iterations/neb0_image05_iter61_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 14:58:29
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 0.408 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 24 2.81
18 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 3 2.77 9 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 2.77 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 22 2.77 37 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 2.77 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 25 2.77 29 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 0.238- 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 0.132 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 0.374-
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)
0.658399070 0.661419050 0.001333680
0.408496300 0.911632970 0.001295990
0.408473220 0.661684090 0.002059120
0.158588650 0.911460810 0.002089100
0.908268750 0.411403660 0.001095900
0.908536210 0.161461450 0.001392250
0.658612890 0.411520990 0.001552120
0.158443680 0.161488760 0.000937270
0.908606600 0.911523750 0.002132760
0.908362180 0.661693340 0.001534150
0.658335900 0.911559210 0.001557340
0.158571560 0.661713170 0.002095040
0.658650090 0.161484000 0.001503670
0.408742200 0.411583870 0.001869230
0.408594010 0.161392340 0.001465500
0.158547730 0.411470310 0.001306520
0.741913570 0.744195360 0.080429400
0.741884560 0.493857320 0.080514710
0.491722180 0.744706880 0.080628480
0.991869720 0.494086310 0.080013470
0.491960490 0.994226770 0.080584650
0.241939890 0.244073380 0.080104300
0.242225520 0.994237460 0.080427930
0.991940620 0.243449950 0.080152560
0.491470130 0.494541560 0.081074580
0.241783770 0.743796780 0.081653560
0.241949790 0.494049930 0.080816290
0.992407040 0.743809900 0.081245050
0.742306250 0.243701830 0.080614300
0.741957300 0.993908810 0.080762980
0.492115630 0.244034730 0.080591040
0.992768700 0.992746290 0.081247440
0.326296810 0.325664740 0.158067510
0.075552210 0.575862650 0.158391130
0.074282540 0.325851830 0.157404460
0.825072130 0.575910710 0.157834160
0.575995900 0.076953250 0.158429950
0.575554590 0.826419530 0.158320190
0.325194920 0.076691150 0.158147160
0.825174320 0.827015060 0.158468040
0.575430220 0.576200400 0.158590200
0.576357190 0.326636530 0.158514710
0.324759690 0.576312800 0.159607340
0.825175720 0.326083750 0.158604880
0.325533380 0.826765350 0.158743270
0.075218010 0.075884140 0.158366420
0.076722080 0.824101280 0.160379120
0.826152460 0.076257280 0.158555190
0.411623170 0.405366150 0.237440270
0.409690700 0.157441810 0.237376910
0.159096960 0.404842340 0.235638200
0.659670020 0.158369120 0.238043800
0.159724090 0.656309280 0.239420270
0.907569370 0.909972960 0.237836250
0.906450350 0.658690230 0.236247550
0.658473810 0.909134500 0.237500130
0.158844210 0.157881230 0.237267940
0.908283660 0.408437860 0.237347330
0.908938830 0.158874790 0.237929120
0.659247830 0.408538740 0.238716970
0.409066010 0.908524780 0.237564670
0.410600110 0.658288970 0.238001730
0.159500990 0.909388810 0.238128640
0.658484500 0.658812320 0.237624460
0.622850300 0.329984300 0.318026150
0.454283740 0.589526420 0.311677000
0.235693150 0.538371430 0.326899540
0.131551250 0.700998020 0.331365400
0.452298180 0.597267060 0.346760960
0.146875760 0.619249340 0.314186860
0.623643940 0.340201290 0.352417450
0.369418560 0.427310660 0.356358760
0.477368360 0.458011530 0.373500920
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)
0.65839907 0.66141905 0.00133368
0.40849630 0.91163297 0.00129599
0.40847322 0.66168409 0.00205912
0.15858865 0.91146081 0.00208910
0.90826875 0.41140366 0.00109590
0.90853621 0.16146145 0.00139225
0.65861289 0.41152099 0.00155212
0.15844368 0.16148876 0.00093727
0.90860660 0.91152375 0.00213276
0.90836218 0.66169334 0.00153415
0.65833590 0.91155921 0.00155734
0.15857156 0.66171317 0.00209504
0.65865009 0.16148400 0.00150367
0.40874220 0.41158387 0.00186923
0.40859401 0.16139234 0.00146550
0.15854773 0.41147031 0.00130652
0.74191357 0.74419536 0.08042940
0.74188456 0.49385732 0.08051471
0.49172218 0.74470688 0.08062848
0.99186972 0.49408631 0.08001347
0.49196049 0.99422677 0.08058465
0.24193989 0.24407338 0.08010430
0.24222552 0.99423746 0.08042793
0.99194062 0.24344995 0.08015256
0.49147013 0.49454156 0.08107458
0.24178377 0.74379678 0.08165356
0.24194979 0.49404993 0.08081629
0.99240704 0.74380990 0.08124505
0.74230625 0.24370183 0.08061430
0.74195730 0.99390881 0.08076298
0.49211563 0.24403473 0.08059104
0.99276870 0.99274629 0.08124744
0.32629681 0.32566474 0.15806751
0.07555221 0.57586265 0.15839113
0.07428254 0.32585183 0.15740446
0.82507213 0.57591071 0.15783416
0.57599590 0.07695325 0.15842995
0.57555459 0.82641953 0.15832019
0.32519492 0.07669115 0.15814716
0.82517432 0.82701506 0.15846804
0.57543022 0.57620040 0.15859020
0.57635719 0.32663653 0.15851471
0.32475969 0.57631280 0.15960734
0.82517572 0.32608375 0.15860488
0.32553338 0.82676535 0.15874327
0.07521801 0.07588414 0.15836642
0.07672208 0.82410128 0.16037912
0.82615246 0.07625728 0.15855519
0.41162317 0.40536615 0.23744027
0.40969070 0.15744181 0.23737691
0.15909696 0.40484234 0.23563820
0.65967002 0.15836912 0.23804380
0.15972409 0.65630928 0.23942027
0.90756937 0.90997296 0.23783625
0.90645035 0.65869023 0.23624755
0.65847381 0.90913450 0.23750013
0.15884421 0.15788123 0.23726794
0.90828366 0.40843786 0.23734733
0.90893883 0.15887479 0.23792912
0.65924783 0.40853874 0.23871697
0.40906601 0.90852478 0.23756467
0.41060011 0.65828897 0.23800173
0.15950099 0.90938881 0.23812864
0.65848450 0.65881232 0.23762446
0.62285030 0.32998430 0.31802615
0.45428374 0.58952642 0.31167700
0.23569315 0.53837143 0.32689954
0.13155125 0.70099802 0.33136540
0.45229818 0.59726706 0.34676096
0.14687576 0.61924934 0.31418686
0.62364394 0.34020129 0.35241745
0.36941856 0.42731066 0.35635876
0.47736836 0.45801153 0.37350092
position of ions in cartesian coordinates (Angst):
10.96614610 6.35063879 0.03874662
9.58254750 8.75307673 0.03765164
8.19671284 6.35318358 0.05982241
6.81089242 8.75142373 0.06069340
12.35047837 3.95010703 0.03183854
10.96790187 1.55027792 0.04044822
9.58321964 3.95123358 0.04509283
2.65185362 1.55054013 0.02722996
15.12661411 8.75202805 0.06196182
13.73898220 6.35327239 0.04457076
12.35208486 8.75236853 0.04524449
5.42623973 6.35346279 0.06086597
8.19756486 1.55049443 0.04368524
6.81327727 3.95183732 0.05430564
5.42471041 1.54961435 0.04257631
4.03876709 3.95074697 0.03795756
12.35092909 7.14541850 2.33666817
10.96287140 4.74178881 2.33914663
9.57991816 7.15032988 2.34245192
13.73570085 4.74398747 2.32458440
10.96576098 9.54610407 2.34117856
4.03537121 2.34347933 2.32722323
8.19703401 9.54620672 2.33662546
12.34709712 2.33749345 2.32862530
8.19034511 4.74835857 2.35541220
6.80383132 7.14159152 2.37223297
5.42121314 4.74363816 2.34790826
15.12598796 7.14171749 2.36036477
9.58082252 2.33991188 2.34203996
13.73568760 9.54305117 2.34635947
6.80882996 2.34310823 2.34136420
16.50996373 9.53188919 2.36043420
5.42292532 3.12688171 4.59224263
4.02990469 5.52916594 4.60164457
2.62990585 3.12867806 4.57297942
12.34002228 5.52962739 4.58546324
6.81259439 0.73886940 4.60277238
10.96232945 7.93489683 4.59958359
4.03053648 0.73635283 4.59455665
13.73313932 7.94061483 4.60387899
9.57387368 5.53240886 4.60742803
8.20070641 3.13621239 4.60523486
6.79533808 5.53348807 4.63697840
10.95626785 3.13090485 4.60785452
8.19228674 7.93821723 4.61187508
1.25459426 0.72860430 4.60092668
5.41897301 7.91263807 4.65940047
9.58219667 0.73218702 4.60641091
6.81075068 3.89213766 6.89821285
5.41496974 1.51168320 6.89637209
4.00811454 3.88710828 6.84585837
8.19160554 1.52058680 6.91574685
5.40906153 6.30157715 6.95573663
15.10651772 8.73713809 6.90971703
13.70113835 6.32443792 6.86356146
12.34017260 8.72908759 6.89995193
2.63629610 1.51590231 6.89320625
12.33420292 3.92163080 6.89551272
10.95802666 1.52544201 6.91241512
9.57372720 3.92259940 6.93530407
9.57163372 8.72323334 6.90182697
8.20147278 6.32058521 6.91452462
6.80952142 8.73152935 6.91821166
10.95264298 6.32561017 6.90356401
8.73472899 3.16835612 9.23942714
8.30460708 5.66035912 9.05496901
5.59754036 5.16919264 9.49722053
5.34444185 6.73065769 9.62696454
8.32550322 5.73468115 10.07424272
5.06117353 5.94574480 9.12788650
8.80016535 3.26645492 10.23857740
6.46448072 4.10283866 10.35308197
7.83149788 4.39761417 10.85110308
--------------------------------------------------------------------------------------------------------
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) : 0.4231037E+04 (-0.2539276E+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 235,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14242.001435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008471 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66085387
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406695.18778907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15806378
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00197729
eigenvalues EBANDS = 2477.06314972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.03660201 eV
energy without entropy = 4231.03857931 energy(sigma->0) = 4231.03726111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4335888E+04 (-0.3932107E+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 235,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14242.001435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008471 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66085387
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406695.18778907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15806378
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00173981
eigenvalues EBANDS = -1858.82555796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85186820 eV
energy without entropy = -104.85012838 energy(sigma->0) = -104.85128826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3221138E+03 (-0.3015916E+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 235,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14242.001435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008471 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66085387
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406695.18778907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15806378
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00779831
eigenvalues EBANDS = -2180.94892915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.96570126 eV
energy without entropy = -426.97349956 energy(sigma->0) = -426.96830069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8448380E+01 (-0.8344374E+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 235,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14242.001435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008471 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66085387
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406695.18778907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15806378
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01125709
eigenvalues EBANDS = -2189.40076773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.41408106 eV
energy without entropy = -435.42533814 energy(sigma->0) = -435.41783342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11288
total energy-change (2. order) :-0.3012120E+00 (-0.3001114E+00)
number of electron 674.0000010 magnetization 69.7819590
augmentation part 188.6861782 magnetization 54.6355718
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14242.001435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99282E+01 rms(broyden)= 0.99278E+01
rms(prec ) = 0.99949E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66085387
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406695.18778907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15806378
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01156792
eigenvalues EBANDS = -2189.70229052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.71529301 eV
energy without entropy = -435.72686094 energy(sigma->0) = -435.71914899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9721
total energy-change (2. order) : 0.5699990E+02 (-0.1145252E+02)
number of electron 674.0000011 magnetization 66.3972405
augmentation part 198.5284956 magnetization 48.0712171
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.042636 electrons x Angstroem
Tr[quadrupol] -14233.057011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 0.215808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67262E+01 rms(broyden)= 0.67261E+01
rms(prec ) = 0.69070E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0696
1.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86813785
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -405968.93598829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.69999861
PAW double counting = 52068.39277470 -50359.56672683
entropy T*S EENTRO = 0.00302096
eigenvalues EBANDS = -2776.66898641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.71539213 eV
energy without entropy = -378.71841308 energy(sigma->0) = -378.71639911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9880
total energy-change (2. order) :-0.1149413E+03 (-0.1560888E+02)
number of electron 674.0000010 magnetization 63.2701220
augmentation part 194.6161998 magnetization 52.7748203
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.422457 electrons x Angstroem
Tr[quadrupol] -14257.405460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005221 eV
added-field ion interaction -9.701031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89166E+01 rms(broyden)= 0.89164E+01
rms(prec ) = 0.99146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8902
1.4243 0.3560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.94613086
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406793.86843398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.80917773
PAW double counting = 57289.35326903 -55627.09594514
entropy T*S EENTRO = -0.00569155
eigenvalues EBANDS = -1996.28753425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.65665001 eV
energy without entropy = -493.65095846 energy(sigma->0) = -493.65475283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9766
total energy-change (2. order) : 0.1121103E+03 (-0.5687356E+01)
number of electron 674.0000010 magnetization 61.0313416
augmentation part 201.6338489 magnetization 46.2774099
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.134140 electrons x Angstroem
Tr[quadrupol] -14244.441860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000526 eV
added-field ion interaction 2.680071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28809E+01 rms(broyden)= 0.28807E+01
rms(prec ) = 0.33006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9642
1.9352 0.6349 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.33192751
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406186.76610331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.11666614
PAW double counting = 60486.81272425 -58859.26712790
entropy T*S EENTRO = 0.00835222
eigenvalues EBANDS = -2474.27512856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.54631236 eV
energy without entropy = -381.55466458 energy(sigma->0) = -381.54909643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10244
total energy-change (2. order) :-0.1158230E+03 (-0.4255796E+01)
number of electron 674.0000011 magnetization 59.5076658
augmentation part 197.2864297 magnetization 47.3269713
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -3.060913 electrons x Angstroem
Tr[quadrupol] -14240.198979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.274098 eV
added-field ion interaction -33.758301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83753E+01 rms(broyden)= 0.83751E+01
rms(prec ) = 0.11538E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8299
2.1338 0.7248 0.3185 0.1423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.61998485
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406152.76275293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.17483138
PAW double counting = 61385.39844588 -59761.36728179
entropy T*S EENTRO = -0.01074801
eigenvalues EBANDS = -2582.91414139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.36928472 eV
energy without entropy = -497.35853671 energy(sigma->0) = -497.36570205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10354
total energy-change (2. order) : 0.1140696E+03 (-0.2512159E+01)
number of electron 674.0000010 magnetization 58.1873999
augmentation part 201.3806102 magnetization 40.7567222
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.572511 electrons x Angstroem
Tr[quadrupol] -14246.988340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009589 eV
added-field ion interaction 14.854925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32367E+01 rms(broyden)= 0.32363E+01
rms(prec ) = 0.37740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7531
2.2000 0.7791 0.3833 0.3000 0.1032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.49771925
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406257.15409465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.40407641
PAW double counting = 61993.90898193 -60375.33081370
entropy T*S EENTRO = 0.00079539
eigenvalues EBANDS = -2412.11870650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29966458 eV
energy without entropy = -383.30045996 energy(sigma->0) = -383.29992971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9778
total energy-change (2. order) : 0.7633563E+01 (-0.5592289E+00)
number of electron 674.0000011 magnetization 57.2828717
augmentation part 201.1859173 magnetization 40.4146269
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.170463 electrons x Angstroem
Tr[quadrupol] -14245.894985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000850 eV
added-field ion interaction -4.422991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15730E+01 rms(broyden)= 0.15729E+01
rms(prec ) = 0.17656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7087
2.0153 0.7558 0.7558 0.3115 0.3115 0.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.22854179
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406273.52008627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.07090314
PAW double counting = 62229.30579596 -60611.97104956
entropy T*S EENTRO = 0.00628292
eigenvalues EBANDS = -2365.27886643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.66610115 eV
energy without entropy = -375.67238407 energy(sigma->0) = -375.66819546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) :-0.4955980E+01 (-0.4556305E+00)
number of electron 674.0000011 magnetization 55.8037135
augmentation part 200.9047007 magnetization 39.4326261
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.254126 electrons x Angstroem
Tr[quadrupol] -14244.778602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001889 eV
added-field ion interaction -5.077372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13623E+01 rms(broyden)= 0.13622E+01
rms(prec ) = 0.14514E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6961
2.0338 0.7707 0.7707 0.5577 0.3186 0.3186 0.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.57312207
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406258.04136672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.93901195
PAW double counting = 61821.00457351 -60197.85138394
entropy T*S EENTRO = -0.00596136
eigenvalues EBANDS = -2387.73245385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.62208106 eV
energy without entropy = -380.61611970 energy(sigma->0) = -380.62009394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10151
total energy-change (2. order) :-0.2407971E+01 (-0.1464537E+00)
number of electron 674.0000011 magnetization 53.8993947
augmentation part 200.7157022 magnetization 38.2307307
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.125316 electrons x Angstroem
Tr[quadrupol] -14245.714575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000459 eV
added-field ion interaction -0.260402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13279E+01 rms(broyden)= 0.13278E+01
rms(prec ) = 0.14090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6918
2.1232 1.0968 0.6357 0.6357 0.3428 0.3428 0.1028 0.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.39152187
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406285.61477386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.14354615
PAW double counting = 61889.32813499 -60266.21752190
entropy T*S EENTRO = -0.00644005
eigenvalues EBANDS = -2365.54689659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03005212 eV
energy without entropy = -383.02361207 energy(sigma->0) = -383.02790543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9986
total energy-change (2. order) :-0.3942432E+00 (-0.4528171E-01)
number of electron 674.0000011 magnetization 51.5367043
augmentation part 200.5486053 magnetization 35.5165940
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.126489 electrons x Angstroem
Tr[quadrupol] -14246.905074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000468 eV
added-field ion interaction 0.114556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90000E+00 rms(broyden)= 0.89998E+00
rms(prec ) = 0.91916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6955
2.1693 1.1270 0.6856 0.6856 0.6017 0.3214 0.3214 0.1028 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76647127
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406326.15521673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.17723004
PAW double counting = 62075.26635903 -60453.95522356
entropy T*S EENTRO = -0.01040183
eigenvalues EBANDS = -2323.00589080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42429529 eV
energy without entropy = -383.41389346 energy(sigma->0) = -383.42082801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10466
total energy-change (2. order) :-0.3453496E+01 (-0.5709491E-01)
number of electron 674.0000011 magnetization 47.5375888
augmentation part 200.4830587 magnetization 31.9397349
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.179298 electrons x Angstroem
Tr[quadrupol] -14247.519821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000940 eV
added-field ion interaction -7.861980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89186E+00 rms(broyden)= 0.89184E+00
rms(prec ) = 0.93478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
2.1653 1.1942 1.1942 0.6088 0.6088 0.1028 0.3237 0.3237 0.3270 0.2178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.78946292
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406358.06733806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.74194504
PAW double counting = 62103.43370099 -60482.86731324
entropy T*S EENTRO = -0.00519862
eigenvalues EBANDS = -2283.39542717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.87779085 eV
energy without entropy = -386.87259223 energy(sigma->0) = -386.87605797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11539
total energy-change (2. order) :-0.4902609E+01 (-0.1323935E+00)
number of electron 674.0000011 magnetization 42.7118886
augmentation part 200.3587802 magnetization 28.0519720
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.168237 electrons x Angstroem
Tr[quadrupol] -14248.954776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000828 eV
added-field ion interaction -1.855456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75689E+00 rms(broyden)= 0.75687E+00
rms(prec ) = 0.80904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7777
2.1733 2.1733 1.1600 0.6614 0.5750 0.5750 0.3284 0.3284 0.1028 0.2640
0.2128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.79609897
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406396.42675711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.90545269
PAW double counting = 61983.75088737 -60362.74211065
entropy T*S EENTRO = -0.00577940
eigenvalues EBANDS = -2253.55056935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.78040019 eV
energy without entropy = -391.77462079 energy(sigma->0) = -391.77847373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12164
total energy-change (2. order) :-0.5802149E+01 (-0.2245543E+00)
number of electron 674.0000011 magnetization 36.2717318
augmentation part 200.1955319 magnetization 22.8835280
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.204728 electrons x Angstroem
Tr[quadrupol] -14249.589390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001226 eV
added-field ion interaction -8.366244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62292E+00 rms(broyden)= 0.62290E+00
rms(prec ) = 0.65025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8814
3.2884 2.5651 1.0837 0.8320 0.6111 0.6111 0.3627 0.3282 0.3282 0.1028
0.2541 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.28491263
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406424.76601595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.44995015
PAW double counting = 61736.66312064 -60113.75988394
entropy T*S EENTRO = -0.01581559
eigenvalues EBANDS = -2222.93119448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.58254924 eV
energy without entropy = -397.56673365 energy(sigma->0) = -397.57727738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12655
total energy-change (2. order) :-0.6018934E+01 (-0.3511254E+00)
number of electron 674.0000011 magnetization 33.9590633
augmentation part 200.0974956 magnetization 23.0244424
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.216420 electrons x Angstroem
Tr[quadrupol] -14250.292374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001370 eV
added-field ion interaction -10.781169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68909E+00 rms(broyden)= 0.68907E+00
rms(prec ) = 0.70984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9017
4.1258 2.4495 0.9823 0.9823 0.5925 0.5925 0.4510 0.1028 0.3400 0.3400
0.3046 0.2521 0.2072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.86984443
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406442.39867774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.99236183
PAW double counting = 61473.58857745 -59848.58219326
entropy T*S EENTRO = -0.01847123
eigenvalues EBANDS = -2207.54530214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.60148336 eV
energy without entropy = -403.58301213 energy(sigma->0) = -403.59532629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11023
total energy-change (2. order) :-0.1482859E+01 (-0.5656905E-01)
number of electron 674.0000011 magnetization 30.2268477
augmentation part 200.0666732 magnetization 20.1997296
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.222938 electrons x Angstroem
Tr[quadrupol] -14250.429580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001454 eV
added-field ion interaction -10.440685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66419E+00 rms(broyden)= 0.66418E+00
rms(prec ) = 0.68403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9352
4.9887 2.3900 1.0243 1.0243 0.6082 0.6082 0.6194 0.1028 0.3893 0.3236
0.3236 0.2643 0.2176 0.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.21024388
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406441.32812588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.13398938
PAW double counting = 61442.91301719 -59817.73111098
entropy T*S EENTRO = -0.00953207
eigenvalues EBANDS = -2209.76520081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.08434200 eV
energy without entropy = -405.07480993 energy(sigma->0) = -405.08116465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11797
total energy-change (2. order) :-0.2866636E+01 (-0.1102605E+00)
number of electron 674.0000011 magnetization 24.2877782
augmentation part 200.0319411 magnetization 15.3118408
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.247852 electrons x Angstroem
Tr[quadrupol] -14250.469818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001797 eV
added-field ion interaction -11.607473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58346E+00 rms(broyden)= 0.58345E+00
rms(prec ) = 0.60738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0988
7.3955 2.2387 1.1612 1.1612 0.9071 0.6481 0.6481 0.5564 0.1028 0.3261
0.3261 0.3502 0.2550 0.2080 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.04311316
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406433.78345727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.93366067
PAW double counting = 61429.91746280 -59804.79679350
entropy T*S EENTRO = -0.00406753
eigenvalues EBANDS = -2216.75327333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.95097771 eV
energy without entropy = -407.94691018 energy(sigma->0) = -407.94962187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12833
total energy-change (2. order) :-0.3432713E+01 (-0.1901850E+00)
number of electron 674.0000011 magnetization 21.2121738
augmentation part 200.0223734 magnetization 14.7243337
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.241299 electrons x Angstroem
Tr[quadrupol] -14250.372333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001703 eV
added-field ion interaction -11.300584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57142E+00 rms(broyden)= 0.57141E+00
rms(prec ) = 0.58246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
8.8188 2.1882 1.3692 1.3692 0.8580 0.6629 0.6629 0.5803 0.1028 0.3835
0.3256 0.3256 0.2660 0.2660 0.2081 0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.35009627
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406410.43530652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.96972588
PAW double counting = 61447.06783821 -59822.41846229
entropy T*S EENTRO = -0.02895366
eigenvalues EBANDS = -2240.38100620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.38369102 eV
energy without entropy = -411.35473736 energy(sigma->0) = -411.37403980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11172
total energy-change (2. order) :-0.1601165E+01 (-0.4108425E-01)
number of electron 674.0000011 magnetization 19.9010344
augmentation part 200.0153781 magnetization 15.0285666
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.205869 electrons x Angstroem
Tr[quadrupol] -14250.243966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001240 eV
added-field ion interaction -8.412843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57426E+00 rms(broyden)= 0.57425E+00
rms(prec ) = 0.57948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1245
9.1568 2.1964 1.4033 1.4033 0.8290 0.6711 0.6711 0.5792 0.3838 0.3248
0.3248 0.1028 0.2404 0.2404 0.2107 0.2003 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.23830007
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406390.09481929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.35147448
PAW double counting = 61446.88630878 -59822.46193057
entropy T*S EENTRO = -0.02853762
eigenvalues EBANDS = -2263.36802904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.98485590 eV
energy without entropy = -412.95631829 energy(sigma->0) = -412.97534337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10345
total energy-change (2. order) :-0.7720774E+00 (-0.7435534E-02)
number of electron 674.0000011 magnetization 19.0952607
augmentation part 200.0251933 magnetization 14.8560441
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.202512 electrons x Angstroem
Tr[quadrupol] -14250.114374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001200 eV
added-field ion interaction -7.671443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57177E+00 rms(broyden)= 0.57177E+00
rms(prec ) = 0.57502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0655
9.1150 2.1926 1.4031 1.4031 0.8296 0.6700 0.6700 0.5791 0.3861 0.3250
0.3250 0.1028 0.2402 0.2402 0.2291 0.2068 0.1906 0.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.97974033
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406381.20816046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.55226229
PAW double counting = 61430.26329039 -59805.81298995
entropy T*S EENTRO = -0.02414810
eigenvalues EBANDS = -2272.99930511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75693332 eV
energy without entropy = -413.73278522 energy(sigma->0) = -413.74888395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10546
total energy-change (2. order) :-0.3052661E+00 (-0.2947757E-02)
number of electron 674.0000011 magnetization 17.6981001
augmentation part 200.0281779 magnetization 13.8285074
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.204210 electrons x Angstroem
Tr[quadrupol] -14250.015587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001220 eV
added-field ion interaction -7.735771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57413E+00 rms(broyden)= 0.57413E+00
rms(prec ) = 0.57769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0440
9.2279 2.1962 1.3972 1.3972 0.8428 0.6686 0.6686 0.5838 0.3006 0.3006
0.3864 0.3254 0.3254 0.1028 0.2611 0.2611 0.2086 0.1982 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.91539175
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406376.58312230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.24573011
PAW double counting = 61413.58117411 -59789.04693987
entropy T*S EENTRO = -0.02121739
eigenvalues EBANDS = -2277.64559313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06219944 eV
energy without entropy = -414.04098205 energy(sigma->0) = -414.05512698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10911
total energy-change (2. order) :-0.2180426E+00 (-0.3419341E-02)
number of electron 674.0000011 magnetization 15.5234920
augmentation part 200.0223895 magnetization 12.2848831
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.201875 electrons x Angstroem
Tr[quadrupol] -14249.906077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001192 eV
added-field ion interaction -7.647308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58100E+00 rms(broyden)= 0.58100E+00
rms(prec ) = 0.58471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0862
9.7206 2.1953 1.3623 1.3623 0.8626 0.8626 0.8684 0.6625 0.6625 0.6011
0.4050 0.1028 0.3273 0.3273 0.2907 0.2907 0.2522 0.2079 0.1938 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.00388330
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406370.66153267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01413241
PAW double counting = 61396.71037422 -59772.11999657
entropy T*S EENTRO = -0.01415712
eigenvalues EBANDS = -2283.70532294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.28024209 eV
energy without entropy = -414.26608496 energy(sigma->0) = -414.27552305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11560
total energy-change (2. order) :-0.3118848E+00 (-0.5359310E-02)
number of electron 674.0000011 magnetization 12.2566057
augmentation part 200.0165208 magnetization 9.8476769
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.188446 electrons x Angstroem
Tr[quadrupol] -14249.761224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001039 eV
added-field ion interaction -7.138609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56253E+00 rms(broyden)= 0.56253E+00
rms(prec ) = 0.56618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
10.8507 2.1807 1.5353 1.5353 1.3088 1.3088 0.7784 0.6718 0.6718 0.5950
0.4633 0.3265 0.3265 0.3542 0.3542 0.1028 0.2523 0.2523 0.2080 0.1941
0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.51273536
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406362.30149746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.66682319
PAW double counting = 61381.42066884 -59756.83824318
entropy T*S EENTRO = -0.00026580
eigenvalues EBANDS = -2292.54472511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.59212686 eV
energy without entropy = -414.59186107 energy(sigma->0) = -414.59203826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12066
total energy-change (2. order) :-0.3857145E+00 (-0.7595478E-02)
number of electron 674.0000011 magnetization 8.4884729
augmentation part 200.0197354 magnetization 6.7699126
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.166665 electrons x Angstroem
Tr[quadrupol] -14249.445135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000813 eV
added-field ion interaction -6.313512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47257E+00 rms(broyden)= 0.47257E+00
rms(prec ) = 0.47902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
13.2239 2.1421 1.9218 1.9218 1.3358 1.3358 0.7411 0.7411 0.7361 0.5838
0.5838 0.4722 0.1028 0.3262 0.3262 0.3583 0.2891 0.2568 0.2358 0.2079
0.1940 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.33805816
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406346.99470193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20848864
PAW double counting = 61368.24214317 -59743.76095442
entropy T*S EENTRO = 0.01292089
eigenvalues EBANDS = -2308.51617318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.97784139 eV
energy without entropy = -414.99076227 energy(sigma->0) = -414.98214835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12553
total energy-change (2. order) :-0.3464080E+00 (-0.8645062E-02)
number of electron 674.0000011 magnetization 6.5413637
augmentation part 200.0452466 magnetization 5.3225238
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.144494 electrons x Angstroem
Tr[quadrupol] -14248.788588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000611 eV
added-field ion interaction -4.180285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41251E+00 rms(broyden)= 0.41251E+00
rms(prec ) = 0.43059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
15.3543 2.0905 1.9705 1.9705 1.4380 1.4380 0.8521 0.8521 0.7698 0.6132
0.6132 0.4919 0.3603 0.3266 0.3266 0.1028 0.3002 0.2620 0.2508 0.2081
0.1943 0.1676 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.47148689
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406319.91510190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69643325
PAW double counting = 61383.79491015 -59759.71390462
entropy T*S EENTRO = 0.01069372
eigenvalues EBANDS = -2337.16114416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.32424939 eV
energy without entropy = -415.33494311 energy(sigma->0) = -415.32781396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11850
total energy-change (2. order) :-0.3813604E+00 (-0.5055131E-02)
number of electron 674.0000011 magnetization 6.3690851
augmentation part 200.0930432 magnetization 5.3716880
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.134014 electrons x Angstroem
Tr[quadrupol] -14247.873484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000525 eV
added-field ion interaction -3.477246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28027E+00 rms(broyden)= 0.28026E+00
rms(prec ) = 0.29612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4526
17.7197 2.1412 2.1412 1.9267 1.6560 1.6560 0.9672 0.9672 0.7115 0.6349
0.6349 0.5114 0.5114 0.3683 0.3267 0.3267 0.1028 0.3120 0.2553 0.2491
0.2079 0.1941 0.1677 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.17461162
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406285.35876773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03245409
PAW double counting = 61448.55500734 -59825.19199695
entropy T*S EENTRO = 0.00661361
eigenvalues EBANDS = -2371.41590909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70560981 eV
energy without entropy = -415.71222343 energy(sigma->0) = -415.70781435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10909
total energy-change (2. order) :-0.5524681E+00 (-0.3802856E-02)
number of electron 674.0000011 magnetization 5.0360643
augmentation part 200.1341060 magnetization 3.9951151
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.108738 electrons x Angstroem
Tr[quadrupol] -14247.220630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000346 eV
added-field ion interaction -2.172554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23558E+00 rms(broyden)= 0.23558E+00
rms(prec ) = 0.24655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5215
19.7969 2.2297 2.2297 2.0529 2.0529 1.5047 1.0278 1.0278 0.6629 0.6629
0.6043 0.5753 0.5753 0.1028 0.3981 0.3266 0.3266 0.3354 0.2999 0.2564
0.2468 0.2079 0.1940 0.1678 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.47948367
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406259.21757445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25452961
PAW double counting = 61518.35232273 -59895.70085649
entropy T*S EENTRO = 0.00715026
eigenvalues EBANDS = -2397.92551056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25807795 eV
energy without entropy = -416.26522821 energy(sigma->0) = -416.26046137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10765
total energy-change (2. order) :-0.3660011E+00 (-0.2824830E-02)
number of electron 674.0000011 magnetization 3.7586718
augmentation part 200.1831710 magnetization 2.9571572
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.055263 electrons x Angstroem
Tr[quadrupol] -14246.347361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction -3.082765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16033E+00 rms(broyden)= 0.16033E+00
rms(prec ) = 0.16948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5464
21.1327 2.2600 2.2600 2.1543 2.1543 1.4736 1.0473 1.0473 0.7193 0.7193
0.6071 0.6071 0.6009 0.4782 0.1028 0.3267 0.3267 0.3586 0.3100 0.2761
0.2549 0.2475 0.2079 0.1940 0.1678 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.56952904
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406228.34982756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60181668
PAW double counting = 61571.14804811 -59949.22123467
entropy T*S EENTRO = 0.00582195
eigenvalues EBANDS = -2426.87060984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62407901 eV
energy without entropy = -416.62990096 energy(sigma->0) = -416.62601966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10566
total energy-change (2. order) :-0.2987283E+00 (-0.1806881E-02)
number of electron 674.0000011 magnetization 2.8830066
augmentation part 200.2206179 magnetization 2.3452732
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.022126 electrons x Angstroem
Tr[quadrupol] -14245.792414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -1.498345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11449E+00 rms(broyden)= 0.11449E+00
rms(prec ) = 0.12098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5387
21.8673 2.3727 2.3727 2.0897 2.0897 1.4737 1.0607 1.0607 0.7832 0.7832
0.6280 0.6280 0.5954 0.5169 0.1028 0.3268 0.3268 0.3739 0.3257 0.3026
0.2549 0.2496 0.2080 0.2180 0.1940 0.1678 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.15402387
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406207.48642498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12764158
PAW double counting = 61594.38542109 -59972.89203028
entropy T*S EENTRO = 0.00334951
eigenvalues EBANDS = -2448.70716534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92280727 eV
energy without entropy = -416.92615678 energy(sigma->0) = -416.92392377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10366
total energy-change (2. order) :-0.1647609E+00 (-0.9243706E-03)
number of electron 674.0000011 magnetization 2.2758352
augmentation part 200.2421689 magnetization 1.9239589
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.009889 electrons x Angstroem
Tr[quadrupol] -14245.413711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.728700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92946E-01 rms(broyden)= 0.92943E-01
rms(prec ) = 0.97481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
22.1824 2.3658 2.3658 2.0619 2.0619 1.5003 1.1388 1.1388 0.7927 0.7927
0.6365 0.6365 0.6008 0.4847 0.4807 0.1028 0.3268 0.3268 0.3553 0.3098
0.2773 0.2562 0.2465 0.2080 0.1940 0.1678 0.1718 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92368056
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406194.28687686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86704163
PAW double counting = 61604.12425087 -59982.85052442
entropy T*S EENTRO = 0.00119662
eigenvalues EBANDS = -2462.35871389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08756820 eV
energy without entropy = -417.08876482 energy(sigma->0) = -417.08796707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10361
total energy-change (2. order) :-0.9206219E-01 (-0.4986940E-03)
number of electron 674.0000011 magnetization 1.4290894
augmentation part 200.2505761 magnetization 1.2053519
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.011087 electrons x Angstroem
Tr[quadrupol] -14245.097829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.816963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67066E-01 rms(broyden)= 0.67065E-01
rms(prec ) = 0.69852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5122
22.7160 2.4700 2.4700 1.7515 1.7515 1.5626 1.4461 1.4461 0.8050 0.8050
0.6510 0.6510 0.6497 0.5888 0.5888 0.1028 0.4047 0.3267 0.3267 0.3505
0.3083 0.2685 0.2555 0.2479 0.2079 0.1940 0.1723 0.1677 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.83541636
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406184.46379911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73130535
PAW double counting = 61602.29912501 -59981.05773555
entropy T*S EENTRO = 0.00019642
eigenvalues EBANDS = -2472.01651616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17963039 eV
energy without entropy = -417.17982682 energy(sigma->0) = -417.17969587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11151
total energy-change (2. order) :-0.1291311E+00 (-0.8676988E-03)
number of electron 674.0000011 magnetization 0.5614192
augmentation part 200.2439401 magnetization 0.5150712
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.010714 electrons x Angstroem
Tr[quadrupol] -14244.654442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.757461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62955E-01 rms(broyden)= 0.62953E-01
rms(prec ) = 0.66253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5236
23.3813 2.7480 2.7480 1.7613 1.7613 1.5436 1.5436 1.2876 0.8404 0.8404
0.7404 0.6654 0.6654 0.6119 0.6119 0.5268 0.1028 0.3266 0.3266 0.3672
0.3308 0.3055 0.2613 0.2538 0.2473 0.2079 0.1940 0.1723 0.1678 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89491921
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406171.26850698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58674572
PAW double counting = 61590.91314566 -59969.52954249
entropy T*S EENTRO = -0.00041104
eigenvalues EBANDS = -2485.39748885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30876148 eV
energy without entropy = -417.30835044 energy(sigma->0) = -417.30862447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11371
total energy-change (2. order) :-0.8260875E-01 (-0.9640094E-03)
number of electron 674.0000011 magnetization -0.0681813
augmentation part 200.2417933 magnetization 0.0559794
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.009060 electrons x Angstroem
Tr[quadrupol] -14244.186348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.613523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67270E-01 rms(broyden)= 0.67269E-01
rms(prec ) = 0.72332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5407
23.9368 2.9364 2.9364 1.8277 1.8277 1.7813 1.7813 1.0858 1.0858 0.8607
0.8607 0.6551 0.6551 0.6224 0.5854 0.5854 0.1028 0.3940 0.3267 0.3267
0.3491 0.3072 0.2767 0.2540 0.2469 0.2469 0.2079 0.1940 0.1723 0.1678
0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.03885739
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406156.58180112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46208710
PAW double counting = 61590.53905116 -59969.13457224
entropy T*S EENTRO = -0.00025950
eigenvalues EBANDS = -2500.20711031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39137023 eV
energy without entropy = -417.39111073 energy(sigma->0) = -417.39128373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11576
total energy-change (2. order) :-0.8388101E-01 (-0.1047945E-02)
number of electron 674.0000011 magnetization -0.2455833
augmentation part 200.2408541 magnetization -0.0179903
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.019414 electrons x Angstroem
Tr[quadrupol] -14243.731891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -1.198834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78979E-01 rms(broyden)= 0.78978E-01
rms(prec ) = 0.84167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5291
24.0634 3.7082 2.2524 2.2524 1.8274 1.8274 1.8129 1.1487 1.1487 0.8831
0.8831 0.6554 0.6554 0.6260 0.5787 0.5787 0.4244 0.1028 0.3267 0.3267
0.3528 0.3167 0.3082 0.2599 0.2558 0.2479 0.2079 0.1940 0.1983 0.1722
0.1678 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.45353812
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406142.97035307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34636266
PAW double counting = 61591.25602456 -59969.82982633
entropy T*S EENTRO = -0.00007677
eigenvalues EBANDS = -2513.22329769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47525124 eV
energy without entropy = -417.47517447 energy(sigma->0) = -417.47522565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11247
total energy-change (2. order) :-0.4086982E-01 (-0.6212988E-03)
number of electron 674.0000011 magnetization -0.0249913
augmentation part 200.2397985 magnetization 0.2129905
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.029485 electrons x Angstroem
Tr[quadrupol] -14243.474889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -1.732738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60065E-01 rms(broyden)= 0.60064E-01
rms(prec ) = 0.62453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5239
23.9253 4.2356 2.5359 2.5359 1.7912 1.7912 1.5570 1.2467 1.2467 0.9150
0.9150 0.6645 0.6645 0.5908 0.5908 0.6035 0.5558 0.1028 0.3858 0.3267
0.3267 0.3506 0.3094 0.2876 0.2571 0.2492 0.2492 0.2079 0.1940 0.1655
0.1678 0.1725 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.91961968
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406135.85190187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29934333
PAW double counting = 61589.52885904 -59968.04762717
entropy T*S EENTRO = 0.00010571
eigenvalues EBANDS = -2519.85689706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51612106 eV
energy without entropy = -417.51622677 energy(sigma->0) = -417.51615630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11689
total energy-change (2. order) :-0.5408287E-01 (-0.7540501E-03)
number of electron 674.0000011 magnetization 0.2083604
augmentation part 200.2357936 magnetization 0.3620663
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.047505 electrons x Angstroem
Tr[quadrupol] -14243.311771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction -2.508222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40366E-01 rms(broyden)= 0.40366E-01
rms(prec ) = 0.41731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5127
23.8328 4.5165 2.6837 2.6837 1.7899 1.7899 1.4352 1.3576 1.3576 0.9407
0.9407 0.6745 0.6745 0.6249 0.6249 0.5887 0.5887 0.4355 0.1028 0.3266
0.3266 0.3601 0.3601 0.3082 0.2790 0.2559 0.2490 0.2470 0.2079 0.1940
0.1723 0.1678 0.1680 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.14409559
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406131.74461620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27260127
PAW double counting = 61581.10467852 -59959.47297824
entropy T*S EENTRO = -0.00012476
eigenvalues EBANDS = -2523.36623740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57020393 eV
energy without entropy = -417.57007917 energy(sigma->0) = -417.57016235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11585
total energy-change (2. order) :-0.5690112E-01 (-0.5920827E-03)
number of electron 674.0000011 magnetization 0.0570994
augmentation part 200.2305268 magnetization 0.1243779
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.062179 electrons x Angstroem
Tr[quadrupol] -14243.200307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction -3.097524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26032E-01 rms(broyden)= 0.26031E-01
rms(prec ) = 0.27275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5310
24.0264 5.4181 2.6055 2.6055 1.7755 1.7755 1.6630 1.6630 1.3276 0.9617
0.9617 0.7444 0.7444 0.6602 0.6602 0.6056 0.5704 0.5704 0.1028 0.4029
0.3267 0.3267 0.3618 0.3239 0.3061 0.2695 0.2561 0.2473 0.2473 0.2079
0.1940 0.1723 0.1651 0.1678 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.55474645
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406129.39960989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24577184
PAW double counting = 61573.91198121 -59952.15010511
entropy T*S EENTRO = -0.00030825
eigenvalues EBANDS = -2525.28195858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62710505 eV
energy without entropy = -417.62679680 energy(sigma->0) = -417.62700230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11653
total energy-change (2. order) :-0.9755941E-01 (-0.5577929E-03)
number of electron 674.0000011 magnetization -0.1698544
augmentation part 200.2294660 magnetization -0.1079958
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.076994 electrons x Angstroem
Tr[quadrupol] -14243.013458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000173 eV
added-field ion interaction -3.605792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19514E-01 rms(broyden)= 0.19513E-01
rms(prec ) = 0.20601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5868
24.3872 7.4413 2.5298 2.5298 2.0267 2.0267 1.7286 1.7286 1.1928 1.0267
1.0267 0.8296 0.8296 0.6623 0.6623 0.6229 0.5865 0.5865 0.4959 0.1028
0.3848 0.3267 0.3267 0.3567 0.3100 0.3055 0.2678 0.2559 0.2488 0.2452
0.2079 0.1940 0.1723 0.1651 0.1678 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.04641820
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406124.13551572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14181951
PAW double counting = 61576.45755812 -59954.70136748
entropy T*S EENTRO = -0.00027327
eigenvalues EBANDS = -2530.02568112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72466447 eV
energy without entropy = -417.72439120 energy(sigma->0) = -417.72457338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12049
total energy-change (2. order) :-0.9684511E-01 (-0.6765243E-03)
number of electron 674.0000011 magnetization -0.1300265
augmentation part 200.2318333 magnetization -0.0509617
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.088345 electrons x Angstroem
Tr[quadrupol] -14242.831043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000228 eV
added-field ion interaction -3.873811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18354E-01 rms(broyden)= 0.18354E-01
rms(prec ) = 0.20182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6093
24.3736 9.0610 2.7201 2.7201 1.9118 1.9118 1.7511 1.7511 1.0984 1.0984
1.1020 0.8556 0.8556 0.6643 0.6643 0.6487 0.5829 0.5829 0.5794 0.1028
0.4271 0.3267 0.3267 0.3744 0.3506 0.3050 0.3050 0.2662 0.2554 0.2491
0.2451 0.2079 0.1940 0.1723 0.1651 0.1678 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.77834412
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406118.46774621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02954201
PAW double counting = 61580.78084991 -59959.06273918
entropy T*S EENTRO = -0.00022365
eigenvalues EBANDS = -2535.37191386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82150958 eV
energy without entropy = -417.82128593 energy(sigma->0) = -417.82143503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11252
total energy-change (2. order) :-0.7751307E-01 (-0.2255208E-03)
number of electron 674.0000011 magnetization -0.0263767
augmentation part 200.2325004 magnetization 0.0258232
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.096237 electrons x Angstroem
Tr[quadrupol] -14242.785591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction -3.932732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11679E-01 rms(broyden)= 0.11679E-01
rms(prec ) = 0.12296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6307
24.1875 10.5424 2.8610 2.8610 2.3298 1.7741 1.7741 1.2984 1.2984 1.1998
1.1998 0.9235 0.7955 0.7955 0.6634 0.6634 0.5854 0.5854 0.5597 0.5597
0.1028 0.3879 0.3267 0.3267 0.3566 0.3228 0.3081 0.2882 0.2650 0.2556
0.2490 0.2450 0.2079 0.1940 0.1723 0.1651 0.1678 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.71938031
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406117.03317794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95656090
PAW double counting = 61582.53184911 -59960.81136323
entropy T*S EENTRO = -0.00009903
eigenvalues EBANDS = -2536.75455006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89902264 eV
energy without entropy = -417.89892362 energy(sigma->0) = -417.89898963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10827
total energy-change (2. order) :-0.4367412E-01 (-0.7023689E-04)
number of electron 674.0000011 magnetization 0.0108726
augmentation part 200.2334852 magnetization 0.0304934
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.103296 electrons x Angstroem
Tr[quadrupol] -14242.795167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000312 eV
added-field ion interaction -3.912990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74880E-02 rms(broyden)= 0.74876E-02
rms(prec ) = 0.82833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6249
24.1520 11.1214 2.9322 2.9322 2.4488 1.7796 1.7796 1.3966 1.3966 1.1655
1.1655 0.8854 0.8335 0.8335 0.6640 0.6640 0.5917 0.5917 0.5615 0.5615
0.1028 0.4338 0.3267 0.3267 0.3828 0.3582 0.3151 0.3044 0.2744 0.2645
0.2552 0.2490 0.2450 0.2079 0.1940 0.1723 0.1651 0.1678 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.73908083
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406117.21379341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91775875
PAW double counting = 61585.76054970 -59964.06260937
entropy T*S EENTRO = -0.00016671
eigenvalues EBANDS = -2536.57589384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94269676 eV
energy without entropy = -417.94253005 energy(sigma->0) = -417.94264119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) :-0.1566581E-01 (-0.1988841E-04)
number of electron 674.0000011 magnetization 0.0160678
augmentation part 200.2346490 magnetization 0.0230594
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.107968 electrons x Angstroem
Tr[quadrupol] -14242.815201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000341 eV
added-field ion interaction -3.767866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58920E-02 rms(broyden)= 0.58917E-02
rms(prec ) = 0.74004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6209
24.1689 11.4766 2.9991 2.9991 2.4827 1.7820 1.7820 1.5237 1.5237 1.1083
1.0528 1.0528 0.8498 0.8498 0.6669 0.6669 0.6397 0.6397 0.5855 0.5855
0.5848 0.1028 0.3893 0.3267 0.3267 0.3632 0.3440 0.3054 0.3054 0.2692
0.2575 0.2556 0.2488 0.2450 0.2079 0.1940 0.1723 0.1651 0.1678 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.88417665
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406117.51197133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90264143
PAW double counting = 61587.92033133 -59966.24854173
entropy T*S EENTRO = -0.00018818
eigenvalues EBANDS = -2536.39718803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.95836257 eV
energy without entropy = -417.95817439 energy(sigma->0) = -417.95829985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9209
total energy-change (2. order) :-0.6280946E-02 (-0.1123566E-04)
number of electron 674.0000011 magnetization 0.0259750
augmentation part 200.2352941 magnetization 0.0286857
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.111280 electrons x Angstroem
Tr[quadrupol] -14242.842609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000362 eV
added-field ion interaction -3.551411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42415E-02 rms(broyden)= 0.42412E-02
rms(prec ) = 0.48999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6131
24.1278 11.7184 3.0448 3.0448 2.5092 1.7800 1.7800 1.6813 1.6813 1.2476
1.0937 1.0937 0.8595 0.8595 0.6660 0.6660 0.6629 0.6374 0.6374 0.5941
0.5941 0.1028 0.4069 0.3267 0.3267 0.3819 0.3570 0.3174 0.3090 0.2899
0.2079 0.2661 0.2557 0.2513 0.2451 0.2474 0.1940 0.1723 0.1678 0.1681
0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.10060988
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406117.99497806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89830225
PAW double counting = 61587.68559958 -59966.01890050
entropy T*S EENTRO = -0.00018977
eigenvalues EBANDS = -2536.12746418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96464352 eV
energy without entropy = -417.96445375 energy(sigma->0) = -417.96458026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8735
total energy-change (2. order) :-0.2668722E-02 (-0.6507822E-05)
number of electron 674.0000011 magnetization 0.0260242
augmentation part 200.2352350 magnetization 0.0240773
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.114566 electrons x Angstroem
Tr[quadrupol] -14242.893242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction -2.972638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28703E-02 rms(broyden)= 0.28700E-02
rms(prec ) = 0.31005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6031
24.1022 11.8389 3.1293 3.1293 2.5272 1.7777 1.7777 1.7748 1.7748 1.2780
1.1346 1.1346 0.8779 0.8779 0.6660 0.6660 0.7120 0.7120 0.6599 0.5837
0.5837 0.4929 0.1028 0.3976 0.3267 0.3267 0.3715 0.3566 0.3145 0.3054
0.2843 0.2079 0.1940 0.2658 0.2556 0.2491 0.2456 0.2435 0.1723 0.1651
0.1678 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.67936097
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406118.73624715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89877188
PAW double counting = 61586.82151058 -59965.15513751
entropy T*S EENTRO = -0.00020167
eigenvalues EBANDS = -2535.96774662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96731224 eV
energy without entropy = -417.96711057 energy(sigma->0) = -417.96724502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7281
total energy-change (2. order) :-0.9590661E-03 (-0.1898021E-05)
number of electron 674.0000011 magnetization 0.0194874
augmentation part 200.2351527 magnetization 0.0167465
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.116579 electrons x Angstroem
Tr[quadrupol] -14242.919126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000398 eV
added-field ion interaction -2.677042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24757E-02 rms(broyden)= 0.24755E-02
rms(prec ) = 0.30724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5909
24.1035 11.9269 3.0879 3.0879 2.4984 1.9135 1.9135 1.7767 1.7767 1.3074
1.2070 1.2070 0.9124 0.9124 0.7777 0.7777 0.6650 0.6650 0.6231 0.5901
0.5901 0.5428 0.4680 0.1028 0.3914 0.3267 0.3267 0.3644 0.3423 0.3069
0.3069 0.2079 0.1940 0.2786 0.2645 0.2555 0.2493 0.2450 0.2424 0.1723
0.1651 0.1678 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.97494394
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406119.19008303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89809871
PAW double counting = 61586.89212550 -59965.23622110
entropy T*S EENTRO = -0.00023586
eigenvalues EBANDS = -2535.79927676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96827131 eV
energy without entropy = -417.96803545 energy(sigma->0) = -417.96819269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7020
total energy-change (2. order) :-0.7707016E-03 (-0.1493664E-05)
number of electron 674.0000011 magnetization 0.0083399
augmentation part 200.2347581 magnetization 0.0065357
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.120969 electrons x Angstroem
Tr[quadrupol] -14242.684191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000428 eV
added-field ion interaction -7.469908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38531E-02 rms(broyden)= 0.38529E-02
rms(prec ) = 0.55488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
24.1346 11.9908 2.8097 2.8097 2.6871 2.6871 1.7783 1.7783 1.4930 1.4930
1.1173 1.1173 1.0329 1.0329 0.8496 0.8496 0.6656 0.6656 0.6050 0.6050
0.5964 0.5964 0.5085 0.1028 0.3987 0.3874 0.3267 0.3267 0.3530 0.3312
0.3059 0.3059 0.2079 0.1940 0.2746 0.2643 0.2555 0.2491 0.2451 0.2415
0.1723 0.1651 0.1678 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.18204695
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406119.72280547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89912358
PAW double counting = 61586.23964990 -59964.58612529
entropy T*S EENTRO = -0.00024087
eigenvalues EBANDS = -2530.47306810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96904201 eV
energy without entropy = -417.96880114 energy(sigma->0) = -417.96896172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6807
total energy-change (2. order) :-0.6174618E-03 (-0.9056377E-06)
number of electron 674.0000011 magnetization 0.0061049
augmentation part 200.2346765 magnetization 0.0062253
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.124468 electrons x Angstroem
Tr[quadrupol] -14242.573910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000453 eV
added-field ion interaction -9.914186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28288E-02 rms(broyden)= 0.28287E-02
rms(prec ) = 0.41779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6131
23.9634 11.9941 3.6039 2.4293 2.0741 2.0741 1.7866 1.7866 1.2633 1.2172
1.2172 0.9531 0.9531 0.6955 0.6955 0.6294 0.6294 0.5301 0.5301 0.1133
0.4214 0.4214 0.3742 0.3560 0.1651 0.1722 0.1679 0.1681 0.1940 0.2078
0.3214 0.3078 0.3033 0.2759 0.2742 0.2651 0.2410 0.2532 0.2453 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.73774417
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406120.00133640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90030274
PAW double counting = 61585.36378291 -59963.70576833
entropy T*S EENTRO = -0.00023142
eigenvalues EBANDS = -2527.75653043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96965947 eV
energy without entropy = -417.96942805 energy(sigma->0) = -417.96958233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6534
total energy-change (2. order) :-0.3791894E-03 (-0.5249640E-06)
number of electron 674.0000011 magnetization 0.0067326
augmentation part 200.2349202 magnetization 0.0070551
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.125384 electrons x Angstroem
Tr[quadrupol] -14242.539768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000460 eV
added-field ion interaction -10.735335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17447E-02 rms(broyden)= 0.17444E-02
rms(prec ) = 0.24159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5939
23.9625 12.0144 3.7356 2.4133 1.7779 1.7779 2.0603 2.0603 1.6390 1.1825
1.1825 0.9755 0.9755 0.6923 0.6401 0.6401 0.6481 0.5826 0.4527 0.4527
0.4725 0.0857 0.3967 0.3726 0.3430 0.1651 0.1722 0.1679 0.1681 0.1940
0.2077 0.3159 0.3178 0.3024 0.2756 0.2702 0.2652 0.2412 0.2452 0.2497
0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.91658863
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406120.13406726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89940657
PAW double counting = 61585.73704408 -59964.08589953
entropy T*S EENTRO = -0.00023099
eigenvalues EBANDS = -2526.79525744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97003866 eV
energy without entropy = -417.96980767 energy(sigma->0) = -417.96996166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6462
total energy-change (2. order) :-0.2480948E-03 (-0.5271156E-06)
number of electron 674.0000011 magnetization 0.0022182
augmentation part 200.2348997 magnetization 0.0022596
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.125892 electrons x Angstroem
Tr[quadrupol] -14242.528425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction -11.154429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11656E-02 rms(broyden)= 0.11651E-02
rms(prec ) = 0.15352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5755
23.9560 11.9958 3.7767 1.7862 1.7862 2.2934 2.2934 1.9177 1.9177 1.1704
1.1704 0.9363 0.9363 0.7898 0.6482 0.6482 0.5998 0.5998 0.6252 0.5721
0.0652 0.4496 0.4158 0.3787 0.3518 0.3295 0.1651 0.1722 0.1679 0.1681
0.1940 0.2077 0.3134 0.3032 0.2819 0.2760 0.2653 0.2584 0.2407 0.2522
0.2497 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.49749088
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406120.45303548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90053974
PAW double counting = 61585.41081480 -59963.75925415
entropy T*S EENTRO = -0.00023108
eigenvalues EBANDS = -2526.05898876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97028675 eV
energy without entropy = -417.97005567 energy(sigma->0) = -417.97020973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4717
total energy-change (2. order) :-0.1062370E-03 (-0.1154697E-06)
number of electron 674.0000011 magnetization -0.0026031
augmentation part 200.2348097 magnetization -0.0013593
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.126360 electrons x Angstroem
Tr[quadrupol] -14242.529238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000467 eV
added-field ion interaction -11.195876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62727E-03 rms(broyden)= 0.62677E-03
rms(prec ) = 0.73555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5683
23.9798 11.9671 3.9581 2.4944 2.4944 1.7897 1.7897 1.8984 1.8984 1.1772
1.1772 0.9105 0.9105 0.8502 0.7748 0.7748 0.6411 0.6121 0.6121 0.5458
0.0697 0.4550 0.4550 0.4010 0.3752 0.3522 0.1651 0.1722 0.1679 0.1681
0.1940 0.2077 0.3246 0.3133 0.3033 0.2736 0.2736 0.2665 0.2407 0.2451
0.2553 0.2496 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.45603985
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406120.60407909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90109168
PAW double counting = 61585.15940440 -59963.50731985
entropy T*S EENTRO = -0.00022795
eigenvalues EBANDS = -2525.86767933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97039299 eV
energy without entropy = -417.97016505 energy(sigma->0) = -417.97031701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4369
total energy-change (2. order) :-0.1952094E-03 (-0.8429311E-07)
number of electron 674.0000011 magnetization -0.0012794
augmentation part 200.2347254 magnetization 0.0010657
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.126669 electrons x Angstroem
Tr[quadrupol] -14242.529212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction -11.223239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50298E-03 rms(broyden)= 0.50236E-03
rms(prec ) = 0.55268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5715
23.9833 11.9485 4.3755 2.7874 2.4535 1.7852 1.7852 1.9598 1.9598 1.2579
1.2579 1.0148 0.9445 0.9445 0.7235 0.7235 0.7654 0.6075 0.6075 0.5771
0.5771 0.0685 0.4345 0.4345 0.3851 0.3690 0.3491 0.1651 0.1722 0.1679
0.1681 0.1940 0.2077 0.3241 0.3131 0.3033 0.2754 0.2674 0.2674 0.2407
0.2451 0.2550 0.2497 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.42867434
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406120.74892930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90143707
PAW double counting = 61585.03974111 -59963.38777152
entropy T*S EENTRO = -0.00023061
eigenvalues EBANDS = -2525.69588658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97058820 eV
energy without entropy = -417.97035759 energy(sigma->0) = -417.97051133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5176
total energy-change (2. order) :-0.2806882E-03 (-0.2279692E-06)
number of electron 674.0000011 magnetization 0.0007831
augmentation part 200.2346101 magnetization 0.0024997
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.126513 electrons x Angstroem
Tr[quadrupol] -14242.567168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000468 eV
added-field ion interaction -10.454526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86439E-03 rms(broyden)= 0.86402E-03
rms(prec ) = 0.12357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
19.8963 11.7009 4.0228 2.4701 2.4701 1.7609 1.7609 1.7809 1.3118 1.3118
0.9642 0.9642 0.8373 0.6872 0.6872 0.6016 0.5404 0.5404 0.0531 0.5144
0.4075 0.3870 0.3870 0.3559 0.1938 0.1651 0.1680 0.1680 0.1720 0.3185
0.3185 0.3050 0.2977 0.2322 0.2739 0.2641 0.2422 0.2458 0.2502 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.19738878
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406120.95539460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90197251
PAW double counting = 61585.04573060 -59963.39427759
entropy T*S EENTRO = -0.00022861
eigenvalues EBANDS = -2526.25843726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97086889 eV
energy without entropy = -417.97064028 energy(sigma->0) = -417.97079269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3626
total energy-change (2. order) :-0.1394454E-03 (-0.9438147E-07)
number of electron 674.0000011 magnetization -0.0011239
augmentation part 200.2345681 magnetization -0.0001109
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.126657 electrons x Angstroem
Tr[quadrupol] -14242.583372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction -10.088517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34493E-03 rms(broyden)= 0.34402E-03
rms(prec ) = 0.44187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
19.9405 11.7042 4.1254 2.7744 2.4575 1.7692 1.7692 1.8596 1.3227 1.3227
0.9549 0.9549 0.9739 0.7080 0.7080 0.6683 0.5618 0.5387 0.5387 0.0393
0.4586 0.4086 0.3974 0.3734 0.1937 0.1651 0.1720 0.1680 0.1680 0.3525
0.3179 0.3075 0.3075 0.2978 0.2323 0.2739 0.2641 0.2423 0.2461 0.2497
0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.56339707
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406121.01196525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90202989
PAW double counting = 61585.10967532 -59963.45856815
entropy T*S EENTRO = -0.00023190
eigenvalues EBANDS = -2526.56772260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97100833 eV
energy without entropy = -417.97077644 energy(sigma->0) = -417.97093104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3916
total energy-change (2. order) :-0.1962127E-03 (-0.9198113E-07)
number of electron 674.0000011 magnetization -0.0011353
augmentation part 200.2345645 magnetization 0.0001720
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.126551 electrons x Angstroem
Tr[quadrupol] -14242.599850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction -9.702480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47260E-03 rms(broyden)= 0.47196E-03
rms(prec ) = 0.64534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
19.9303 11.7195 4.2674 3.1507 2.4147 1.7504 1.7504 2.0035 1.2689 1.2689
1.2243 0.9816 0.9816 0.7867 0.7867 0.6559 0.5941 0.5532 0.5532 0.5487
0.0392 0.4030 0.3962 0.3804 0.3633 0.1938 0.1651 0.1680 0.1681 0.1720
0.3255 0.3107 0.3107 0.3071 0.2969 0.2333 0.2739 0.2642 0.2426 0.2460
0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.94943511
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406121.04948217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90192386
PAW double counting = 61585.09060203 -59963.43946886
entropy T*S EENTRO = -0.00023036
eigenvalues EBANDS = -2526.91636144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97120455 eV
energy without entropy = -417.97097419 energy(sigma->0) = -417.97112776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3407
total energy-change (2. order) :-0.1630687E-03 (-0.4868518E-07)
number of electron 674.0000011 magnetization -0.0015502
augmentation part 200.2345628 magnetization -0.0004229
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.126483 electrons x Angstroem
Tr[quadrupol] -14242.615420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000468 eV
added-field ion interaction -9.319867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25415E-03 rms(broyden)= 0.25294E-03
rms(prec ) = 0.29558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4960
19.8751 11.7176 4.5277 3.4410 2.3652 2.1926 1.7183 1.7183 1.3603 1.3603
1.2592 0.9675 0.9675 0.9545 0.7846 0.0390 0.6261 0.6261 0.5626 0.5626
0.5614 0.4484 0.4000 0.3839 0.3839 0.3655 0.1938 0.1651 0.1720 0.1680
0.1681 0.3207 0.3146 0.3061 0.2960 0.2960 0.2325 0.2741 0.2640 0.2424
0.2460 0.2502 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.33204781
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406121.06927677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90180488
PAW double counting = 61585.10217935 -59963.45100032
entropy T*S EENTRO = -0.00023066
eigenvalues EBANDS = -2527.27926920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97136762 eV
energy without entropy = -417.97113695 energy(sigma->0) = -417.97129073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3467
total energy-change (2. order) :-0.1461645E-03 (-0.4962581E-07)
number of electron 674.0000011 magnetization -0.0015836
augmentation part 200.2345757 magnetization -0.0005528
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.126303 electrons x Angstroem
Tr[quadrupol] -14242.650147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000467 eV
added-field ion interaction -8.552939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19776E-03 rms(broyden)= 0.19621E-03
rms(prec ) = 0.20345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
19.8684 11.7273 4.8359 3.7439 2.3753 2.3753 1.7253 1.7253 1.6323 1.3264
1.3264 1.0330 0.9538 0.9538 0.8209 0.7231 0.0387 0.6516 0.5808 0.5808
0.5449 0.5449 0.4115 0.4115 0.3862 0.3757 0.1938 0.1651 0.1720 0.1680
0.1681 0.3449 0.3143 0.3143 0.3068 0.2324 0.2932 0.2834 0.2739 0.2641
0.2424 0.2461 0.2504 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.09897729
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406121.09055403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90166228
PAW double counting = 61585.11304379 -59963.46187352
entropy T*S EENTRO = -0.00023185
eigenvalues EBANDS = -2528.02491503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97151378 eV
energy without entropy = -417.97128193 energy(sigma->0) = -417.97143650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3475
total energy-change (2. order) :-0.1049987E-03 (-0.4808809E-07)
number of electron 674.0000011 magnetization -0.0006701
augmentation part 200.2345807 magnetization 0.0001916
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.126137 electrons x Angstroem
Tr[quadrupol] -14242.685618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000465 eV
added-field ion interaction -7.789005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17337E-03 rms(broyden)= 0.17161E-03
rms(prec ) = 0.18002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2139
12.0873 4.8616 4.8616 3.5276 2.4338 2.4338 1.9717 1.2269 1.2269 1.3687
1.0239 1.0107 1.0107 0.8164 0.0361 0.6965 0.5893 0.5893 0.5863 0.5242
0.4663 0.1717 0.1681 0.1679 0.1651 0.3899 0.3738 0.3613 0.3455 0.3455
0.3200 0.3097 0.2929 0.2779 0.2746 0.2638 0.2410 0.2431 0.2465 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.86291250
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406121.10671550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90157988
PAW double counting = 61585.11272200 -59963.46150246
entropy T*S EENTRO = -0.00023106
eigenvalues EBANDS = -2528.77276143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97161878 eV
energy without entropy = -417.97138772 energy(sigma->0) = -417.97154176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3086
total energy-change (2. order) :-0.4902245E-04 (-0.3047502E-07)
number of electron 674.0000011 magnetization -0.0010488
augmentation part 200.2345793 magnetization -0.0005331
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.126045 electrons x Angstroem
Tr[quadrupol] -14242.722289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000465 eV
added-field ion interaction -7.031166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14574E-03 rms(broyden)= 0.14364E-03
rms(prec ) = 0.16788E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
12.0903 5.3237 5.3237 3.5792 2.5261 2.5261 1.9954 1.4845 1.2249 1.2249
1.2644 0.9930 0.9930 0.8014 0.7226 0.0437 0.6274 0.6274 0.5787 0.5787
0.4945 0.4383 0.3886 0.1717 0.1681 0.1679 0.1651 0.3704 0.3447 0.3447
0.3202 0.3162 0.3015 0.3015 0.2770 0.2744 0.2637 0.2411 0.2429 0.2463
0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.62075261
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406121.12440712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90160202
PAW double counting = 61585.11211255 -59963.46085780
entropy T*S EENTRO = -0.00023075
eigenvalues EBANDS = -2529.51301661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97166780 eV
energy without entropy = -417.97143705 energy(sigma->0) = -417.97159088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) :-0.4499873E-04 (-0.4380508E-07)
number of electron 674.0000011 magnetization -0.0007835
augmentation part 200.2345756 magnetization -0.0002624
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.126018 electrons x Angstroem
Tr[quadrupol] -14242.758786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000465 eV
added-field ion interaction -6.277707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12131E-03 rms(broyden)= 0.11878E-03
rms(prec ) = 0.14353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2506
12.0948 5.8202 5.8202 3.5748 2.5674 2.5674 2.0204 1.6094 1.2320 1.2320
1.3704 1.0233 1.0233 0.7889 0.7889 0.0435 0.6623 0.6623 0.5771 0.5771
0.5710 0.4539 0.3931 0.1718 0.1651 0.1682 0.1678 0.3741 0.3476 0.3476
0.3438 0.3201 0.3102 0.2984 0.2772 0.2745 0.2639 0.2346 0.2535 0.2478
0.2438 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.37421157
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406121.12514949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90155701
PAW double counting = 61585.10694906 -59963.45568577
entropy T*S EENTRO = -0.00023230
eigenvalues EBANDS = -2530.26574018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97171280 eV
energy without entropy = -417.97148050 energy(sigma->0) = -417.97163537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2847
total energy-change (2. order) :-0.2347455E-04 (-0.2126395E-07)
number of electron 674.0000011 magnetization -0.0005597
augmentation part 200.2345622 magnetization -0.0001841
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.126001 electrons x Angstroem
Tr[quadrupol] -14242.815182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction -5.149022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86910E-04 rms(broyden)= 0.83347E-04
rms(prec ) = 0.90708E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2491
12.1027 6.0948 6.0948 3.5631 2.5803 2.5803 2.0423 1.7302 1.2273 1.2273
1.3572 1.0304 1.0304 0.8494 0.8494 0.0436 0.7052 0.6563 0.5789 0.5789
0.5727 0.4667 0.4030 0.3942 0.1651 0.1683 0.1679 0.1717 0.1973 0.3602
0.3602 0.3402 0.3157 0.3157 0.3049 0.2964 0.2750 0.2724 0.2641 0.2472
0.2472 0.2426 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.50289626
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406121.13478159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90159638
PAW double counting = 61585.10706017 -59963.45579806
entropy T*S EENTRO = -0.00023185
eigenvalues EBANDS = -2531.38485488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97173627 eV
energy without entropy = -417.97150443 energy(sigma->0) = -417.97165899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2681
total energy-change (2. order) :-0.1071061E-04 (-0.1705965E-07)
number of electron 674.0000011 magnetization -0.0001892
augmentation part 200.2345592 magnetization 0.0000716
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.126019 electrons x Angstroem
Tr[quadrupol] -14242.871925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000465 eV
added-field ion interaction -4.021807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59370E-04 rms(broyden)= 0.54022E-04
rms(prec ) = 0.58851E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
12.1325 8.0419 4.8023 3.6733 2.8692 2.2636 2.2636 1.9849 1.2482 1.2482
1.3980 1.0759 1.0260 1.0260 0.8088 0.0432 0.7383 0.6592 0.6592 0.5681
0.5681 0.5556 0.4568 0.1783 0.1719 0.1651 0.1682 0.1678 0.3956 0.3731
0.3731 0.3459 0.3459 0.3202 0.3126 0.2979 0.2304 0.2769 0.2749 0.2631
0.2570 0.2413 0.2490 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.63011131
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406121.13666489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90161092
PAW double counting = 61585.10608772 -59963.45480967
entropy T*S EENTRO = -0.00023165
eigenvalues EBANDS = -2532.51022802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97174699 eV
energy without entropy = -417.97151534 energy(sigma->0) = -417.97166977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2722
total energy-change (2. order) :-0.1045725E-04 (-0.1608195E-07)
number of electron 674.0000011 magnetization -0.0001684
augmentation part 200.2345511 magnetization -0.0000488
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.126066 electrons x Angstroem
Tr[quadrupol] -14242.909602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000465 eV
added-field ion interaction -3.271039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71423E-04 rms(broyden)= 0.67043E-04
rms(prec ) = 0.89168E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2387
12.0208 8.3138 3.3657 2.7144 2.7144 2.1669 1.7911 1.4476 1.4476 1.0689
1.0689 1.0362 0.8128 0.8128 0.7338 0.0367 0.6132 0.5557 0.5557 0.4803
0.4803 0.4290 0.4290 0.3844 0.1716 0.1649 0.1678 0.1768 0.3384 0.3384
0.3352 0.3020 0.2952 0.2740 0.2723 0.2641 0.2312 0.2410 0.2465 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.38087969
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406121.13407711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90161938
PAW double counting = 61585.11049409 -59963.45919875
entropy T*S EENTRO = -0.00023209
eigenvalues EBANDS = -2533.26361992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97175744 eV
energy without entropy = -417.97152535 energy(sigma->0) = -417.97168008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2552
total energy-change (2. order) :-0.6097922E-05 (-0.1239837E-07)
number of electron 674.0000011 magnetization -0.0001684
augmentation part 200.2345511 magnetization -0.0000488
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.126080 electrons x Angstroem
Tr[quadrupol] -14242.928381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000465 eV
added-field ion interaction -2.895217 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.75670090
Ewald energy TEWEN = 356207.54174398
-Hartree energ DENC = -406121.12786322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90159935
PAW double counting = 61585.11563207 -59963.46434888
entropy T*S EENTRO = -0.00023207
eigenvalues EBANDS = -2533.64562898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97176354 eV
energy without entropy = -417.97153147 energy(sigma->0) = -417.97168618
--------------------------------------------------------------------------------------------------------
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 -73.8354 2 -73.8383 3 -73.8498 4 -73.8556 5 -73.8195
6 -73.8201 7 -73.8278 8 -73.8250 9 -73.8634 10 -73.8348
11 -73.8526 12 -73.8351 13 -73.8471 14 -73.8508 15 -73.8520
16 -73.8317 17 -74.3641 18 -74.3643 19 -74.3471 20 -74.3359
21 -74.3679 22 -74.3636 23 -74.3465 24 -74.3628 25 -74.3327
26 -74.3583 27 -74.3570 28 -74.3645 29 -74.3707 30 -74.3733
31 -74.3688 32 -74.3337 33 -74.3670 34 -74.3539 35 -74.3643
36 -74.3645 37 -74.3669 38 -74.3552 39 -74.3602 40 -74.3694
41 -74.3365 42 -74.3514 43 -74.3486 44 -74.3375 45 -74.3297
46 -74.3545 47 -74.3775 48 -74.3557 49 -73.8485 50 -73.8659
51 -73.8700 52 -73.8726 53 -74.1901 54 -73.8244 55 -73.8579
56 -73.8701 57 -73.8762 58 -73.8541 59 -73.8541 60 -73.8443
61 -73.8714 62 -73.8414 63 -73.8202 64 -73.8678 65 -40.0953
66 -39.7758 67 -39.4857 68 -40.6873 69 -76.8130 70 -77.0828
71 -76.9208 72 -75.9158 73 -95.1046
E-fermi : -0.1968 XC(G=0): -5.1162 alpha+bet : -5.3881
Fermi energy: -0.1968159269
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5016 1.00000
2 -21.4749 1.00000
3 -21.0001 1.00000
4 -20.5431 1.00000
5 -12.6610 1.00000
6 -9.7858 1.00000
7 -9.7635 1.00000
8 -9.3815 1.00000
9 -8.4405 1.00000
10 -7.9604 1.00000
11 -7.9455 1.00000
12 -7.9426 1.00000
13 -7.9375 1.00000
14 -7.9360 1.00000
15 -7.9332 1.00000
16 -7.6704 1.00000
17 -7.3097 1.00000
18 -7.2611 1.00000
19 -7.1027 1.00000
20 -7.0123 1.00000
21 -7.0082 1.00000
22 -6.9993 1.00000
23 -6.9323 1.00000
24 -6.8703 1.00000
25 -6.8680 1.00000
26 -6.8659 1.00000
27 -6.8605 1.00000
28 -6.8579 1.00000
29 -6.8544 1.00000
30 -6.8504 1.00000
31 -6.8421 1.00000
32 -6.5857 1.00000
33 -6.4053 1.00000
34 -6.4031 1.00000
35 -6.3824 1.00000
36 -6.1200 1.00000
37 -6.1177 1.00000
38 -6.1130 1.00000
39 -6.1077 1.00000
40 -6.1042 1.00000
41 -6.1031 1.00000
42 -6.1010 1.00000
43 -6.0992 1.00000
44 -6.0968 1.00000
45 -6.0911 1.00000
46 -6.0872 1.00000
47 -6.0842 1.00000
48 -6.0840 1.00000
49 -6.0789 1.00000
50 -6.0749 1.00000
51 -6.0137 1.00000
52 -6.0097 1.00000
53 -6.0050 1.00000
54 -5.9443 1.00000
55 -5.9386 1.00000
56 -5.9311 1.00000
57 -5.9302 1.00000
58 -5.9261 1.00000
59 -5.9131 1.00000
60 -5.7660 1.00000
61 -5.7603 1.00000
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spin component 2
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band No. band energies occupation
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337 -0.3516 1.00005
338 -0.3494 1.00007
339 -0.3448 1.00012
340 -0.3386 1.00023
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345 -0.0871 -0.00407
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351 -0.0237 -0.00001
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380 2.6734 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
-6.680 0.000 0.001 -0.012 0.000 -6.778 0.000 0.001
0.000 -6.560 -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 -6.563 0.000 -0.012 -0.001 -0.000
0.000 -0.011 0.001 0.000 -6.680 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
-6.680 0.000 0.001 -0.012 0.000 -6.778 0.000 0.001
0.000 -6.560 -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 -6.563 0.000 -0.012 -0.001 -0.000
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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) -37.78791
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 391635.55671391466.12101************ -255.41131 -156.77062 113.66806
Hartree401958.13817401793.76530************ -211.57333 -140.14449 81.63788
E(xc) -2991.24557 -2991.17459 -3009.46090 -0.14127 -0.11048 0.10035
Local ************************812370.60361 464.05313 303.37919 -189.47999
n-local 304.29367 299.88959 241.48174 0.79748 2.04343 2.49297
augment 3337.34488 3339.30250 3449.07036 -0.44114 -1.65920 -1.03351
Kinetic 9877.81389 9863.45553 10141.31398 2.60631 -5.66777 -6.35390
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76235 -39.70725 -26.90201 0.02828 0.01997 -0.01006
-------------------------------------------------------------------------------------
Total -68.16854 -68.15935 -5.45619 -0.08186 1.09005 1.02181
in kB -35.31520 -35.31043 -2.82662 -0.04241 0.56471 0.52936
external pressure = -24.48 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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-.161E+02 -.186E+02 -.233E+03 0.161E+02 0.184E+02 0.227E+03 -.175E-02 0.268E+00 0.645E+01 0.491E-05 -.248E-04 0.604E-04
0.366E+00 0.403E+02 -.318E+03 0.316E+01 -.457E+02 0.321E+03 -.349E+01 0.549E+01 -.245E+01 0.246E-04 -.250E-04 0.636E-04
-.632E+01 -.873E+02 -.350E+03 0.868E+01 0.943E+02 0.355E+03 -.228E+01 -.690E+01 -.427E+01 0.196E-04 -.164E-04 0.606E-04
-.141E+03 -.265E+03 -.176E+04 0.154E+03 0.298E+03 0.178E+04 -.129E+02 -.332E+02 -.172E+02 0.549E-05 -.147E-03 0.402E-03
0.166E+03 -.638E+02 -.186E+04 -.199E+03 0.554E+02 0.184E+04 0.326E+02 0.847E+01 0.198E+02 0.991E-04 -.142E-03 0.368E-03
-.203E+03 0.227E+03 -.175E+04 0.229E+03 -.251E+03 0.177E+04 -.254E+02 0.233E+02 -.224E+02 -.492E-04 0.107E-03 0.374E-03
0.265E+03 0.137E+03 -.173E+04 -.307E+03 -.151E+03 0.172E+04 0.415E+02 0.140E+02 0.109E+02 0.105E-03 -.230E-04 0.418E-03
-.658E+02 -.394E+01 -.190E+04 0.627E+02 0.479E+01 0.192E+04 0.315E+01 -.797E+00 -.179E+02 0.144E-04 -.293E-04 0.422E-03
-----------------------------------------------------------------------------------------------
-.333E+02 -.117E+02 0.214E+02 0.000E+00 0.441E-12 0.477E-11 0.333E+02 0.117E+02 -.213E+02 0.216E-03 -.278E-03 -.121E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96615 6.35064 0.03875 0.002296 0.001369 0.005249
9.58255 8.75308 0.03765 0.002070 0.000692 0.011468
8.19671 6.35318 0.05982 0.002935 -0.004020 0.004252
6.81089 8.75142 0.06069 -0.000956 0.003609 0.003050
12.35048 3.95011 0.03184 0.000145 -0.002254 -0.002965
10.96790 1.55028 0.04045 -0.000656 0.003815 0.008098
9.58322 3.95123 0.04509 0.001238 -0.001441 0.003008
2.65185 1.55054 0.02723 -0.000753 0.003733 0.005621
15.12661 8.75203 0.06196 0.000743 0.001988 0.000839
13.73898 6.35327 0.04457 -0.002124 -0.001700 0.004750
12.35208 8.75237 0.04524 0.001221 0.000068 0.006156
5.42624 6.35346 0.06087 -0.000565 -0.002211 -0.002252
8.19756 1.55049 0.04369 -0.000701 0.001916 0.009818
6.81328 3.95184 0.05431 -0.000206 0.001272 0.000052
5.42471 1.54961 0.04258 0.001646 0.003777 -0.003164
4.03877 3.95075 0.03796 -0.001609 0.000636 -0.003110
12.35093 7.14542 2.33667 -0.003133 -0.003196 0.011052
10.96287 4.74179 2.33915 -0.005852 -0.001560 0.003042
9.57992 7.15033 2.34245 -0.005029 -0.004203 0.014174
13.73570 4.74399 2.32458 0.010655 0.001290 0.021815
10.96576 9.54610 2.34118 -0.003619 -0.005704 0.008215
4.03537 2.34348 2.32722 -0.002640 -0.004851 0.009263
8.19703 9.54621 2.33663 -0.006307 -0.006013 0.012293
12.34710 2.33749 2.32863 -0.002950 -0.004057 0.005648
8.19035 4.74836 2.35541 -0.009931 -0.000860 0.015666
6.80383 7.14159 2.37223 -0.005929 -0.007808 0.020178
5.42121 4.74364 2.34791 -0.003246 0.010307 0.025470
15.12599 7.14172 2.36036 0.003555 -0.011741 0.014655
9.58082 2.33991 2.34204 -0.002159 -0.001555 0.010709
13.73569 9.54305 2.34636 -0.002406 -0.001139 0.009011
6.80883 2.34311 2.34136 -0.002526 -0.006269 0.005688
16.50996 9.53189 2.36043 -0.002560 -0.002991 0.007016
5.42293 3.12688 4.59224 -0.006646 0.002887 -0.015297
4.02990 5.52917 4.60164 0.001524 -0.003732 -0.017031
2.62991 3.12868 4.57298 0.020888 0.004288 -0.013316
12.34002 5.52963 4.58546 0.005236 -0.005675 -0.021126
6.81259 0.73887 4.60277 -0.005299 -0.011913 -0.025048
10.96233 7.93490 4.59958 -0.004993 -0.011883 -0.022040
4.03054 0.73635 4.59456 -0.009729 -0.012222 -0.026986
13.73314 7.94061 4.60388 -0.006735 -0.011681 -0.021016
9.57387 5.53241 4.60743 -0.008250 -0.014888 -0.022031
8.20071 3.13621 4.60523 -0.012994 -0.003996 -0.020227
6.79534 5.53349 4.63698 -0.004510 -0.001134 -0.014070
10.95627 3.13090 4.60785 -0.009522 -0.003246 -0.025944
8.19229 7.93822 4.61188 -0.006995 -0.007696 -0.024167
1.25459 0.72860 4.60093 -0.003593 -0.012682 -0.021375
5.41897 7.91264 4.65940 -0.001351 -0.002816 -0.027288
9.58220 0.73219 4.60641 -0.007105 -0.004704 -0.022872
6.81075 3.89214 6.89821 -0.008170 0.002798 0.030020
5.41497 1.51168 6.89637 -0.005000 0.000665 -0.004787
4.00811 3.88711 6.84586 0.008089 -0.000625 0.042502
8.19161 1.52059 6.91575 -0.015168 -0.004741 0.002710
5.40906 6.30158 6.95574 -0.026276 -0.007511 0.108818
15.10652 8.73714 6.90972 -0.008737 -0.001867 0.003938
13.70114 6.32444 6.86356 -0.002696 -0.008691 0.031691
12.34017 8.72909 6.89995 -0.005400 -0.014585 0.000590
2.63630 1.51590 6.89321 0.004771 -0.001210 -0.003349
12.33420 3.92163 6.89551 0.001700 -0.012644 -0.005250
10.95803 1.52544 6.91242 -0.006861 -0.009677 -0.005783
9.57373 3.92260 6.93530 -0.005120 -0.018057 -0.014622
9.57163 8.72323 6.90183 -0.008759 -0.014168 0.000309
8.20147 6.32059 6.91452 -0.001103 -0.012884 0.036157
6.80952 8.73153 6.91821 0.004718 -0.002997 -0.000977
10.95264 6.32561 6.90356 -0.000829 -0.018945 -0.008528
8.73473 3.16836 9.23943 -0.087439 0.045216 0.096976
8.30461 5.66036 9.05497 -0.030660 -0.005839 0.201640
5.59754 5.16919 9.49722 0.038977 0.097938 0.053496
5.34444 6.73066 9.62696 0.086233 0.180720 0.076442
8.32550 5.73468 10.07424 0.040494 -0.011253 0.148803
5.06117 5.94574 9.12789 -0.043158 0.020646 -0.054907
8.80017 3.26645 10.23858 0.160950 -0.108789 -0.010308
6.46448 4.10284 10.35308 -0.045319 -0.013092 -0.004216
7.83150 4.39761 10.85110 0.054188 0.059785 -0.626294
-----------------------------------------------------------------------------------
total drift: 0.000030 -0.000537 -0.003359
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7596782894 eV
energy without entropy= -455.7594462180 energy(sigma->0) = -455.75960093
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.195 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 0.365 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 7.794
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 2.050
67 1.116 0.708 0.332 2.156
68 1.177 0.625 0.353 2.155
69 0.151 0.633 0.000 0.783
70 0.147 0.641 0.000 0.787
71 0.150 0.635 0.000 0.785
72 0.152 0.630 0.000 0.782
73 0.518 0.671 0.100 1.289
--------------------------------------------------
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): 5231.582
User time (sec): 4181.981
System time (sec): 1049.601
Elapsed time (sec): 5242.533
Maximum memory used (kb): 220412.
Average memory used (kb): N/A
Minor page faults: 190423
Major page faults: 0
Voluntary context switches: 2569