34125729
16.51001351 9.53190648 2.36041154
5.42292189 3.12680259 4.59204797
4.02999660 5.52911082 4.60155189
2.62996605 3.12862967 4.57276589
12.34007012 5.52958197 4.58528370
6.81263325 0.73880171 4.60264775
10.96236243 7.93487254 4.59945547
4.03054878 0.73629964 4.59437159
13.73316265 7.94054138 4.60377527
9.57390406 5.53235643 4.60727725
8.20070907 3.13614383 4.60512969
6.79532034 5.53340934 4.63688195
10.95628360 3.13080787 4.60768195
8.19229728 7.93818439 4.61178560
1.25460396 0.72851241 4.60084679
5.41900179 7.91262549 4.65923604
9.58222760 0.73210732 4.60637982
6.81071492 3.89210876 6.89820646
5.41493187 1.51158363 6.89622712
4.00819259 3.88717780 6.84584530
8.19162905 1.52046294 6.91571461
5.40913382 6.30173634 6.95619595
15.10652132 8.73701356 6.90976177
13.70122561 6.32432962 6.86353851
12.34018851 8.72895787 6.89992288
2.63627725 1.51582645 6.89306593
12.33421844 3.92155130 6.89533114
10.95804135 1.52533457 6.91245463
9.57375681 3.92251030 6.93515183
9.57164392 8.72316267 6.90181680
8.20154567 6.32052501 6.91450690
6.80953977 8.73145360 6.91827354
10.95268372 6.32554632 6.90349429
8.73368077 3.16810081 9.23964561
8.30407396 5.66040376 9.05544721
5.59778095 5.16996364 9.49821296
5.34389915 6.73090426 9.62824256
8.32502166 5.73402335 10.07462911
5.06072451 5.94560251 9.12871914
8.80069996 3.26660316 10.23885689
6.46464547 4.10397472 10.35367522
7.83067057 4.39758844 10.84971932
--------------------------------------------------------------------------------------------------------
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 4544 (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 : 9000
total energy-change (2. order) : 0.4231143E+04 (-0.2539285E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem
Tr[quadrupol] -14241.992814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009632 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66201504
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406693.90049023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16768156
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00196601
eigenvalues EBANDS = 2477.00305348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.14335828 eV
energy without entropy = 4231.14532428 energy(sigma->0) = 4231.14401361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4335984E+04 (-0.3932205E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem
Tr[quadrupol] -14241.992814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009632 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66201504
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406693.90049023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16768156
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00170425
eigenvalues EBANDS = -1858.98101965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.84045310 eV
energy without entropy = -104.83874885 energy(sigma->0) = -104.83988501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3221220E+03 (-0.3016008E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem
Tr[quadrupol] -14241.992814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009632 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66201504
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406693.90049023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16768156
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00778261
eigenvalues EBANDS = -2181.11249687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.96244346 eV
energy without entropy = -426.97022607 energy(sigma->0) = -426.96503766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8446980E+01 (-0.8342863E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem
Tr[quadrupol] -14241.992814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009632 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66201504
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406693.90049023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16768156
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01124194
eigenvalues EBANDS = -2189.56293594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.40942320 eV
energy without entropy = -435.42066513 energy(sigma->0) = -435.41317051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11248
total energy-change (2. order) :-0.3019104E+00 (-0.3007770E+00)
number of electron 674.0000010 magnetization 69.7819459
augmentation part 188.6875174 magnetization 54.6345195
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem
Tr[quadrupol] -14241.992814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99319E+01 rms(broyden)= 0.99315E+01
rms(prec ) = 0.99986E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66201504
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406693.90049023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16768156
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01155270
eigenvalues EBANDS = -2189.86515707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.71133357 eV
energy without entropy = -435.72288627 energy(sigma->0) = -435.71518447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9721
total energy-change (2. order) : 0.5699175E+02 (-0.1144705E+02)
number of electron 674.0000011 magnetization 66.3964296
augmentation part 198.5295470 magnetization 48.0740400
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.051527 electrons x Angstroem
Tr[quadrupol] -14233.055065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction 0.107160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67287E+01 rms(broyden)= 0.67285E+01
rms(prec ) = 0.69098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0695
1.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75946581
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -405967.53638989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.71449927
PAW double counting = 52072.52796815 -50363.70181224
entropy T*S EENTRO = 0.00313775
eigenvalues EBANDS = -2776.84759512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.71958555 eV
energy without entropy = -378.72272330 energy(sigma->0) = -378.72063147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9888
total energy-change (2. order) :-0.1154183E+03 (-0.1565577E+02)
number of electron 674.0000010 magnetization 63.2737597
augmentation part 194.6094574 magnetization 52.7765881
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.503024 electrons x Angstroem
Tr[quadrupol] -14257.401924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007403 eV
added-field ion interaction -10.051150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89284E+01 rms(broyden)= 0.89282E+01
rms(prec ) = 0.99327E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8898
1.4238 0.3557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.59383103
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406791.59044793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.81802155
PAW double counting = 57298.21105689 -55635.95589520
entropy T*S EENTRO = -0.00445390
eigenvalues EBANDS = -1997.57111874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.13786558 eV
energy without entropy = -494.13341168 energy(sigma->0) = -494.13638094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9785
total energy-change (2. order) : 0.1113049E+03 (-0.5723097E+01)
number of electron 674.0000010 magnetization 61.1828940
augmentation part 201.5927268 magnetization 46.3928082
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.206708 electrons x Angstroem
Tr[quadrupol] -14244.585282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001250 eV
added-field ion interaction 4.130314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30813E+01 rms(broyden)= 0.30811E+01
rms(prec ) = 0.36015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9554
1.9173 0.6282 0.3207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.78144702
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406188.23582766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.13516139
PAW double counting = 60494.35444993 -58866.77887666
entropy T*S EENTRO = 0.01101922
eigenvalues EBANDS = -2474.46148430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83297032 eV
energy without entropy = -382.84398954 energy(sigma->0) = -382.83664339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10261
total energy-change (2. order) :-0.1311519E+03 (-0.4661628E+01)
number of electron 674.0000011 magnetization 59.4644005
augmentation part 196.8468596 magnetization 46.9043520
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -3.292591 electrons x Angstroem
Tr[quadrupol] -14239.706733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.317160 eV
added-field ion interaction -36.319134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88055E+01 rms(broyden)= 0.88053E+01
rms(prec ) = 0.12180E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8330
2.1492 0.7308 0.3165 0.1358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.01608918
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406139.87123089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.05126660
PAW double counting = 61356.49424751 -59732.54300755
entropy T*S EENTRO = -0.01062647
eigenvalues EBANDS = -2608.48271841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -513.98483929 eV
energy without entropy = -513.97421283 energy(sigma->0) = -513.98129714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10376
total energy-change (2. order) : 0.1297883E+03 (-0.2917566E+01)
number of electron 674.0000010 magnetization 58.1805129
augmentation part 201.3954891 magnetization 40.5589592
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.589864 electrons x Angstroem
Tr[quadrupol] -14246.212885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010179 eV
added-field ion interaction 11.786333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33075E+01 rms(broyden)= 0.33071E+01
rms(prec ) = 0.37537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7510
2.2101 0.7658 0.3856 0.2876 0.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.42853757
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406250.42051631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.32362073
PAW double counting = 62078.61915587 -60461.22499482
entropy T*S EENTRO = 0.00573801
eigenvalues EBANDS = -2414.28920173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.19651995 eV
energy without entropy = -384.20225796 energy(sigma->0) = -384.19843262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9790
total energy-change (2. order) : 0.8598555E+01 (-0.6124360E+00)
number of electron 674.0000011 magnetization 57.3437764
augmentation part 201.2469919 magnetization 40.5008450
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.120445 electrons x Angstroem
Tr[quadrupol] -14245.623809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000424 eV
added-field ion interaction -2.766033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16492E+01 rms(broyden)= 0.16491E+01
rms(prec ) = 0.18417E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7063
2.0081 0.7445 0.7445 0.3179 0.3179 0.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.88592543
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406261.46541104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.28782985
PAW double counting = 62299.88320174 -60683.49110906
entropy T*S EENTRO = 0.00436926
eigenvalues EBANDS = -2377.06391235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.59796543 eV
energy without entropy = -375.60233470 energy(sigma->0) = -375.59942185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) :-0.4613203E+01 (-0.4788294E+00)
number of electron 674.0000011 magnetization 55.9729607
augmentation part 200.9326449 magnetization 39.6002710
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.229515 electrons x Angstroem
Tr[quadrupol] -14244.563623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001541 eV
added-field ion interaction -4.586030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13537E+01 rms(broyden)= 0.13536E+01
rms(prec ) = 0.14437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6940
2.0104 0.7840 0.7840 0.5425 0.3158 0.3158 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.06481243
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406249.08315830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.22665259
PAW double counting = 61847.30357202 -60224.51726211
entropy T*S EENTRO = -0.00621162
eigenvalues EBANDS = -2395.56071434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.21116859 eV
energy without entropy = -380.20495697 energy(sigma->0) = -380.20909805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10152
total energy-change (2. order) :-0.2684060E+01 (-0.1554934E+00)
number of electron 674.0000011 magnetization 53.9617762
augmentation part 200.7537547 magnetization 38.2668086
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.128496 electrons x Angstroem
Tr[quadrupol] -14245.404261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000483 eV
added-field ion interaction -1.800765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13293E+01 rms(broyden)= 0.13293E+01
rms(prec ) = 0.14091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6917
2.1096 1.0539 0.6622 0.6622 0.3432 0.3432 0.1055 0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.85113499
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406276.25347641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.16347161
PAW double counting = 61889.84729445 -60266.80925029
entropy T*S EENTRO = -0.00690136
eigenvalues EBANDS = -2372.04864213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89522841 eV
energy without entropy = -382.88832705 energy(sigma->0) = -382.89292796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10020
total energy-change (2. order) :-0.4841424E+00 (-0.5074755E-01)
number of electron 674.0000011 magnetization 51.7650384
augmentation part 200.5657763 magnetization 35.7689228
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.115458 electrons x Angstroem
Tr[quadrupol] -14246.764411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000390 eV
added-field ion interaction -0.584599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93447E+00 rms(broyden)= 0.93445E+00
rms(prec ) = 0.96143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6946
2.1658 1.1086 0.7109 0.7109 0.5708 0.3175 0.3175 0.1055 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06739456
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406320.86870208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.22754492
PAW double counting = 62083.47738222 -60462.21688346
entropy T*S EENTRO = -0.00968811
eigenvalues EBANDS = -2326.41755956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37937078 eV
energy without entropy = -383.36968267 energy(sigma->0) = -383.37614141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10418
total energy-change (2. order) :-0.3036633E+01 (-0.5528770E-01)
number of electron 674.0000011 magnetization 48.0124467
augmentation part 200.4882242 magnetization 32.3447810
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.124183 electrons x Angstroem
Tr[quadrupol] -14247.788480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000451 eV
added-field ion interaction 0.482768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87788E+00 rms(broyden)= 0.87786E+00
rms(prec ) = 0.91114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7001
2.1678 1.1279 1.1279 0.6425 0.6425 0.1055 0.3214 0.3214 0.3283 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13469964
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406352.59040949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.04016386
PAW double counting = 62123.22922052 -60502.72822262
entropy T*S EENTRO = -0.00575777
eigenvalues EBANDS = -2295.85683839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.41600352 eV
energy without entropy = -386.41024575 energy(sigma->0) = -386.41408426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11451
total energy-change (2. order) :-0.4846744E+01 (-0.1238647E+00)
number of electron 674.0000011 magnetization 43.3930069
augmentation part 200.3703595 magnetization 28.5886505
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.143542 electrons x Angstroem
Tr[quadrupol] -14248.932551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000603 eV
added-field ion interaction 0.986303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78044E+00 rms(broyden)= 0.78042E+00
rms(prec ) = 0.83229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7650
2.0948 2.0948 1.1679 0.5896 0.5896 0.6436 0.1055 0.3254 0.3254 0.2661
0.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.63808383
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406389.67600994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.22022721
PAW double counting = 62012.09269939 -60391.17672723
entropy T*S EENTRO = -0.00561713
eigenvalues EBANDS = -2261.71654403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.26274717 eV
energy without entropy = -391.25713004 energy(sigma->0) = -391.26087479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12052
total energy-change (2. order) :-0.5645181E+01 (-0.2095192E+00)
number of electron 674.0000010 magnetization 37.0302113
augmentation part 200.2076399 magnetization 23.3975721
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.202046 electrons x Angstroem
Tr[quadrupol] -14249.489275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001194 eV
added-field ion interaction -6.448494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64394E+00 rms(broyden)= 0.64392E+00
rms(prec ) = 0.68243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8675
3.0132 2.6533 1.1065 0.7894 0.6319 0.6319 0.1055 0.3259 0.3259 0.3625
0.2549 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.20269515
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406419.17894178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.88748397
PAW double counting = 61771.35101522 -60148.55973621
entropy T*S EENTRO = -0.01410421
eigenvalues EBANDS = -2228.95748056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.90792769 eV
energy without entropy = -396.89382348 energy(sigma->0) = -396.90322629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12625
total energy-change (2. order) :-0.6219920E+01 (-0.3515661E+00)
number of electron 674.0000011 magnetization 34.7961814
augmentation part 200.0969197 magnetization 23.5861143
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.240916 electrons x Angstroem
Tr[quadrupol] -14250.182186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001698 eV
added-field ion interaction -11.283065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70334E+00 rms(broyden)= 0.70332E+00
rms(prec ) = 0.72695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8780
3.8199 2.4684 1.0126 0.9324 0.6149 0.6149 0.1055 0.4025 0.3429 0.3429
0.2973 0.2531 0.2073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.36762054
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406440.08812899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.31295457
PAW double counting = 61503.52295324 -59878.49864531
entropy T*S EENTRO = -0.01913183
eigenvalues EBANDS = -2208.08661014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.12784720 eV
energy without entropy = -403.10871537 energy(sigma->0) = -403.12146992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11019
total energy-change (2. order) :-0.1470244E+01 (-0.5495493E-01)
number of electron 674.0000011 magnetization 31.6825819
augmentation part 200.0696787 magnetization 21.3936530
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.259235 electrons x Angstroem
Tr[quadrupol] -14250.237229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001966 eV
added-field ion interaction -13.687932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67222E+00 rms(broyden)= 0.67221E+00
rms(prec ) = 0.69637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8903
4.4290 2.4129 1.0101 1.0101 0.6078 0.6078 0.4767 0.4767 0.1055 0.3154
0.3154 0.2688 0.2183 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.96248558
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406440.28526468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.47540738
PAW double counting = 61470.54280873 -59845.30585903
entropy T*S EENTRO = -0.01335082
eigenvalues EBANDS = -2206.33545912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.59809123 eV
energy without entropy = -404.58474041 energy(sigma->0) = -404.59364095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11589
total energy-change (2. order) :-0.2517919E+01 (-0.8542027E-01)
number of electron 674.0000011 magnetization 25.0861954
augmentation part 200.0346710 magnetization 15.7386689
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.267028 electrons x Angstroem
Tr[quadrupol] -14250.351046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002086 eV
added-field ion interaction -13.302730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61030E+00 rms(broyden)= 0.61029E+00
rms(prec ) = 0.64005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0547
6.7252 2.2543 1.1483 1.1483 0.8726 0.6673 0.6673 0.5734 0.3501 0.3230
0.3230 0.1055 0.2562 0.2081 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.34756752
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406435.07671201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.58685291
PAW double counting = 61456.05781202 -59830.82847871
entropy T*S EENTRO = -0.00366106
eigenvalues EBANDS = -2212.56053147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.11601008 eV
energy without entropy = -407.11234902 energy(sigma->0) = -407.11478973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13229
total energy-change (2. order) :-0.3680203E+01 (-0.2315224E+00)
number of electron 674.0000010 magnetization 21.4244749
augmentation part 200.0205887 magnetization 14.5955628
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.266618 electrons x Angstroem
Tr[quadrupol] -14250.374569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002080 eV
added-field ion interaction -13.282314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57112E+00 rms(broyden)= 0.57110E+00
rms(prec ) = 0.58826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
8.5969 2.1780 1.3821 1.3821 0.8905 0.6735 0.6735 0.5873 0.1055 0.3880
0.3233 0.3233 0.2790 0.2611 0.2081 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.36798933
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406414.33985586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.52748491
PAW double counting = 61460.78037598 -59835.97860365
entropy T*S EENTRO = -0.02704521
eigenvalues EBANDS = -2233.48769923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.79621300 eV
energy without entropy = -410.76916779 energy(sigma->0) = -410.78719793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11525
total energy-change (2. order) :-0.1855575E+01 (-0.5733184E-01)
number of electron 674.0000010 magnetization 19.8006765
augmentation part 200.0091054 magnetization 14.8609180
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.228213 electrons x Angstroem
Tr[quadrupol] -14250.319923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001524 eV
added-field ion interaction -9.326318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57481E+00 rms(broyden)= 0.57481E+00
rms(prec ) = 0.58161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
9.1212 2.1833 1.4375 1.4375 0.8565 0.6809 0.6809 0.5954 0.3918 0.3232
0.3232 0.1055 0.2572 0.2572 0.2062 0.2062 0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.32454192
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406393.31146837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.69437393
PAW double counting = 61465.74305167 -59841.28730024
entropy T*S EENTRO = -0.02871983
eigenvalues EBANDS = -2258.14740774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.65178794 eV
energy without entropy = -412.62306810 energy(sigma->0) = -412.64221466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10440
total energy-change (2. order) :-0.1036270E+01 (-0.1026143E-01)
number of electron 674.0000010 magnetization 19.0084706
augmentation part 200.0194664 magnetization 14.8487330
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.222355 electrons x Angstroem
Tr[quadrupol] -14250.158882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001446 eV
added-field ion interaction -8.423523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56633E+00 rms(broyden)= 0.56633E+00
rms(prec ) = 0.57122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
9.1282 2.1839 1.4377 1.4377 0.8562 0.6811 0.6811 0.5955 0.3915 0.3232
0.3232 0.1055 0.2568 0.2568 0.2063 0.2049 0.1770 0.0097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.22741417
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406382.01137998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.61702126
PAW double counting = 61450.06434095 -59825.64055334
entropy T*S EENTRO = -0.02310890
eigenvalues EBANDS = -2270.28293320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.68805832 eV
energy without entropy = -413.66494943 energy(sigma->0) = -413.68035536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) :-0.3945274E+00 (-0.3246420E-02)
number of electron 674.0000010 magnetization 17.6460797
augmentation part 200.0249418 magnetization 13.8454858
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.220190 electrons x Angstroem
Tr[quadrupol] -14250.069727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001418 eV
added-field ion interaction -7.684550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56545E+00 rms(broyden)= 0.56545E+00
rms(prec ) = 0.57102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0633
9.3450 2.1916 1.4351 1.4351 0.8716 0.6817 0.6817 0.5977 0.3524 0.3524
0.1055 0.3907 0.3232 0.3232 0.2672 0.2672 0.2081 0.1968 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.96641442
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406376.97183852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.21750894
PAW double counting = 61434.81686671 -59810.33142004
entropy T*S EENTRO = -0.02015467
eigenvalues EBANDS = -2276.12110325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.08258569 eV
energy without entropy = -414.06243101 energy(sigma->0) = -414.07586746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10876
total energy-change (2. order) :-0.2450257E+00 (-0.3583519E-02)
number of electron 674.0000010 magnetization 14.5942226
augmentation part 200.0219713 magnetization 11.3920347
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.219519 electrons x Angstroem
Tr[quadrupol] -14249.944008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001410 eV
added-field ion interaction -7.661111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56992E+00 rms(broyden)= 0.56992E+00
rms(prec ) = 0.57640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1257
10.2419 2.1961 1.3936 1.3936 0.9200 0.9200 0.9228 0.6747 0.6747 0.6085
0.4127 0.1055 0.3251 0.3251 0.2899 0.2899 0.2515 0.2082 0.1931 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.98986232
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406370.40325434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95530112
PAW double counting = 61418.49252697 -59793.96842759
entropy T*S EENTRO = -0.01334864
eigenvalues EBANDS = -2282.74141195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.32761138 eV
energy without entropy = -414.31426274 energy(sigma->0) = -414.32316183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12155
total energy-change (2. order) :-0.4157585E+00 (-0.1061271E-01)
number of electron 674.0000010 magnetization 10.5817051
augmentation part 200.0221536 magnetization 8.4310874
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.205304 electrons x Angstroem
Tr[quadrupol] -14249.701873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001233 eV
added-field ion interaction -7.165029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53168E+00 rms(broyden)= 0.53168E+00
rms(prec ) = 0.53670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2218
11.9201 2.1743 1.6158 1.6158 1.2527 1.2527 0.8564 0.6758 0.6758 0.6157
0.4873 0.1055 0.3237 0.3237 0.3436 0.3436 0.2527 0.2527 0.2082 0.1938
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.48612143
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406357.27260632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48505423
PAW double counting = 61397.78542551 -59773.29675196
entropy T*S EENTRO = 0.00492326
eigenvalues EBANDS = -2296.29667672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.74336983 eV
energy without entropy = -414.74829309 energy(sigma->0) = -414.74501092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12206
total energy-change (2. order) :-0.4249544E+00 (-0.1044355E-01)
number of electron 674.0000010 magnetization 7.6635845
augmentation part 200.0310042 magnetization 6.1119472
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.169061 electrons x Angstroem
Tr[quadrupol] -14249.228532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000836 eV
added-field ion interaction -4.891313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41475E+00 rms(broyden)= 0.41474E+00
rms(prec ) = 0.42467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2979
13.8949 2.1124 1.8414 1.8414 1.2936 1.2936 0.7035 0.7035 0.7195 0.6194
0.6194 0.4547 0.1055 0.3234 0.3234 0.3572 0.2836 0.2582 0.2360 0.2081
0.1936 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.76023371
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406335.86085726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94974910
PAW double counting = 61389.64263985 -59765.33478118
entropy T*S EENTRO = 0.01282014
eigenvalues EBANDS = -2319.69926931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16832421 eV
energy without entropy = -415.18114435 energy(sigma->0) = -415.17259759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11888
total energy-change (2. order) :-0.2261742E+00 (-0.5987931E-02)
number of electron 674.0000010 magnetization 6.4955301
augmentation part 200.0545768 magnetization 5.3872204
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.144768 electrons x Angstroem
Tr[quadrupol] -14248.596059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000613 eV
added-field ion interaction -3.756544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36365E+00 rms(broyden)= 0.36364E+00
rms(prec ) = 0.38009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
15.7271 2.0141 1.8462 1.8462 1.4630 1.4630 0.8404 0.8404 0.7220 0.6488
0.6488 0.5054 0.3650 0.3238 0.3238 0.1055 0.3014 0.2624 0.2513 0.2082
0.1940 0.1829 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.89522578
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406310.19870325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51481660
PAW double counting = 61420.74368117 -59796.91390733
entropy T*S EENTRO = 0.00858699
eigenvalues EBANDS = -2345.80533909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39449840 eV
energy without entropy = -415.40308538 energy(sigma->0) = -415.39736073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11196
total energy-change (2. order) :-0.5152120E+00 (-0.4287625E-02)
number of electron 674.0000010 magnetization 6.1301460
augmentation part 200.0973426 magnetization 5.1285988
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.136803 electrons x Angstroem
Tr[quadrupol] -14247.754977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000548 eV
added-field ion interaction -3.549847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25370E+00 rms(broyden)= 0.25370E+00
rms(prec ) = 0.27210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
18.4564 2.0731 2.0731 1.8570 1.6761 1.6761 0.9499 0.9499 0.6549 0.6549
0.6960 0.5633 0.4728 0.1055 0.3660 0.3239 0.3239 0.3115 0.2566 0.2484
0.2081 0.1936 0.1668 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.10198867
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406279.26962780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.74309730
PAW double counting = 61492.70717106 -59869.65351781
entropy T*S EENTRO = 0.00704690
eigenvalues EBANDS = -2375.90700944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90971038 eV
energy without entropy = -415.91675729 energy(sigma->0) = -415.91205935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10828
total energy-change (2. order) :-0.6014095E+00 (-0.4092498E-02)
number of electron 674.0000010 magnetization 4.9622558
augmentation part 200.1532493 magnetization 3.9505919
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.112664 electrons x Angstroem
Tr[quadrupol] -14246.988433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction -2.251179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21087E+00 rms(broyden)= 0.21086E+00
rms(prec ) = 0.22297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5365
20.4454 2.1745 2.1745 1.9610 1.9610 1.5366 0.9986 0.9986 0.6660 0.6660
0.6320 0.6320 0.5550 0.1055 0.3887 0.3239 0.3239 0.3277 0.2966 0.2578
0.2468 0.2081 0.1936 0.1669 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.40083287
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406249.17613419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90847753
PAW double counting = 61557.97054007 -59935.66047761
entropy T*S EENTRO = 0.00763966
eigenvalues EBANDS = -2406.32313896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51111992 eV
energy without entropy = -416.51875958 energy(sigma->0) = -416.51366647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10536
total energy-change (2. order) :-0.2957971E+00 (-0.2359934E-02)
number of electron 674.0000010 magnetization 3.8034863
augmentation part 200.1944440 magnetization 2.9976671
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.057250 electrons x Angstroem
Tr[quadrupol] -14246.225180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction -3.022856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15199E+00 rms(broyden)= 0.15199E+00
rms(prec ) = 0.16003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5479
21.5435 2.1811 2.1811 2.0838 2.0838 1.4733 1.0172 1.0172 0.6821 0.6821
0.6741 0.6741 0.5740 0.4483 0.1055 0.3240 0.3240 0.3550 0.3095 0.2681
0.2553 0.2474 0.2081 0.1936 0.1668 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.62943102
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406223.20187873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39687747
PAW double counting = 61591.95653181 -59970.16996431
entropy T*S EENTRO = 0.00595975
eigenvalues EBANDS = -2430.78501475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80691701 eV
energy without entropy = -416.81287676 energy(sigma->0) = -416.80890359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10491
total energy-change (2. order) :-0.2126673E+00 (-0.1563768E-02)
number of electron 674.0000010 magnetization 2.9500836
augmentation part 200.2245827 magnetization 2.3839988
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.017985 electrons x Angstroem
Tr[quadrupol] -14245.718316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.217939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10960E+00 rms(broyden)= 0.10960E+00
rms(prec ) = 0.11644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
22.2408 2.3842 2.3842 1.9621 1.9621 1.4513 1.0258 1.0258 0.7734 0.7734
0.6697 0.6697 0.5797 0.4958 0.1055 0.3740 0.3241 0.3241 0.3204 0.2976
0.2565 0.2492 0.1936 0.2083 0.2112 0.1668 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43443475
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406203.91671156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03225372
PAW double counting = 61611.44235620 -59990.02198569
entropy T*S EENTRO = 0.00342813
eigenvalues EBANDS = -2451.35450055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01958428 eV
energy without entropy = -417.02301241 energy(sigma->0) = -417.02072699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.1312548E+00 (-0.8833814E-03)
number of electron 674.0000010 magnetization 2.2663012
augmentation part 200.2429683 magnetization 1.8802862
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.005573 electrons x Angstroem
Tr[quadrupol] -14245.340765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.410656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87755E-01 rms(broyden)= 0.87752E-01
rms(prec ) = 0.91610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
22.5194 2.4150 2.4150 1.9203 1.9203 1.4792 1.0872 1.0872 0.8065 0.8065
0.6651 0.6651 0.5923 0.5017 0.4285 0.1055 0.3241 0.3241 0.3500 0.3085
0.2737 0.2569 0.2463 0.2081 0.1937 0.1668 0.1721 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24172603
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406190.94056954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80623349
PAW double counting = 61622.59097901 -60001.38727332
entropy T*S EENTRO = 0.00126650
eigenvalues EBANDS = -2464.82434202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15083912 eV
energy without entropy = -417.15210562 energy(sigma->0) = -417.15126128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10484
total energy-change (2. order) :-0.8491682E-01 (-0.5332131E-03)
number of electron 674.0000010 magnetization 1.6296132
augmentation part 200.2501465 magnetization 1.3897655
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.009466 electrons x Angstroem
Tr[quadrupol] -14244.960907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.697527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73423E-01 rms(broyden)= 0.73422E-01
rms(prec ) = 0.80219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5091
22.8807 2.5674 2.5674 1.6600 1.5729 1.5729 1.3272 1.3272 0.7960 0.7960
0.6656 0.6656 0.6648 0.6044 0.6044 0.1055 0.4014 0.3239 0.3239 0.3481
0.3083 0.2665 0.2562 0.2481 0.2081 0.1936 0.1727 0.1669 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.95485343
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406179.52263132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67198305
PAW double counting = 61621.66906401 -60000.49807102
entropy T*S EENTRO = -0.00007660
eigenvalues EBANDS = -2475.87201822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23575594 eV
energy without entropy = -417.23567933 energy(sigma->0) = -417.23573040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11036
total energy-change (2. order) :-0.9139254E-01 (-0.7372608E-03)
number of electron 674.0000010 magnetization 0.6724517
augmentation part 200.2428394 magnetization 0.5633681
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.011059 electrons x Angstroem
Tr[quadrupol] -14244.595677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.781892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57353E-01 rms(broyden)= 0.57351E-01
rms(prec ) = 0.59276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
23.5544 2.7659 2.7659 1.5347 1.5347 1.6265 1.6265 1.0650 0.9842 0.8566
0.8566 0.6695 0.6695 0.5826 0.5325 0.5325 0.1055 0.3670 0.3238 0.3238
0.3312 0.3054 0.2613 0.2534 0.2473 0.2081 0.1936 0.1726 0.1669 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.87048771
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406168.98023499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58520764
PAW double counting = 61605.21290428 -59983.81798713
entropy T*S EENTRO = -0.00031484
eigenvalues EBANDS = -2486.55835188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32714848 eV
energy without entropy = -417.32683364 energy(sigma->0) = -417.32704353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11506
total energy-change (2. order) :-0.9507734E-01 (-0.1046205E-02)
number of electron 674.0000010 magnetization -0.1231169
augmentation part 200.2406396 magnetization -0.0396987
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.011221 electrons x Angstroem
Tr[quadrupol] -14244.114176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.726387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62520E-01 rms(broyden)= 0.62519E-01
rms(prec ) = 0.67496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5311
24.0705 2.9257 2.9257 1.8010 1.8010 1.6411 1.6411 1.0624 1.0624 0.8504
0.8504 0.6690 0.6690 0.6307 0.5604 0.5604 0.1055 0.3968 0.3239 0.3239
0.3476 0.3074 0.2794 0.2553 0.2471 0.2471 0.2081 0.1936 0.1725 0.1669
0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92599267
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406153.62811298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45442994
PAW double counting = 61600.10100078 -59978.62514934
entropy T*S EENTRO = -0.00037498
eigenvalues EBANDS = -2502.01115264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42222582 eV
energy without entropy = -417.42185084 energy(sigma->0) = -417.42210082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11570
total energy-change (2. order) :-0.7211017E-01 (-0.1021834E-02)
number of electron 674.0000010 magnetization -0.4516121
augmentation part 200.2413916 magnetization -0.2203663
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.016468 electrons x Angstroem
Tr[quadrupol] -14243.663119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.016930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74819E-01 rms(broyden)= 0.74818E-01
rms(prec ) = 0.79901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5232
24.2756 3.6417 2.1646 2.1646 2.0170 1.6525 1.6525 1.1443 1.1443 0.8667
0.8667 0.6671 0.6671 0.6276 0.5790 0.5790 0.4269 0.1055 0.3239 0.3239
0.3519 0.3232 0.3085 0.2580 0.2567 0.2482 0.2081 0.1936 0.1972 0.1725
0.1669 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.63544556
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406139.87715601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34468121
PAW double counting = 61600.75962324 -59979.26842803
entropy T*S EENTRO = -0.00000077
eigenvalues EBANDS = -2515.44964191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49433598 eV
energy without entropy = -417.49433522 energy(sigma->0) = -417.49433573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11303
total energy-change (2. order) :-0.5902553E-01 (-0.6658539E-03)
number of electron 674.0000010 magnetization -0.3265686
augmentation part 200.2411691 magnetization -0.0484370
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.029833 electrons x Angstroem
Tr[quadrupol] -14243.385783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -1.664205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60612E-01 rms(broyden)= 0.60611E-01
rms(prec ) = 0.62573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5273
24.2350 4.4413 2.4904 2.4904 1.6031 1.6031 1.6066 1.2742 1.2742 0.8992
0.8992 0.6680 0.6680 0.5949 0.5949 0.5643 0.5643 0.1055 0.3879 0.3239
0.3239 0.3547 0.3102 0.2879 0.2582 0.2490 0.2490 0.2081 0.1936 0.1726
0.1698 0.1668 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.98815254
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406131.75284459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27303952
PAW double counting = 61600.22554424 -59978.69541355
entropy T*S EENTRO = 0.00041846
eigenvalues EBANDS = -2522.95339886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55336151 eV
energy without entropy = -417.55377997 energy(sigma->0) = -417.55350100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11763
total energy-change (2. order) :-0.7129984E-01 (-0.8629022E-03)
number of electron 674.0000010 magnetization -0.0441886
augmentation part 200.2372089 magnetization 0.1737095
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.045316 electrons x Angstroem
Tr[quadrupol] -14243.187599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction -2.392755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41078E-01 rms(broyden)= 0.41077E-01
rms(prec ) = 0.42145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
24.1169 4.8452 2.6345 2.6345 1.5982 1.5982 1.5065 1.3591 1.3591 0.9314
0.9314 0.6707 0.6707 0.6607 0.6607 0.5391 0.5391 0.4890 0.1055 0.3239
0.3239 0.3760 0.3512 0.3081 0.2785 0.2574 0.2488 0.2471 0.2081 0.1936
0.1725 0.1685 0.1668 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.25956793
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406126.92490416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22549845
PAW double counting = 61594.46765705 -59972.80676557
entropy T*S EENTRO = 0.00029644
eigenvalues EBANDS = -2527.20715222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62466135 eV
energy without entropy = -417.62495778 energy(sigma->0) = -417.62476016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11469
total energy-change (2. order) :-0.4199325E-01 (-0.5243876E-03)
number of electron 674.0000010 magnetization -0.0561569
augmentation part 200.2315144 magnetization 0.0682658
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.061239 electrons x Angstroem
Tr[quadrupol] -14243.094362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction -3.050783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25401E-01 rms(broyden)= 0.25400E-01
rms(prec ) = 0.26241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5242
24.2424 5.5238 2.5901 2.5901 1.5628 1.5628 1.5754 1.5754 1.4513 0.9463
0.9463 0.6703 0.6703 0.7417 0.7417 0.5903 0.5561 0.5561 0.1055 0.4070
0.3643 0.3239 0.3239 0.3260 0.3066 0.2708 0.2574 0.2475 0.2475 0.2081
0.1936 0.1726 0.1686 0.1668 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60149004
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406125.29563882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21367614
PAW double counting = 61589.84381607 -59968.07389924
entropy T*S EENTRO = -0.00002708
eigenvalues EBANDS = -2528.31721243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66665460 eV
energy without entropy = -417.66662751 energy(sigma->0) = -417.66664557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11306
total energy-change (2. order) :-0.6699880E-01 (-0.3744942E-03)
number of electron 674.0000010 magnetization -0.1900386
augmentation part 200.2309753 magnetization -0.0954329
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.075413 electrons x Angstroem
Tr[quadrupol] -14242.966349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000166 eV
added-field ion interaction -3.531901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18762E-01 rms(broyden)= 0.18761E-01
rms(prec ) = 0.20161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5744
24.5308 7.1910 2.6242 2.6242 1.9255 1.9255 1.5459 1.5459 1.2468 0.9807
0.9807 0.8400 0.8400 0.6693 0.6693 0.6041 0.6041 0.5900 0.5295 0.1055
0.3877 0.3239 0.3239 0.3560 0.3089 0.3089 0.2685 0.2571 0.2490 0.2456
0.2081 0.1936 0.1726 0.1686 0.1668 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.12031564
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406121.82989427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14448560
PAW double counting = 61592.28019138 -59970.52314051
entropy T*S EENTRO = -0.00015849
eigenvalues EBANDS = -2531.28659347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73365340 eV
energy without entropy = -417.73349491 energy(sigma->0) = -417.73360057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11936
total energy-change (2. order) :-0.9029646E-01 (-0.5341188E-03)
number of electron 674.0000010 magnetization -0.1566421
augmentation part 200.2329949 magnetization -0.0641666
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.086667 electrons x Angstroem
Tr[quadrupol] -14242.820884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000220 eV
added-field ion interaction -3.800395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18146E-01 rms(broyden)= 0.18145E-01
rms(prec ) = 0.19928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6054
24.5625 8.9096 2.8018 2.8018 1.8961 1.8961 1.5820 1.5820 1.1235 1.0406
1.0406 0.9666 0.6695 0.6695 0.7664 0.7664 0.6226 0.5498 0.5498 0.1055
0.4201 0.3239 0.3239 0.3723 0.3528 0.3058 0.3058 0.2668 0.2567 0.2491
0.2457 0.2081 0.1936 0.1726 0.1686 0.1668 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85176803
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406117.37774809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04390805
PAW double counting = 61595.27255004 -59973.55120142
entropy T*S EENTRO = -0.00013950
eigenvalues EBANDS = -2535.42422770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82394986 eV
energy without entropy = -417.82381036 energy(sigma->0) = -417.82390336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11553
total energy-change (2. order) :-0.9712423E-01 (-0.2833967E-03)
number of electron 674.0000010 magnetization -0.0537455
augmentation part 200.2339403 magnetization 0.0079295
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.095533 electrons x Angstroem
Tr[quadrupol] -14242.761452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000267 eV
added-field ion interaction -3.904132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11937E-01 rms(broyden)= 0.11936E-01
rms(prec ) = 0.12383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6315
24.3763 10.5657 2.9275 2.9275 2.2560 1.6049 1.6049 1.4057 1.4057 1.0862
1.0862 1.0414 0.7942 0.7942 0.6697 0.6697 0.5813 0.5813 0.5964 0.5128
0.1055 0.3874 0.3239 0.3239 0.3593 0.3237 0.3082 0.2850 0.2654 0.2567
0.2490 0.2456 0.2081 0.1936 0.1726 0.1686 0.1668 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.74798434
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406115.55287523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94947930
PAW double counting = 61597.28127040 -59975.57238771
entropy T*S EENTRO = -0.00009586
eigenvalues EBANDS = -2537.13559004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92107408 eV
energy without entropy = -417.92097822 energy(sigma->0) = -417.92104213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10895
total energy-change (2. order) :-0.3838109E-01 (-0.7149805E-04)
number of electron 674.0000010 magnetization -0.0283447
augmentation part 200.2343305 magnetization -0.0007156
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.102877 electrons x Angstroem
Tr[quadrupol] -14242.768791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000310 eV
added-field ion interaction -3.897307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70977E-02 rms(broyden)= 0.70972E-02
rms(prec ) = 0.75840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6287
24.3414 11.2537 2.9982 2.9982 2.3925 1.6102 1.6102 1.4458 1.4458 1.1257
1.1257 0.9450 0.8352 0.8352 0.6695 0.6695 0.5917 0.5917 0.5486 0.5486
0.4528 0.1055 0.3883 0.3239 0.3239 0.3578 0.3155 0.3055 0.2743 0.2649
0.2564 0.2489 0.2457 0.2081 0.1936 0.1726 0.1686 0.1668 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75476649
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406115.70981250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91632470
PAW double counting = 61599.78047646 -59978.09196955
entropy T*S EENTRO = -0.00013949
eigenvalues EBANDS = -2536.97024200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.95945517 eV
energy without entropy = -417.95931568 energy(sigma->0) = -417.95940867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9871
total energy-change (2. order) :-0.7005108E-02 (-0.1688623E-04)
number of electron 674.0000010 magnetization -0.0161169
augmentation part 200.2354488 magnetization 0.0016402
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.107292 electrons x Angstroem
Tr[quadrupol] -14242.785332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000337 eV
added-field ion interaction -3.744441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49771E-02 rms(broyden)= 0.49767E-02
rms(prec ) = 0.60396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6221
24.3222 11.6450 3.0217 3.0217 2.4383 1.6076 1.6076 1.5625 1.5625 1.0706
1.0706 1.0647 0.8517 0.8517 0.6700 0.6700 0.6698 0.6698 0.6043 0.5442
0.5442 0.1055 0.3911 0.3239 0.3239 0.3625 0.3406 0.3057 0.3057 0.2697
0.2582 0.2555 0.2489 0.2456 0.2081 0.1936 0.1726 0.1686 0.1668 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.90760531
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406115.88551780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90835413
PAW double counting = 61601.55980575 -59979.89752682
entropy T*S EENTRO = -0.00020072
eigenvalues EBANDS = -2536.92012087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96646028 eV
energy without entropy = -417.96625956 energy(sigma->0) = -417.96639337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8911
total energy-change (2. order) :-0.1814717E-02 (-0.9202022E-05)
number of electron 674.0000010 magnetization 0.0010780
augmentation part 200.2356998 magnetization 0.0130764
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.110518 electrons x Angstroem
Tr[quadrupol] -14242.813199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000357 eV
added-field ion interaction -3.527291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35353E-02 rms(broyden)= 0.35351E-02
rms(prec ) = 0.40522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6086
24.2826 11.8257 3.0290 3.0290 2.4680 1.6021 1.6021 1.6796 1.6796 1.2243
1.0801 1.0801 0.8584 0.8584 0.6698 0.6698 0.6815 0.6815 0.6777 0.5539
0.5539 0.1055 0.4033 0.3889 0.3239 0.3239 0.3567 0.3192 0.3094 0.2898
0.2081 0.1936 0.2669 0.2570 0.2515 0.2465 0.2465 0.1726 0.1686 0.1668
0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.12473524
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406116.40765220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90894651
PAW double counting = 61601.21936101 -59979.55985760
entropy T*S EENTRO = -0.00018758
eigenvalues EBANDS = -2536.61476111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96827500 eV
energy without entropy = -417.96808742 energy(sigma->0) = -417.96821247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8228
total energy-change (2. order) :-0.7451471E-03 (-0.4405557E-05)
number of electron 674.0000010 magnetization 0.0119307
augmentation part 200.2354671 magnetization 0.0175445
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.113495 electrons x Angstroem
Tr[quadrupol] -14242.863021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000377 eV
added-field ion interaction -2.945038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22932E-02 rms(broyden)= 0.22929E-02
rms(prec ) = 0.24853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5984
24.2502 11.9155 3.0939 3.0939 2.4959 1.7861 1.7861 1.5970 1.5970 1.2889
1.1138 1.1138 0.8762 0.8762 0.6699 0.6699 0.7219 0.7219 0.7241 0.5628
0.5628 0.4876 0.1055 0.4043 0.3239 0.3239 0.3705 0.3565 0.3148 0.3065
0.2829 0.2081 0.1936 0.2664 0.2568 0.2492 0.2459 0.2445 0.1726 0.1686
0.1668 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.70696837
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406117.11155022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91157574
PAW double counting = 61600.50704776 -59978.84625121
entropy T*S EENTRO = -0.00020554
eigenvalues EBANDS = -2536.49774577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96902014 eV
energy without entropy = -417.96881461 energy(sigma->0) = -417.96895163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7168
total energy-change (2. order) :-0.5460519E-03 (-0.1622169E-05)
number of electron 674.0000010 magnetization 0.0157425
augmentation part 200.2353981 magnetization 0.0175290
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.115534 electrons x Angstroem
Tr[quadrupol] -14242.889804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000391 eV
added-field ion interaction -2.653246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19634E-02 rms(broyden)= 0.19631E-02
rms(prec ) = 0.23873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5845
24.2435 11.9710 3.0683 3.0683 2.4044 1.9376 1.9376 1.5975 1.5975 1.3300
1.1876 1.1876 0.9073 0.9073 0.7743 0.7743 0.6699 0.6699 0.6623 0.5804
0.5804 0.4972 0.4972 0.1055 0.3926 0.3239 0.3239 0.3636 0.3415 0.3081
0.3081 0.2081 0.1936 0.2783 0.2650 0.2566 0.2496 0.2451 0.2437 0.1726
0.1686 0.1668 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.99874700
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406117.60277839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91188931
PAW double counting = 61600.58079055 -59978.92794173
entropy T*S EENTRO = -0.00023230
eigenvalues EBANDS = -2536.29118137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96956620 eV
energy without entropy = -417.96933389 energy(sigma->0) = -417.96948876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6834
total energy-change (2. order) :-0.4692847E-03 (-0.1121486E-05)
number of electron 674.0000010 magnetization 0.0082923
augmentation part 200.2351687 magnetization 0.0081914
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.119602 electrons x Angstroem
Tr[quadrupol] -14242.675747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000418 eV
added-field ion interaction -7.028833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31786E-02 rms(broyden)= 0.31784E-02
rms(prec ) = 0.45668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5767
24.2690 12.0184 2.9688 2.9688 2.5656 2.5656 1.5985 1.5985 1.5642 1.5642
1.1016 1.1016 1.1210 0.9231 0.8654 0.8654 0.6698 0.6698 0.6482 0.6482
0.5523 0.5523 0.5312 0.1055 0.3963 0.3885 0.3239 0.3239 0.3519 0.3301
0.3071 0.3071 0.2081 0.1936 0.2747 0.2648 0.2566 0.2492 0.2456 0.2423
0.1726 0.1686 0.1668 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.62313164
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406118.08692803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91304602
PAW double counting = 61600.10888025 -59978.45691400
entropy T*S EENTRO = -0.00023242
eigenvalues EBANDS = -2531.43215967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97003548 eV
energy without entropy = -417.96980306 energy(sigma->0) = -417.96995801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6770
total energy-change (2. order) :-0.5659279E-03 (-0.7787709E-06)
number of electron 674.0000010 magnetization 0.0084675
augmentation part 200.2351457 magnetization 0.0091671
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.123319 electrons x Angstroem
Tr[quadrupol] -14242.567671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000445 eV
added-field ion interaction -9.454918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23944E-02 rms(broyden)= 0.23943E-02
rms(prec ) = 0.35057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6110
24.1218 12.0194 3.6163 2.4453 2.1042 2.1042 1.6249 1.6249 1.4425 1.2320
1.2320 0.8681 0.8681 0.6893 0.6893 0.5941 0.5941 0.5020 0.5020 0.4796
0.1060 0.4176 0.3740 0.3587 0.1653 0.1668 0.1689 0.1726 0.1934 0.2081
0.3211 0.3097 0.3055 0.2852 0.2736 0.2641 0.2552 0.2433 0.2462 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.19702062
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406118.42745396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91408455
PAW double counting = 61599.31531334 -59977.65939616
entropy T*S EENTRO = -0.00022290
eigenvalues EBANDS = -2528.67108763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97060141 eV
energy without entropy = -417.97037851 energy(sigma->0) = -417.97052711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6446
total energy-change (2. order) :-0.2496304E-03 (-0.4559527E-06)
number of electron 674.0000010 magnetization 0.0101522
augmentation part 200.2353345 magnetization 0.0103753
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.124779 electrons x Angstroem
Tr[quadrupol] -14242.514617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000455 eV
added-field ion interaction -10.683685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21286E-02 rms(broyden)= 0.21284E-02
rms(prec ) = 0.30071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5991
24.1235 12.0365 3.8176 2.5122 2.0821 2.0821 1.6235 1.6235 1.8557 1.2076
1.2076 0.9103 0.9103 0.6788 0.6788 0.6033 0.6033 0.5744 0.4943 0.4943
0.0963 0.4334 0.3980 0.3610 0.3456 0.1725 0.1654 0.1670 0.1689 0.1936
0.2083 0.3189 0.3079 0.2958 0.2846 0.2703 0.2633 0.2555 0.2497 0.2427
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.96824251
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406118.57232115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91348238
PAW double counting = 61599.62052916 -59977.97030643
entropy T*S EENTRO = -0.00022425
eigenvalues EBANDS = -2527.29139398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97085104 eV
energy without entropy = -417.97062679 energy(sigma->0) = -417.97077629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6620
total energy-change (2. order) :-0.2975635E-03 (-0.6439453E-06)
number of electron 674.0000010 magnetization 0.0058487
augmentation part 200.2352799 magnetization 0.0053417
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.125024 electrons x Angstroem
Tr[quadrupol] -14242.505137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000457 eV
added-field ion interaction -11.077697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14249E-02 rms(broyden)= 0.14244E-02
rms(prec ) = 0.19510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5807
24.1192 12.0208 3.8804 2.5952 2.0357 2.0357 2.0286 1.6288 1.6288 1.2017
1.2017 0.8974 0.8974 0.6545 0.6545 0.7177 0.6816 0.5573 0.5573 0.5608
0.5380 0.0516 0.4071 0.3797 0.3522 0.3282 0.3186 0.1654 0.1672 0.1688
0.1726 0.1936 0.2082 0.3038 0.2887 0.2784 0.2659 0.2573 0.2427 0.2457
0.2511 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.57422918
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406118.92278750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91452004
PAW double counting = 61599.39021332 -59977.73955022
entropy T*S EENTRO = -0.00022245
eigenvalues EBANDS = -2526.54869171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97114860 eV
energy without entropy = -417.97092615 energy(sigma->0) = -417.97107445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5086
total energy-change (2. order) :-0.1900961E-03 (-0.1540847E-06)
number of electron 674.0000010 magnetization -0.0006706
augmentation part 200.2351936 magnetization -0.0000890
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.125419 electrons x Angstroem
Tr[quadrupol] -14242.506287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000460 eV
added-field ion interaction -11.112739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88930E-03 rms(broyden)= 0.88896E-03
rms(prec ) = 0.12201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5718
24.1588 11.9891 4.0224 2.7400 2.2611 1.9812 1.9812 1.6290 1.6290 1.1958
1.1958 0.9380 0.9380 0.7631 0.7631 0.7491 0.7200 0.5747 0.5747 0.5281
0.5281 0.0597 0.4522 0.3951 0.3746 0.3533 0.3267 0.3183 0.1653 0.1671
0.1688 0.1726 0.1936 0.2085 0.3041 0.2779 0.2779 0.2660 0.2572 0.2424
0.2525 0.2456 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.53918432
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406119.08335244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91498680
PAW double counting = 61599.13908917 -59977.48756571
entropy T*S EENTRO = -0.00021836
eigenvalues EBANDS = -2526.35460320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97133870 eV
energy without entropy = -417.97112033 energy(sigma->0) = -417.97126591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4474
total energy-change (2. order) :-0.2443023E-03 (-0.9226166E-07)
number of electron 674.0000010 magnetization -0.0017413
augmentation part 200.2351488 magnetization 0.0003624
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.125414 electrons x Angstroem
Tr[quadrupol] -14242.523650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000460 eV
added-field ion interaction -10.738121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59018E-03 rms(broyden)= 0.58965E-03
rms(prec ) = 0.72755E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5750
24.1688 11.9597 4.4473 3.0204 2.3568 1.9974 1.9974 1.6307 1.6307 1.2594
1.2594 0.9887 0.9887 0.8425 0.8425 0.7010 0.7010 0.6073 0.6073 0.5395
0.5395 0.5454 0.0581 0.4148 0.3877 0.3684 0.3512 0.3251 0.3187 0.1653
0.1671 0.1688 0.1726 0.1936 0.2084 0.3041 0.2762 0.2762 0.2662 0.2570
0.2425 0.2529 0.2457 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.91380156
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406119.17855178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91504512
PAW double counting = 61599.01353321 -59977.36184485
entropy T*S EENTRO = -0.00021952
eigenvalues EBANDS = -2526.63448746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97158300 eV
energy without entropy = -417.97136348 energy(sigma->0) = -417.97150983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5072
total energy-change (2. order) :-0.3564012E-03 (-0.1981447E-06)
number of electron 674.0000010 magnetization 0.0008010
augmentation part 200.2350525 magnetization 0.0028097
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.125344 electrons x Angstroem
Tr[quadrupol] -14242.560474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000460 eV
added-field ion interaction -9.984163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68369E-03 rms(broyden)= 0.68324E-03
rms(prec ) = 0.93292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5231
20.3271 11.7778 4.1971 2.6700 2.3232 1.6624 1.6624 1.8973 1.2975 1.2975
0.9234 0.9234 0.8414 0.7443 0.0448 0.6607 0.5915 0.5830 0.5830 0.4904
0.3967 0.3967 0.1934 0.1726 0.1653 0.1673 0.1687 0.3747 0.3649 0.3256
0.3134 0.3055 0.3055 0.2341 0.2752 0.2647 0.2619 0.2504 0.2427 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.66776070
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406119.37046427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91540999
PAW double counting = 61599.00830820 -59977.35716902
entropy T*S EENTRO = -0.00021954
eigenvalues EBANDS = -2527.19670620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97193940 eV
energy without entropy = -417.97171986 energy(sigma->0) = -417.97186622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3829
total energy-change (2. order) :-0.2172484E-03 (-0.9992250E-07)
number of electron 674.0000010 magnetization -0.0000177
augmentation part 200.2350172 magnetization 0.0011131
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.125427 electrons x Angstroem
Tr[quadrupol] -14242.576171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000460 eV
added-field ion interaction -9.616525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32452E-03 rms(broyden)= 0.32356E-03
rms(prec ) = 0.36130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5185
20.4325 11.7781 4.3495 3.0227 2.3164 1.9873 1.6624 1.6624 1.3124 1.3124
0.9249 0.9249 0.9639 0.7234 0.7192 0.6565 0.5616 0.5616 0.0367 0.5112
0.4234 0.4234 0.3899 0.3709 0.3645 0.1934 0.1726 0.1653 0.1672 0.1686
0.3247 0.3062 0.3062 0.2983 0.2345 0.2744 0.2642 0.2427 0.2461 0.2500
0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.03539769
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406119.42293607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91533433
PAW double counting = 61599.14178007 -59977.49151101
entropy T*S EENTRO = -0.00022408
eigenvalues EBANDS = -2527.51113832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97215665 eV
energy without entropy = -417.97193257 energy(sigma->0) = -417.97208196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3787
total energy-change (2. order) :-0.2201657E-03 (-0.8200210E-07)
number of electron 674.0000010 magnetization -0.0007949
augmentation part 200.2349940 magnetization 0.0002894
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.125190 electrons x Angstroem
Tr[quadrupol] -14242.612442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000459 eV
added-field ion interaction -8.851323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64216E-03 rms(broyden)= 0.64168E-03
rms(prec ) = 0.89853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
20.4023 11.7679 4.5233 3.2620 2.3405 2.0867 1.6662 1.6662 1.2975 1.2975
1.0221 0.9216 0.9216 0.8318 0.8318 0.0354 0.6327 0.6087 0.6087 0.5462
0.5009 0.4050 0.4050 0.1726 0.1653 0.1672 0.1686 0.1933 0.3742 0.3676
0.3360 0.3244 0.3073 0.3073 0.2941 0.2331 0.2743 0.2425 0.2458 0.2506
0.2642 0.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.80060215
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406119.49468407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91537568
PAW double counting = 61599.14118965 -59977.49108248
entropy T*S EENTRO = -0.00021988
eigenvalues EBANDS = -2528.20469859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97237682 eV
energy without entropy = -417.97215694 energy(sigma->0) = -417.97230352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3167
total energy-change (2. order) :-0.1544917E-03 (-0.3336498E-07)
number of electron 674.0000010 magnetization -0.0014319
augmentation part 200.2349927 magnetization -0.0003390
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.125036 electrons x Angstroem
Tr[quadrupol] -14242.647541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000457 eV
added-field ion interaction -8.094306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45766E-03 rms(broyden)= 0.45700E-03
rms(prec ) = 0.61849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
20.3360 11.7663 4.8727 3.5366 2.3749 2.2481 1.6527 1.6527 1.4189 1.4189
1.1799 0.9303 0.9303 0.9325 0.7930 0.6465 0.6465 0.5983 0.5983 0.0354
0.5021 0.4434 0.4071 0.3852 0.3732 0.1727 0.1653 0.1671 0.1686 0.1934
0.3528 0.3306 0.3214 0.3013 0.3013 0.2903 0.2333 0.2738 0.2646 0.2499
0.2499 0.2461 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.55762012
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406119.52149158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91530045
PAW double counting = 61599.15122807 -59977.50127827
entropy T*S EENTRO = -0.00022167
eigenvalues EBANDS = -2528.93482915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97253131 eV
energy without entropy = -417.97230964 energy(sigma->0) = -417.97245742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4018
total energy-change (2. order) :-0.1882817E-03 (-0.8372171E-07)
number of electron 674.0000010 magnetization -0.0011747
augmentation part 200.2349807 magnetization -0.0001600
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.125082 electrons x Angstroem
Tr[quadrupol] -14242.662725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000458 eV
added-field ion interaction -7.724061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22866E-03 rms(broyden)= 0.22728E-03
rms(prec ) = 0.29364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5266
20.3362 11.7715 5.6680 3.7583 2.3604 2.3604 1.6591 1.6591 1.5192 1.5192
1.2149 0.9374 0.9374 0.8963 0.7846 0.7846 0.0380 0.6404 0.6060 0.6060
0.5104 0.5104 0.4294 0.4047 0.1727 0.1653 0.1672 0.1686 0.1934 0.3822
0.3729 0.3580 0.3253 0.3169 0.3023 0.3023 0.2331 0.2753 0.2687 0.2645
0.2502 0.2498 0.2423 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.92786422
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406119.55157903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91516846
PAW double counting = 61599.16277973 -59977.51291932
entropy T*S EENTRO = -0.00022431
eigenvalues EBANDS = -2529.27495008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97271959 eV
energy without entropy = -417.97249528 energy(sigma->0) = -417.97264482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) :-0.1010390E-03 (-0.4406347E-07)
number of electron 674.0000010 magnetization -0.0014299
augmentation part 200.2349721 magnetization -0.0006556
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.124911 electrons x Angstroem
Tr[quadrupol] -14242.699173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000456 eV
added-field ion interaction -6.968156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24769E-03 rms(broyden)= 0.24646E-03
rms(prec ) = 0.29818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
12.0507 5.4686 5.4686 3.5217 2.5223 2.2707 1.8830 1.1097 1.1097 1.3025
1.3025 0.9343 0.9343 0.8372 0.7713 0.0193 0.6765 0.5690 0.5690 0.5583
0.4402 0.4051 0.3927 0.1724 0.1652 0.1671 0.1685 0.3667 0.3290 0.3235
0.3235 0.3232 0.3017 0.2749 0.2426 0.2432 0.2475 0.2534 0.2635 0.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.68377077
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406119.58848111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91519127
PAW double counting = 61599.14846555 -59977.49850192
entropy T*S EENTRO = -0.00022182
eigenvalues EBANDS = -2529.99418411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97282063 eV
energy without entropy = -417.97259881 energy(sigma->0) = -417.97274669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3463
total energy-change (2. order) :-0.7428959E-04 (-0.5602612E-07)
number of electron 674.0000010 magnetization -0.0012330
augmentation part 200.2349770 magnetization -0.0005496
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.124828 electrons x Angstroem
Tr[quadrupol] -14242.734975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000456 eV
added-field ion interaction -6.218646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13759E-03 rms(broyden)= 0.13537E-03
rms(prec ) = 0.14635E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2549
12.0733 5.8414 5.8414 3.6148 2.5893 2.3262 1.8827 1.5689 1.3491 1.1363
1.1363 0.9462 0.9462 0.8216 0.8216 0.6847 0.0330 0.6175 0.5658 0.5658
0.4480 0.4313 0.3958 0.3958 0.1724 0.1652 0.1671 0.1685 0.3653 0.3231
0.3231 0.3275 0.3192 0.3033 0.2748 0.2635 0.2599 0.2510 0.2476 0.2434
0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.43328098
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406119.59426674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91511700
PAW double counting = 61599.12811726 -59977.47800860
entropy T*S EENTRO = -0.00022289
eigenvalues EBANDS = -2530.73805266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97289492 eV
energy without entropy = -417.97267203 energy(sigma->0) = -417.97282062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3041
total energy-change (2. order) :-0.3494912E-04 (-0.2967384E-07)
number of electron 674.0000010 magnetization -0.0006747
augmentation part 200.2349729 magnetization -0.0001470
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.124778 electrons x Angstroem
Tr[quadrupol] -14242.771589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000455 eV
added-field ion interaction -5.471564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10473E-03 rms(broyden)= 0.10181E-03
rms(prec ) = 0.10804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
12.1001 6.4569 5.7977 3.6661 2.6562 2.3509 1.8880 1.6884 1.3535 1.1563
1.1563 0.9693 0.9693 0.8240 0.8240 0.0344 0.6713 0.6713 0.5862 0.5647
0.5647 0.4313 0.4011 0.3914 0.3704 0.1722 0.1652 0.1672 0.1684 0.3264
0.3264 0.3279 0.3185 0.3031 0.2763 0.2618 0.2618 0.2620 0.2530 0.2474
0.2435 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.18036413
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406119.59232017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91508899
PAW double counting = 61599.12070113 -59977.47052649
entropy T*S EENTRO = -0.00022326
eigenvalues EBANDS = -2531.48715493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97292987 eV
energy without entropy = -417.97270661 energy(sigma->0) = -417.97285545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2858
total energy-change (2. order) :-0.1858398E-04 (-0.2346302E-07)
number of electron 674.0000010 magnetization -0.0003647
augmentation part 200.2349612 magnetization -0.0000364
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.124764 electrons x Angstroem
Tr[quadrupol] -14242.808617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000455 eV
added-field ion interaction -4.726447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79753E-04 rms(broyden)= 0.75870E-04
rms(prec ) = 0.83073E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2690
12.1343 7.7579 5.2800 3.6269 2.7576 2.3479 1.9082 1.8489 1.1699 1.1699
1.2599 1.0263 1.0263 0.8658 0.8658 0.7340 0.7340 0.6060 0.5714 0.5714
0.0358 0.4307 0.4240 0.4240 0.3966 0.1795 0.1724 0.1651 0.1672 0.1684
0.3667 0.3214 0.3214 0.3282 0.3187 0.3034 0.2747 0.2643 0.2588 0.2433
0.2421 0.2479 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.92548110
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406119.58972192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91508484
PAW double counting = 61599.12608016 -59977.47586337
entropy T*S EENTRO = -0.00022344
eigenvalues EBANDS = -2532.23492655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97294845 eV
energy without entropy = -417.97272501 energy(sigma->0) = -417.97287397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2815
total energy-change (2. order) :-0.1164534E-04 (-0.2249975E-07)
number of electron 674.0000010 magnetization -0.0004231
augmentation part 200.2349625 magnetization -0.0002347
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.124766 electrons x Angstroem
Tr[quadrupol] -14242.845913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000455 eV
added-field ion interaction -3.982022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52913E-04 rms(broyden)= 0.46860E-04
rms(prec ) = 0.52807E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2821
12.1766 8.6573 4.8526 3.8819 2.8301 2.3063 2.1253 1.9008 1.4185 1.1655
1.1655 1.1929 0.9233 0.9233 0.8814 0.0350 0.7687 0.6869 0.6869 0.5769
0.5769 0.5856 0.4327 0.4054 0.4010 0.1759 0.1721 0.1651 0.1671 0.1683
0.3732 0.3330 0.3228 0.3228 0.3184 0.3038 0.2292 0.2418 0.2464 0.2501
0.2747 0.2679 0.2619 0.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.66990627
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406119.58565914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91507023
PAW double counting = 61599.12779045 -59977.47756682
entropy T*S EENTRO = -0.00022268
eigenvalues EBANDS = -2532.98341913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97296010 eV
energy without entropy = -417.97273742 energy(sigma->0) = -417.97288587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2800
total energy-change (2. order) :-0.1163902E-04 (-0.1916348E-07)
number of electron 674.0000010 magnetization -0.0001948
augmentation part 200.2349619 magnetization -0.0000208
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.124785 electrons x Angstroem
Tr[quadrupol] -14242.883126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000456 eV
added-field ion interaction -3.237998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55584E-04 rms(broyden)= 0.49857E-04
rms(prec ) = 0.61761E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
12.0613 8.3955 3.5936 2.6941 2.4341 2.0806 1.7468 1.4862 1.4862 1.1674
0.9916 0.8970 0.8970 0.8147 0.7214 0.0333 0.6244 0.5603 0.5603 0.5728
0.5289 0.4471 0.4117 0.3828 0.1651 0.1683 0.1724 0.1767 0.3440 0.3340
0.3299 0.3133 0.2970 0.2293 0.2749 0.2412 0.2473 0.2520 0.2618 0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.41392955
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406119.57297231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91502040
PAW double counting = 61599.13480322 -59977.48456240
entropy T*S EENTRO = -0.00022334
eigenvalues EBANDS = -2533.74010759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97297174 eV
energy without entropy = -417.97274840 energy(sigma->0) = -417.97289729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2574
total energy-change (2. order) :-0.5680078E-05 (-0.1535838E-07)
number of electron 674.0000010 magnetization -0.0001948
augmentation part 200.2349619 magnetization -0.0000208
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.124795 electrons x Angstroem
Tr[quadrupol] -14242.901753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000456 eV
added-field ion interaction -2.865933 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.78599424
Ewald energy TEWEN = 356206.41050742
-Hartree energ DENC = -406119.56598241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91499465
PAW double counting = 61599.14269144 -59977.49246493
entropy T*S EENTRO = -0.00022309
eigenvalues EBANDS = -2534.11912805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97297742 eV
energy without entropy = -417.97275432 energy(sigma->0) = -417.97290305
--------------------------------------------------------------------------------------------------------
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 -73.8360 2 -73.8390 3 -73.8505 4 -73.8563 5 -73.8200
6 -73.8208 7 -73.8284 8 -73.8256 9 -73.8641 10 -73.8355
11 -73.8533 12 -73.8359 13 -73.8478 14 -73.8514 15 -73.8526
16 -73.8322 17 -74.3648 18 -74.3649 19 -74.3477 20 -74.3365
21 -74.3686 22 -74.3643 23 -74.3472 24 -74.3634 25 -74.3333
26 -74.3589 27 -74.3577 28 -74.3652 29 -74.3713 30 -74.3739
31 -74.3695 32 -74.3344 33 -74.3675 34 -74.3543 35 -74.3648
36 -74.3650 37 -74.3675 38 -74.3558 39 -74.3608 40 -74.3700
41 -74.3371 42 -74.3519 43 -74.3490 44 -74.3380 45 -74.3303
46 -74.3550 47 -74.3780 48 -74.3562 49 -73.8488 50 -73.8664
51 -73.8704 52 -73.8730 53 -74.1896 54 -73.8249 55 -73.8584
56 -73.8705 57 -73.8767 58 -73.8546 59 -73.8544 60 -73.8448
61 -73.8718 62 -73.8418 63 -73.8207 64 -73.8682 65 -40.0921
66 -39.7803 67 -39.4900 68 -40.6808 69 -76.8176 70 -77.0823
71 -76.9195 72 -75.9243 73 -95.0999
E-fermi : -0.1974 XC(G=0): -5.1163 alpha+bet : -5.3881
Fermi energy: -0.1973743049
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5149 1.00000
2 -21.4742 1.00000
3 -21.0051 1.00000
4 -20.5608 1.00000
5 -12.6553 1.00000
6 -9.7865 1.00000
7 -9.7644 1.00000
8 -9.3796 1.00000
9 -8.4410 1.00000
10 -7.9609 1.00000
11 -7.9461 1.00000
12 -7.9432 1.00000
13 -7.9381 1.00000
14 -7.9366 1.00000
15 -7.9338 1.00000
16 -7.6724 1.00000
17 -7.3103 1.00000
18 -7.2617 1.00000
19 -7.1061 1.00000
20 -7.0129 1.00000
21 -7.0089 1.00000
22 -7.0012 1.00000
23 -6.9333 1.00000
24 -6.8709 1.00000
25 -6.8685 1.00000
26 -6.8666 1.00000
27 -6.8611 1.00000
28 -6.8585 1.00000
29 -6.8549 1.00000
30 -6.8509 1.00000
31 -6.8430 1.00000
32 -6.5859 1.00000
33 -6.4059 1.00000
34 -6.4038 1.00000
35 -6.3831 1.00000
36 -6.1205 1.00000
37 -6.1181 1.00000
38 -6.1135 1.00000
39 -6.1083 1.00000
40 -6.1048 1.00000
41 -6.1037 1.00000
42 -6.1016 1.00000
43 -6.0998 1.00000
44 -6.0974 1.00000
45 -6.0917 1.00000
46 -6.0878 1.00000
47 -6.0848 1.00000
48 -6.0847 1.00000
49 -6.0796 1.00000
50 -6.0754 1.00000
51 -6.0142 1.00000
52 -6.0102 1.00000
53 -6.0055 1.00000
54 -5.9450 1.00000
55 -5.9392 1.00000
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spin component 2
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band No. band energies occupation
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333 -0.3663 1.00001
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335 -0.3596 1.00002
336 -0.3576 1.00003
337 -0.3521 1.00005
338 -0.3499 1.00007
339 -0.3453 1.00012
340 -0.3392 1.00023
341 -0.3184 1.00164
342 -0.3080 1.00378
343 -0.1985 0.51932
344 -0.0994 -0.00912
345 -0.0877 -0.00407
346 -0.0856 -0.00347
347 -0.0747 -0.00142
348 -0.0652 -0.00060
349 -0.0516 -0.00015
350 -0.0302 -0.00001
351 -0.0242 -0.00001
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369 1.0253 -0.00000
370 1.1473 0.00000
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373 1.5322 0.00000
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375 1.5487 0.00000
376 1.6891 0.00000
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378 2.5615 0.00000
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380 2.6731 0.00000
381 2.6930 0.00000
382 2.8363 0.00000
383 3.1021 0.00000
384 3.1113 0.00000
385 3.1163 0.00000
386 3.5154 0.00000
387 3.5798 0.00000
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390 3.7716 0.00000
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392 3.8077 0.00000
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395 4.0080 0.00000
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399 4.4371 0.00000
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406 4.9326 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.681 0.000 0.001 -0.012 0.000 -6.778 0.000 0.001
0.000 -6.561 -0.001 -0.001 -0.011 0.000 -6.661 -0.001
0.001 -0.001 -6.554 -0.000 0.001 0.001 -0.001 -6.655
-0.012 -0.001 -0.000 -6.564 0.000 -0.012 -0.001 -0.000
0.000 -0.011 0.001 0.000 -6.681 0.000 -0.010 0.001
-6.778 0.000 0.001 -0.012 0.000 -6.859 0.000 0.001
0.000 -6.661 -0.001 -0.001 -0.010 0.000 -6.745 -0.001
0.001 -0.001 -6.655 -0.000 0.001 0.001 -0.001 -6.740
-0.012 -0.001 -0.000 -6.664 0.000 -0.011 -0.001 -0.000
0.000 -0.010 0.001 0.000 -6.778 0.000 -0.010 0.001
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.001 0.001 -0.054 -0.000 0.001 0.001 0.001 -0.053
0.000 -0.002 -0.000 0.000 0.000 0.000 -0.002 -0.000
0.000 0.000 -0.006 0.000 -0.000 0.000 0.000 -0.006
0.001 0.000 0.000 -0.002 0.000 0.001 0.000 0.000
0.000 -0.000 -0.000 0.000 0.001 0.000 0.000 -0.000
0.000 0.000 -0.006 0.000 -0.000 0.000 0.000 -0.006
0.001 0.000 0.000 -0.000 0.000 0.001 0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.681 0.000 0.001 -0.012 0.000 -6.778 0.000 0.001
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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) -37.78797
E6 (eV) : -19.9900
E8 (eV) : -17.7980
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65238 1353.65238 1353.65238
Ewald 391634.96308391464.12861************ -255.76004 -157.15665 113.79248
Hartree401956.39179401791.52387************ -211.92672 -140.28466 81.61345
E(xc) -2991.25707 -2991.18919 -3009.47667 -0.14142 -0.11094 0.10090
Local ************************812366.63574 464.74734 303.87814 -189.54370
n-local 304.32172 299.87775 241.46654 0.80543 2.04633 2.50618
augment 3337.33823 3339.31724 3449.07587 -0.44001 -1.66412 -1.03668
Kinetic 9877.76883 9863.57229 10141.49355 2.62809 -5.65211 -6.37642
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76236 -39.70720 -26.90214 0.02832 0.01998 -0.01004
-------------------------------------------------------------------------------------
Total -68.07548 -68.12227 -5.40976 -0.05903 1.07595 1.04617
in kB -35.26698 -35.29122 -2.80256 -0.03058 0.55741 0.54197
external pressure = -24.45 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
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.147E+02 0.349E+02 -.228E+03 0.143E+02 -.358E+02 0.221E+03 0.283E+00 0.952E+00 0.709E+01 -.865E-05 0.150E-04 0.205E-04
-.161E+02 -.187E+02 -.233E+03 0.161E+02 0.184E+02 0.227E+03 -.133E-02 0.264E+00 0.645E+01 0.466E-05 -.156E-04 0.245E-04
0.316E+00 0.402E+02 -.318E+03 0.322E+01 -.456E+02 0.321E+03 -.350E+01 0.549E+01 -.246E+01 0.240E-04 -.221E-04 0.200E-04
-.627E+01 -.872E+02 -.350E+03 0.862E+01 0.943E+02 0.354E+03 -.228E+01 -.688E+01 -.426E+01 0.191E-04 -.213E-04 0.892E-05
-.141E+03 -.265E+03 -.176E+04 0.154E+03 0.298E+03 0.178E+04 -.129E+02 -.332E+02 -.172E+02 0.151E-05 -.124E-03 0.121E-03
0.166E+03 -.639E+02 -.186E+04 -.199E+03 0.555E+02 0.184E+04 0.326E+02 0.846E+01 0.198E+02 0.107E-03 -.126E-03 0.853E-04
-.203E+03 0.227E+03 -.175E+04 0.229E+03 -.251E+03 0.177E+04 -.255E+02 0.233E+02 -.224E+02 -.723E-04 0.107E-03 0.117E-03
0.265E+03 0.137E+03 -.173E+04 -.307E+03 -.151E+03 0.172E+04 0.416E+02 0.140E+02 0.109E+02 0.871E-04 -.185E-04 0.141E-03
-.662E+02 -.355E+01 -.190E+04 0.631E+02 0.440E+01 0.192E+04 0.323E+01 -.795E+00 -.179E+02 0.466E-05 -.221E-04 0.144E-03
-----------------------------------------------------------------------------------------------
-.334E+02 -.117E+02 0.214E+02 -.398E-12 -.924E-13 0.116E-10 0.334E+02 0.117E+02 -.213E+02 0.167E-03 -.224E-03 -.634E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96622 6.35070 0.03872 0.002296 0.001316 0.004807
9.58263 8.75312 0.03765 0.002063 0.000718 0.011144
8.19679 6.35324 0.05989 0.002934 -0.004087 0.003727
6.81098 8.75148 0.06077 -0.000953 0.003552 0.002487
12.35055 3.95016 0.03173 0.000181 -0.002257 -0.003132
10.96798 1.55031 0.04046 -0.000700 0.003893 0.007510
9.58329 3.95128 0.04510 0.001262 -0.001490 0.002482
2.65193 1.55058 0.02716 -0.000799 0.003757 0.005263
15.12669 8.75208 0.06203 0.000725 0.001963 0.000284
13.73907 6.35333 0.04454 -0.002168 -0.001786 0.004480
12.35217 8.75242 0.04522 0.001213 0.000067 0.005813
5.42632 6.35353 0.06097 -0.000562 -0.002316 -0.003071
8.19764 1.55053 0.04371 -0.000648 0.001941 0.009299
6.81337 3.95189 0.05428 -0.000292 0.001279 -0.000215
5.42480 1.54967 0.04249 0.001580 0.003789 -0.003457
4.03884 3.95082 0.03782 -0.001614 0.000580 -0.003112
12.35098 7.14542 2.33658 -0.003046 -0.003263 0.011158
10.96292 4.74178 2.33903 -0.005684 -0.001647 0.003050
9.58000 7.15034 2.34242 -0.005228 -0.004300 0.014083
13.73575 4.74398 2.32445 0.010648 0.001156 0.021795
10.96583 9.54612 2.34107 -0.003641 -0.005685 0.008353
4.03540 2.34348 2.32702 -0.002405 -0.004766 0.009534
8.19710 9.54621 2.33659 -0.006429 -0.006056 0.012002
12.34712 2.33747 2.32848 -0.002706 -0.003794 0.006062
8.19041 4.74833 2.35537 -0.010209 -0.000873 0.015615
6.80391 7.14158 2.37224 -0.006105 -0.007876 0.019831
5.42124 4.74362 2.34780 -0.003093 0.010148 0.025705
15.12602 7.14169 2.36035 0.003654 -0.011579 0.014499
9.58088 2.33988 2.34200 -0.002236 -0.001402 0.010630
13.73574 9.54306 2.34634 -0.002334 -0.001368 0.008873
6.80891 2.34309 2.34126 -0.002873 -0.006074 0.005914
16.51001 9.53191 2.36041 -0.002656 -0.003327 0.006994
5.42292 3.12680 4.59205 -0.006487 0.003066 -0.014055
4.03000 5.52911 4.60155 0.001515 -0.003327 -0.015553
2.62997 3.12863 4.57277 0.020883 0.004319 -0.012065
12.34007 5.52958 4.58528 0.005345 -0.005678 -0.020021
6.81263 0.73880 4.60265 -0.005454 -0.011794 -0.024120
10.96236 7.93487 4.59946 -0.005072 -0.012023 -0.021004
4.03055 0.73630 4.59437 -0.009567 -0.012159 -0.025936
13.73316 7.94054 4.60378 -0.006557 -0.011657 -0.019914
9.57390 5.53236 4.60728 -0.008332 -0.014752 -0.020943
8.20071 3.13614 4.60513 -0.013203 -0.003979 -0.019326
6.79532 5.53341 4.63688 -0.004515 -0.000520 -0.012037
10.95628 3.13081 4.60768 -0.009134 -0.003012 -0.024944
8.19230 7.93818 4.61179 -0.006797 -0.008041 -0.022903
1.25460 0.72851 4.60085 -0.003464 -0.012115 -0.020693
5.41900 7.91263 4.65924 -0.001386 -0.003795 -0.024580
9.58223 0.73211 4.60638 -0.007216 -0.004582 -0.022162
6.81071 3.89211 6.89821 -0.008029 0.003062 0.029213
5.41493 1.51158 6.89623 -0.004711 0.001155 -0.005133
4.00819 3.88718 6.84585 0.008092 -0.001163 0.041594
8.19163 1.52046 6.91571 -0.015521 -0.004384 0.002244
5.40913 6.30174 6.95620 -0.026344 -0.008825 0.105690
15.10652 8.73701 6.90976 -0.008477 -0.001747 0.003285
13.70123 6.32433 6.86354 -0.002795 -0.008572 0.031101
12.34019 8.72896 6.89992 -0.005423 -0.014335 0.000008
2.63628 1.51583 6.89307 0.005201 -0.000817 -0.003602
12.33422 3.92155 6.89533 0.001956 -0.012628 -0.005498
10.95804 1.52533 6.91245 -0.006909 -0.009568 -0.006728
9.57376 3.92251 6.93515 -0.005442 -0.017900 -0.015004
9.57164 8.72316 6.90182 -0.008681 -0.014214 -0.000408
8.20155 6.32053 6.91451 -0.001830 -0.013146 0.035832
6.80954 8.73145 6.91827 0.004600 -0.003140 -0.001669
10.95268 6.32555 6.90349 -0.000767 -0.019096 -0.009208
8.73368 3.16810 9.23965 -0.080240 0.039903 0.103119
8.30407 5.66040 9.05545 -0.028818 -0.001847 0.195061
5.59778 5.16996 9.49821 0.039151 0.089296 0.051989
5.34390 6.73090 9.62824 0.077037 0.163224 0.062293
8.32502 5.73402 10.07463 0.046138 0.005516 0.128280
5.06072 5.94560 9.12872 -0.037705 0.048567 -0.043553
8.80070 3.26660 10.23886 0.147419 -0.109004 -0.037245
6.46465 4.10397 10.35368 -0.110582 -0.036831 -0.043229
7.83067 4.39759 10.84972 0.121946 0.066332 -0.536580
-----------------------------------------------------------------------------------
total drift: 0.000020 -0.000498 -0.002269
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7609435201 eV
energy without entropy= -455.7607204260 energy(sigma->0) = -455.76086916
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.374 0.213 7.203 7.790
2 0.375 0.213 7.202 7.790
3 0.375 0.214 7.202 7.791
4 0.375 0.215 7.201 7.791
5 0.374 0.213 7.205 7.791
6 0.375 0.212 7.205 7.792
7 0.375 0.213 7.204 7.792
8 0.373 0.212 7.204 7.790
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.376 0.213 7.202 7.792
13 0.375 0.213 7.203 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.374 0.213 7.204 7.791
17 0.365 0.273 7.197 7.834
18 0.365 0.272 7.196 7.832
19 0.365 0.272 7.198 7.834
20 0.364 0.272 7.200 7.837
21 0.365 0.273 7.197 7.835
22 0.365 0.273 7.197 7.835
23 0.365 0.272 7.198 7.835
24 0.365 0.272 7.196 7.833
25 0.364 0.271 7.200 7.835
26 0.365 0.272 7.196 7.833
27 0.365 0.273 7.197 7.835
28 0.365 0.273 7.196 7.834
29 0.365 0.272 7.195 7.832
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.196 7.835
32 0.364 0.271 7.200 7.836
33 0.366 0.274 7.198 7.837
34 0.366 0.274 7.198 7.838
35 0.366 0.273 7.198 7.838
36 0.366 0.273 7.197 7.836
37 0.365 0.272 7.197 7.835
38 0.365 0.271 7.198 7.834
39 0.365 0.272 7.198 7.834
40 0.366 0.274 7.197 7.836
41 0.365 0.271 7.200 7.836
42 0.365 0.272 7.198 7.835
43 0.365 0.273 7.197 7.835
44 0.365 0.272 7.200 7.837
45 0.365 0.271 7.202 7.837
46 0.365 0.272 7.198 7.835
47 0.366 0.273 7.192 7.831
48 0.365 0.272 7.198 7.836
49 0.373 0.216 7.214 7.803
50 0.376 0.215 7.202 7.793
51 0.376 0.215 7.212 7.803
52 0.377 0.218 7.202 7.797
53 0.355 0.239 7.166 7.760
54 0.374 0.212 7.210 7.797
55 0.374 0.213 7.211 7.798
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.200 7.793
58 0.376 0.215 7.203 7.793
59 0.375 0.215 7.202 7.792
60 0.377 0.219 7.208 7.805
61 0.376 0.216 7.200 7.792
62 0.381 0.222 7.216 7.819
63 0.374 0.212 7.209 7.795
64 0.375 0.216 7.201 7.793
65 1.117 0.614 0.325 2.056
66 1.111 0.626 0.314 2.051
67 1.116 0.709 0.332 2.158
68 1.176 0.624 0.353 2.153
69 0.151 0.633 0.000 0.783
70 0.147 0.641 0.000 0.787
71 0.150 0.634 0.000 0.785
72 0.152 0.630 0.000 0.782
73 0.518 0.672 0.100 1.290
--------------------------------------------------
tot 29.31 21.39 462.25 512.95
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): 5271.200
User time (sec): 4331.968
System time (sec): 939.233
Elapsed time (sec): 5274.603
Maximum memory used (kb): 219192.
Average memory used (kb): N/A
Minor page faults: 137027
Major page faults: 0
Voluntary context switches: 3230