./iterations/neb0_image05_iter9_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 2024.09.17 17:35:39
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 0.002- 3 2.77 10 2.77 7 2.77 11 2.77 5 2.77 2 2.77 19 2.78 17 2.78
18 2.78
2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.78 19 2.78
21 2.78
3 0.408 0.661 0.002- 1 2.77 2 2.77 14 2.77 12 2.77 7 2.77 4 2.77 19 2.78 25 2.78
26 2.79
4 0.158 0.911 0.002- 8 2.77 2 2.77 6 2.77 12 2.77 9 2.77 3 2.77 23 2.78 32 2.78
26 2.79
5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 24 2.78 18 2.78
20 2.78
6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 4 2.77 9 2.77 24 2.78 29 2.78
32 2.79
7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.78 29 2.78
25 2.79
8 0.158 0.161 0.002- 4 2.77 16 2.77 6 2.77 5 2.77 2 2.77 15 2.77 24 2.78 23 2.78
22 2.79
9 0.908 0.911 0.002- 13 2.77 6 2.77 11 2.77 12 2.77 4 2.77 10 2.77 30 2.78 32 2.78
28 2.79
10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 16 2.77 9 2.77 12 2.77 17 2.78 20 2.78
28 2.78
11 0.658 0.911 0.002- 2 2.77 15 2.77 1 2.77 10 2.77 9 2.77 13 2.77 30 2.78 17 2.78
21 2.78
12 0.158 0.661 0.002- 3 2.77 9 2.77 4 2.77 14 2.77 10 2.77 16 2.77 28 2.78 26 2.78
27 2.79
13 0.658 0.161 0.002- 9 2.77 14 2.77 6 2.77 7 2.77 11 2.77 15 2.77 29 2.78 30 2.78
31 2.78
14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.78 25 2.78
27 2.79
15 0.408 0.161 0.002- 2 2.77 16 2.77 11 2.77 8 2.77 14 2.77 13 2.77 22 2.78 31 2.78
21 2.78
16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 10 2.77 12 2.77 14 2.77 20 2.78 22 2.78
27 2.79
17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.77 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77
28 2.77 10 2.78 11 2.78 1 2.78
18 0.741 0.494 0.081- 36 2.75 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 19 2.77 20 2.77
25 2.77 7 2.78 5 2.78 1 2.78
19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 41 2.77 21 2.77 17 2.77 25 2.77 26 2.77
18 2.77 3 2.78 2 2.78 1 2.78
20 0.991 0.494 0.081- 36 2.76 35 2.76 28 2.77 27 2.77 22 2.77 17 2.77 34 2.77 24 2.77
18 2.77 16 2.78 10 2.78 5 2.78
21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 30 2.77 22 2.77 17 2.77
31 2.77 11 2.78 15 2.78 2 2.78
22 0.241 0.244 0.081- 35 2.76 39 2.76 31 2.77 27 2.77 20 2.77 21 2.77 24 2.77 23 2.77
33 2.77 15 2.78 16 2.78 8 2.79
23 0.241 0.994 0.081- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77
26 2.77 4 2.78 2 2.78 8 2.78
24 0.991 0.244 0.081- 35 2.76 44 2.76 46 2.76 23 2.77 18 2.77 22 2.77 29 2.77 20 2.77
32 2.77 8 2.78 6 2.78 5 2.78
25 0.491 0.494 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.77
43 2.78 14 2.78 3 2.78 7 2.79
26 0.241 0.744 0.081- 45 2.76 27 2.77 28 2.77 25 2.77 32 2.77 47 2.77 19 2.77 23 2.77
43 2.78 12 2.78 3 2.79 4 2.79
27 0.241 0.494 0.081- 34 2.77 26 2.77 28 2.77 20 2.77 25 2.77 22 2.77 31 2.77 33 2.77
43 2.77 16 2.79 14 2.79 12 2.79
28 0.991 0.744 0.081- 40 2.76 27 2.77 26 2.77 20 2.77 47 2.77 32 2.77 17 2.77 30 2.77
34 2.77 12 2.78 10 2.78 9 2.79
29 0.741 0.244 0.081- 44 2.76 48 2.76 42 2.77 18 2.77 31 2.77 30 2.77 24 2.77 25 2.77
32 2.77 13 2.78 7 2.78 6 2.78
30 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77
28 2.77 11 2.78 9 2.78 13 2.78
31 0.491 0.244 0.081- 42 2.76 37 2.77 33 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77
30 2.77 15 2.78 14 2.78 13 2.78
32 0.991 0.994 0.081- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 24 2.77 29 2.77
9 2.78 4 2.78 47 2.78 6 2.79
33 0.325 0.327 0.159- 42 2.77 43 2.77 31 2.77 37 2.77 34 2.77 22 2.77 27 2.77 39 2.78
35 2.78 51 2.79 49 2.80 50 2.80
34 0.075 0.577 0.159- 47 2.76 43 2.76 27 2.77 33 2.77 20 2.77 28 2.77 35 2.77 40 2.77
36 2.78 55 2.79 51 2.80 53 2.81
35 0.075 0.327 0.158- 24 2.76 22 2.76 20 2.76 36 2.77 39 2.77 44 2.77 46 2.77 34 2.77
33 2.78 51 2.78 58 2.81 57 2.81
36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.77 35 2.77 44 2.77 41 2.77 38 2.77 40 2.78
34 2.78 55 2.78 64 2.81 58 2.81
37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.77 40 2.77 33 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 40 2.77 41 2.77 36 2.77 39 2.77
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 22 2.76 35 2.77 45 2.77 46 2.77 38 2.77 37 2.78
33 2.78 50 2.80 57 2.80 61 2.81
40 0.824 0.827 0.158- 17 2.76 28 2.76 30 2.76 37 2.77 38 2.77 47 2.77 34 2.77 48 2.78
36 2.78 54 2.79 55 2.80 56 2.81
41 0.575 0.576 0.158- 25 2.76 18 2.76 42 2.76 44 2.77 19 2.77 36 2.77 38 2.77 45 2.77
43 2.78 62 2.80 64 2.80 60 2.83
42 0.574 0.327 0.159- 41 2.76 31 2.76 33 2.77 25 2.77 29 2.77 44 2.77 43 2.77 37 2.77
48 2.77 49 2.80 60 2.82 52 2.82
43 0.324 0.577 0.159- 47 2.76 34 2.76 33 2.77 42 2.77 45 2.77 27 2.77 41 2.78 25 2.78
26 2.78 62 2.80 49 2.82 53 2.82
44 0.825 0.326 0.158- 29 2.76 24 2.76 48 2.76 46 2.77 36 2.77 18 2.77 41 2.77 42 2.77
35 2.77 58 2.80 59 2.81 60 2.81
45 0.325 0.827 0.158- 26 2.76 19 2.76 23 2.77 47 2.77 38 2.77 39 2.77 43 2.77 46 2.77
41 2.77 63 2.80 61 2.80 62 2.81
46 0.074 0.077 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 45 2.77 39 2.77 35 2.77
47 2.78 57 2.80 63 2.80 59 2.81
47 0.075 0.826 0.159- 43 2.76 34 2.76 28 2.77 26 2.77 45 2.77 40 2.77 46 2.78 48 2.78
32 2.78 54 2.79 63 2.80 53 2.82
48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 44 2.76 46 2.77 37 2.77 42 2.77 40 2.78
47 2.78 54 2.80 59 2.81 52 2.81
49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.78 62 2.79 42 2.80 51 2.80 53 2.80 33 2.80
43 2.82
50 0.409 0.158 0.238- 56 2.76 61 2.76 51 2.77 57 2.77 52 2.77 49 2.78 39 2.80 37 2.80
33 2.80
51 0.158 0.407 0.237- 57 2.75 58 2.76 50 2.77 35 2.78 33 2.79 53 2.79 55 2.80 49 2.80
34 2.80
52 0.659 0.159 0.238- 54 2.75 49 2.75 56 2.77 59 2.77 50 2.77 60 2.78 37 2.80 48 2.81
42 2.82
53 0.157 0.659 0.239- 68 2.52 67 2.77 54 2.78 55 2.79 63 2.79 51 2.79 49 2.80 62 2.81
34 2.81 43 2.82 47 2.82
54 0.906 0.911 0.237- 52 2.75 59 2.76 56 2.77 53 2.78 55 2.79 40 2.79 47 2.79 63 2.79
48 2.80
55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.78 53 2.79 54 2.79 34 2.79 40 2.80
51 2.80
56 0.658 0.909 0.238- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.158 0.159 0.238- 63 2.75 51 2.75 59 2.77 61 2.77 50 2.77 58 2.77 39 2.80 46 2.80
35 2.81
58 0.908 0.409 0.238- 60 2.76 51 2.76 59 2.77 55 2.77 64 2.77 57 2.77 44 2.80 35 2.81
36 2.81
59 0.909 0.159 0.238- 54 2.76 58 2.77 60 2.77 63 2.77 57 2.77 52 2.77 46 2.81 48 2.81
44 2.81
60 0.659 0.409 0.238- 65 2.50 58 2.76 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81
42 2.82 41 2.83
61 0.408 0.909 0.238- 62 2.76 63 2.76 50 2.76 56 2.77 57 2.77 64 2.77 38 2.80 45 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.26 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 41 2.80 43 2.80
53 2.81 45 2.81
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 62 2.78 53 2.79 54 2.79 47 2.80 45 2.80
46 2.80
64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.625 0.337 0.317- 71 1.06 66 2.42 60 2.50
66 0.462 0.584 0.311- 69 1.04 62 2.26 65 2.42
67 0.245 0.538 0.325- 70 1.04 72 1.42 68 1.52 53 2.77
68 0.148 0.695 0.325- 70 0.95 67 1.52 53 2.52
69 0.461 0.583 0.347- 66 1.04
70 0.147 0.614 0.314- 68 0.95 67 1.04
71 0.632 0.346 0.353- 65 1.06
72 0.367 0.443 0.350- 67 1.42
73 0.477 0.453 0.371-
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)
0.657818070 0.660698100 0.002446890
0.407811750 0.910736220 0.002445890
0.407855000 0.660706060 0.002487340
0.157824500 0.910750690 0.002485760
0.907791650 0.410673030 0.002444850
0.907801700 0.160755490 0.002432140
0.657888900 0.410683430 0.002449590
0.157793770 0.160704370 0.002428340
0.907791450 0.910746740 0.002483180
0.907778200 0.660699560 0.002478790
0.657791790 0.910700760 0.002477150
0.157824720 0.660717750 0.002456600
0.657849330 0.160705280 0.002447360
0.407870400 0.410678370 0.002489850
0.407808500 0.160687930 0.002481470
0.157809530 0.410652670 0.002479910
0.741151800 0.744019510 0.080834690
0.741181860 0.493965230 0.080833150
0.491076730 0.744131340 0.080813820
0.991305760 0.494057570 0.080841980
0.491150560 0.993983300 0.080851330
0.241255790 0.244052410 0.080855640
0.241210720 0.993997990 0.080792130
0.991223540 0.243975540 0.080798260
0.490903640 0.494099450 0.080914450
0.241114580 0.743793180 0.080947840
0.241095110 0.494080840 0.080964250
0.991371410 0.743810350 0.080920680
0.741111990 0.244028140 0.080845220
0.741146810 0.993928760 0.080834320
0.491026710 0.244049220 0.080864270
0.991307440 0.993736070 0.080890830
0.325097220 0.326857570 0.158797600
0.075039290 0.576751420 0.158824170
0.074716700 0.326676710 0.158247810
0.824786240 0.576118920 0.158213290
0.574857790 0.076802270 0.158358130
0.574685470 0.826363370 0.158360160
0.324555310 0.076667020 0.158297100
0.824492810 0.826780790 0.158326480
0.574815830 0.576213430 0.158362080
0.574432390 0.327138570 0.158509140
0.324158720 0.576827280 0.159167140
0.824718400 0.326362070 0.158421090
0.324654860 0.826599870 0.158333520
0.074377530 0.076646850 0.158239860
0.075289280 0.825550400 0.158989060
0.824693980 0.077015280 0.158194210
0.410647870 0.407281270 0.238228540
0.408802100 0.157901090 0.237551980
0.158158610 0.406955110 0.237310060
0.658678560 0.158525290 0.237787250
0.157213160 0.659374700 0.238869370
0.906411720 0.910854230 0.237303540
0.905762730 0.659553950 0.237087430
0.657724250 0.909201410 0.237620590
0.158410600 0.158513290 0.237535520
0.908062610 0.408646500 0.237569470
0.908544740 0.158991280 0.237742810
0.659250280 0.408530570 0.238334180
0.408494390 0.908834750 0.237636070
0.410199300 0.659447860 0.237795490
0.158810010 0.910155940 0.237540950
0.658385870 0.658887950 0.237734980
0.624982940 0.337430890 0.316639900
0.461855830 0.584407740 0.311408390
0.245494080 0.537822300 0.324696860
0.148267500 0.695021160 0.324806720
0.460605040 0.582995900 0.347195050
0.146679610 0.614257270 0.314433190
0.632178430 0.346234230 0.352813440
0.366607020 0.443420640 0.349843240
0.476821430 0.452696910 0.371437530
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)
0.65781807 0.66069810 0.00244689
0.40781175 0.91073622 0.00244589
0.40785500 0.66070606 0.00248734
0.15782450 0.91075069 0.00248576
0.90779165 0.41067303 0.00244485
0.90780170 0.16075549 0.00243214
0.65788890 0.41068343 0.00244959
0.15779377 0.16070437 0.00242834
0.90779145 0.91074674 0.00248318
0.90777820 0.66069956 0.00247879
0.65779179 0.91070076 0.00247715
0.15782472 0.66071775 0.00245660
0.65784933 0.16070528 0.00244736
0.40787040 0.41067837 0.00248985
0.40780850 0.16068793 0.00248147
0.15780953 0.41065267 0.00247991
0.74115180 0.74401951 0.08083469
0.74118186 0.49396523 0.08083315
0.49107673 0.74413134 0.08081382
0.99130576 0.49405757 0.08084198
0.49115056 0.99398330 0.08085133
0.24125579 0.24405241 0.08085564
0.24121072 0.99399799 0.08079213
0.99122354 0.24397554 0.08079826
0.49090364 0.49409945 0.08091445
0.24111458 0.74379318 0.08094784
0.24109511 0.49408084 0.08096425
0.99137141 0.74381035 0.08092068
0.74111199 0.24402814 0.08084522
0.74114681 0.99392876 0.08083432
0.49102671 0.24404922 0.08086427
0.99130744 0.99373607 0.08089083
0.32509722 0.32685757 0.15879760
0.07503929 0.57675142 0.15882417
0.07471670 0.32667671 0.15824781
0.82478624 0.57611892 0.15821329
0.57485779 0.07680227 0.15835813
0.57468547 0.82636337 0.15836016
0.32455531 0.07666702 0.15829710
0.82449281 0.82678079 0.15832648
0.57481583 0.57621343 0.15836208
0.57443239 0.32713857 0.15850914
0.32415872 0.57682728 0.15916714
0.82471840 0.32636207 0.15842109
0.32465486 0.82659987 0.15833352
0.07437753 0.07664685 0.15823986
0.07528928 0.82555040 0.15898906
0.82469398 0.07701528 0.15819421
0.41064787 0.40728127 0.23822854
0.40880210 0.15790109 0.23755198
0.15815861 0.40695511 0.23731006
0.65867856 0.15852529 0.23778725
0.15721316 0.65937470 0.23886937
0.90641172 0.91085423 0.23730354
0.90576273 0.65955395 0.23708743
0.65772425 0.90920141 0.23762059
0.15841060 0.15851329 0.23753552
0.90806261 0.40864650 0.23756947
0.90854474 0.15899128 0.23774281
0.65925028 0.40853057 0.23833418
0.40849439 0.90883475 0.23763607
0.41019930 0.65944786 0.23779549
0.15881001 0.91015594 0.23754095
0.65838587 0.65888795 0.23773498
0.62498294 0.33743089 0.31663990
0.46185583 0.58440774 0.31140839
0.24549408 0.53782230 0.32469686
0.14826750 0.69502116 0.32480672
0.46060504 0.58299590 0.34719505
0.14667961 0.61425727 0.31443319
0.63217843 0.34623423 0.35281344
0.36660702 0.44342064 0.34984324
0.47682143 0.45269691 0.37143753
position of ions in cartesian coordinates (Angst):
10.95570806 6.34371656 0.07108806
9.56998687 8.74446656 0.07105901
8.18443703 6.34379299 0.07226323
6.79848385 8.74460549 0.07221733
12.34113860 3.94309186 0.07102879
10.95584498 1.54349962 0.07065954
9.57054986 3.94319172 0.07116650
2.64029991 1.54300879 0.07054914
15.11326931 8.74456757 0.07214237
13.72699871 6.34373058 0.07201483
12.34129360 8.74412609 0.07196719
5.41244154 6.34390523 0.07137016
8.18437012 1.54301752 0.07110171
6.79859212 3.94314313 0.07233615
5.41209668 1.54285094 0.07209269
4.02605020 3.94289637 0.07204737
12.34150861 7.14373007 2.34844282
10.95567883 4.74282491 2.34839808
9.56957165 7.14480381 2.34783650
13.72928896 4.74371152 2.34865461
10.95543170 9.54376639 2.34892625
4.02767042 2.34327799 2.34905147
8.18445553 9.54390744 2.34720635
12.34206051 2.34253992 2.34738444
8.18161368 4.74411363 2.35076004
6.79639213 7.14155696 2.35173010
5.41190874 4.74393495 2.35220685
15.11450853 7.14172182 2.35094104
9.56939076 2.34304496 2.34874874
13.72681238 9.54324272 2.34843207
6.79683754 2.34324736 2.34930219
16.49924969 9.54139260 2.35007382
5.41623798 3.13833471 4.61345350
4.02914485 5.53769949 4.61422542
2.63929202 3.13659818 4.59748078
12.33800685 5.53162652 4.59647789
6.79913933 0.73741976 4.60068584
10.95238229 7.93435760 4.60074481
4.02331142 0.73612115 4.59891277
13.72428482 7.93836548 4.59976633
9.56713423 5.53253396 4.60080059
8.18214938 3.14103274 4.60507304
6.79152718 5.53842787 4.62418953
10.95274045 3.13357715 4.60251498
8.18162935 7.93662837 4.59997086
1.24950399 0.73592749 4.59724981
5.41112083 7.92655184 4.61901588
9.57022858 0.73946498 4.59592357
6.81055399 3.91052576 6.92111400
5.40766391 1.51609299 6.90145830
4.00942318 3.90739412 6.89442994
8.18147905 1.52208627 6.90829346
5.39821610 6.33100989 6.93973165
15.09856825 8.74559963 6.89424051
13.69830277 6.33273096 6.88796200
12.33223322 8.72973002 6.90345158
2.63499250 1.52197105 6.90098009
12.33290874 3.92363406 6.90196642
10.95430318 1.52656049 6.90700237
9.57370908 3.92252095 6.92418309
9.56701453 8.72620952 6.90390131
8.20345328 6.33171233 6.90853285
6.80611314 8.73889498 6.90113785
10.95196873 6.32633634 6.90677489
8.79965314 3.23985482 9.19915323
8.36018293 5.61121193 9.04716524
5.70315821 5.16392015 9.43322736
5.49664080 6.67327065 9.43641906
8.33848909 5.59765609 10.08685408
5.03132555 5.89781326 9.13504298
8.92822967 3.32438041 10.25008187
6.52261431 4.25751922 10.16379039
7.79597280 4.34658566 10.79115663
--------------------------------------------------------------------------------------------------------
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 4532 (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) : 0.4244685E+04 (-0.2540131E+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 267,
dipolmoment 0.000000 0.000000 -0.000128 electrons x Angstroem
Tr[quadrupol] -14261.550930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008994 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64338900
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408412.47503947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.53435872
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00058577
eigenvalues EBANDS = 2475.49870210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4244.68531444 eV
energy without entropy = 4244.68590021 energy(sigma->0) = 4244.68550970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4347122E+04 (-0.3944262E+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 267,
dipolmoment 0.000000 0.000000 -0.000128 electrons x Angstroem
Tr[quadrupol] -14261.550930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008994 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64338900
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408412.47503947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.53435872
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00051011
eigenvalues EBANDS = -1871.62296586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.43627787 eV
energy without entropy = -102.43576776 energy(sigma->0) = -102.43610783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3238507E+03 (-0.3032818E+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 267,
dipolmoment 0.000000 0.000000 -0.000128 electrons x Angstroem
Tr[quadrupol] -14261.550930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008994 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64338900
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408412.47503947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.53435872
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01077327
eigenvalues EBANDS = -2195.48493663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.28696525 eV
energy without entropy = -426.29773852 energy(sigma->0) = -426.29055634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8483499E+01 (-0.8386929E+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 267,
dipolmoment 0.000000 0.000000 -0.000128 electrons x Angstroem
Tr[quadrupol] -14261.550930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008994 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64338900
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408412.47503947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.53435872
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01499589
eigenvalues EBANDS = -2203.97265840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.77046440 eV
energy without entropy = -434.78546029 energy(sigma->0) = -434.77546303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11760
total energy-change (2. order) :-0.3061635E+00 (-0.3050786E+00)
number of electron 674.0000007 magnetization 69.7969839
augmentation part 188.6833849 magnetization 54.5365015
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000128 electrons x Angstroem
Tr[quadrupol] -14261.550930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10212E+02 rms(broyden)= 0.10212E+02
rms(prec ) = 0.10278E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64338900
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408412.47503947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.53435872
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01521483
eigenvalues EBANDS = -2204.27904088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07662794 eV
energy without entropy = -435.09184277 energy(sigma->0) = -435.08169955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9718
total energy-change (2. order) : 0.5567989E+02 (-0.1129160E+02)
number of electron 674.0000007 magnetization 66.4299736
augmentation part 198.6000908 magnetization 48.4257358
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.157398 electrons x Angstroem
Tr[quadrupol] -14253.069668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000725 eV
added-field ion interaction 8.747050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69396E+01 rms(broyden)= 0.69394E+01
rms(prec ) = 0.71788E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0615
1.0615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.39870827
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407681.56354200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.67014687
PAW double counting = 52297.36938994 -50588.99160435
entropy T*S EENTRO = 0.00265473
eigenvalues EBANDS = -2804.91505989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.39674028 eV
energy without entropy = -379.39939500 energy(sigma->0) = -379.39762518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10336
total energy-change (2. order) :-0.2003720E+03 (-0.2315968E+02)
number of electron 674.0000008 magnetization 64.2276531
augmentation part 190.6632738 magnetization 47.2408241
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -3.529777 electrons x Angstroem
Tr[quadrupol] -14267.136917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.364500 eV
added-field ion interaction -143.502041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10729E+02 rms(broyden)= 0.10728E+02
rms(prec ) = 0.13176E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8298
1.3619 0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1209.78584245
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408447.67903381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.24608802
PAW double counting = 57693.91782528 -56031.39579873
entropy T*S EENTRO = 0.00824573
eigenvalues EBANDS = -2028.28444747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -579.76871238 eV
energy without entropy = -579.77695812 energy(sigma->0) = -579.77146096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10302
total energy-change (2. order) : 0.6001046E+02 (-0.1103275E+02)
number of electron 674.0000007 magnetization 62.5159176
augmentation part 197.9891742 magnetization 48.1067421
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 3.412557 electrons x Angstroem
Tr[quadrupol] -14274.084472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.340693 eV
added-field ion interaction 148.918310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89035E+01 rms(broyden)= 0.89025E+01
rms(prec ) = 0.11006E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7501
1.6339 0.4329 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1502.22999993
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408081.43476743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.39444814
PAW double counting = 60431.72238501 -58799.82081446
entropy T*S EENTRO = 0.00188462
eigenvalues EBANDS = -2598.48395665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -519.75825470 eV
energy without entropy = -519.76013931 energy(sigma->0) = -519.75888290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10214
total energy-change (2. order) : 0.1234763E+03 (-0.4933009E+01)
number of electron 674.0000008 magnetization 60.0620886
augmentation part 201.7165211 magnetization 46.9853436
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.866461 electrons x Angstroem
Tr[quadrupol] -14256.688185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021963 eV
added-field ion interaction -27.470141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43008E+01 rms(broyden)= 0.42997E+01
rms(prec ) = 0.57503E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7897
1.9294 0.6991 0.3904 0.1400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.16027846
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407727.48730106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.22421750
PAW double counting = 61978.45750656 -60363.16844646
entropy T*S EENTRO = -0.00936842
eigenvalues EBANDS = -2638.09142525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.28197251 eV
energy without entropy = -396.27260409 energy(sigma->0) = -396.27884970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10452
total energy-change (2. order) :-0.2545004E+02 (-0.4387918E+01)
number of electron 674.0000007 magnetization 58.5664139
augmentation part 199.7847455 magnetization 44.2630117
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.428257 electrons x Angstroem
Tr[quadrupol] -14271.040794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.059678 eV
added-field ion interaction 58.065379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56743E+01 rms(broyden)= 0.56741E+01
rms(prec ) = 0.73672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7320
2.0939 0.7738 0.3309 0.3309 0.1306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.65808422
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408049.81462989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.39196275
PAW double counting = 62524.89747991 -60907.37250854
entropy T*S EENTRO = -0.01014591
eigenvalues EBANDS = -2428.11482315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.73201444 eV
energy without entropy = -421.72186853 energy(sigma->0) = -421.72863247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9653
total energy-change (2. order) : 0.4432047E+02 (-0.1106687E+01)
number of electron 674.0000007 magnetization 57.7163862
augmentation part 200.7624603 magnetization 43.3084943
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.075757 electrons x Angstroem
Tr[quadrupol] -14266.897782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction -1.271640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26185E+01 rms(broyden)= 0.26183E+01
rms(prec ) = 0.29506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6880
1.8558 0.7882 0.7882 0.2824 0.2824 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.38057561
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408027.93391352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.45221189
PAW double counting = 62964.45474811 -61350.87485688
entropy T*S EENTRO = 0.00357544
eigenvalues EBANDS = -2344.52645489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.41154808 eV
energy without entropy = -377.41512353 energy(sigma->0) = -377.41273990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10212
total energy-change (2. order) : 0.2311500E+01 (-0.6107372E+00)
number of electron 674.0000007 magnetization 56.6267170
augmentation part 201.0338464 magnetization 40.5353649
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.119396 electrons x Angstroem
Tr[quadrupol] -14264.538573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction -0.489482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21715E+01 rms(broyden)= 0.21714E+01
rms(prec ) = 0.26183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6467
1.9495 0.7174 0.7174 0.4647 0.2737 0.2737 0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16248420
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407964.52047347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.32568480
PAW double counting = 62457.44080459 -60836.40983047
entropy T*S EENTRO = -0.00019257
eigenvalues EBANDS = -2415.73109099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.10004775 eV
energy without entropy = -375.09985518 energy(sigma->0) = -375.09998356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10235
total energy-change (2. order) :-0.2620850E+01 (-0.2309816E+00)
number of electron 674.0000008 magnetization 55.0061261
augmentation part 201.0086306 magnetization 39.5332590
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.057922 electrons x Angstroem
Tr[quadrupol] -14263.640532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction 0.626629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15393E+01 rms(broyden)= 0.15392E+01
rms(prec ) = 0.16868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6471
2.0662 0.7493 0.7493 0.6860 0.2851 0.2851 0.1305 0.2254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.27891428
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407951.21307770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.67263661
PAW double counting = 62597.58898708 -60977.22555369
entropy T*S EENTRO = -0.00745710
eigenvalues EBANDS = -2428.44791298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.72089734 eV
energy without entropy = -377.71344024 energy(sigma->0) = -377.71841164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.2082337E+01 (-0.1182451E+00)
number of electron 674.0000008 magnetization 52.1527581
augmentation part 200.9289476 magnetization 35.7452653
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.058978 electrons x Angstroem
Tr[quadrupol] -14263.792580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction -0.989993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11163E+01 rms(broyden)= 0.11162E+01
rms(prec ) = 0.12306E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6572
2.1147 0.8524 0.8524 0.5968 0.5968 0.2785 0.2785 0.1305 0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.66228856
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407964.43151436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39216067
PAW double counting = 62868.82322115 -61250.90164441
entropy T*S EENTRO = -0.00699213
eigenvalues EBANDS = -2410.97331982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.80323418 eV
energy without entropy = -379.79624205 energy(sigma->0) = -379.80090347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10511
total energy-change (2. order) :-0.5702066E+01 (-0.1302751E+00)
number of electron 674.0000008 magnetization 49.7862537
augmentation part 200.7221742 magnetization 33.7669198
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.071981 electrons x Angstroem
Tr[quadrupol] -14264.528836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction -0.993489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12983E+01 rms(broyden)= 0.12982E+01
rms(prec ) = 0.15771E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6928
2.0714 1.0204 1.0204 0.6910 0.6910 0.5429 0.2777 0.2777 0.1304 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.65874278
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408004.23854559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.65854804
PAW double counting = 62919.56202845 -61301.44041057
entropy T*S EENTRO = -0.00813493
eigenvalues EBANDS = -2374.33009496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.50530061 eV
energy without entropy = -385.49716568 energy(sigma->0) = -385.50258897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10657
total energy-change (2. order) :-0.2263918E+01 (-0.1239008E+00)
number of electron 674.0000008 magnetization 47.2046217
augmentation part 200.3953400 magnetization 31.7561829
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.006828 electrons x Angstroem
Tr[quadrupol] -14265.536159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.053499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97091E+00 rms(broyden)= 0.97089E+00
rms(prec ) = 0.11281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7132
1.8985 1.8985 0.7830 0.7830 0.6691 0.6691 0.2803 0.2803 0.1304 0.2477
0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70588061
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408042.39875957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45774688
PAW double counting = 62840.83197182 -61221.13109468
entropy T*S EENTRO = -0.00621082
eigenvalues EBANDS = -2339.86131913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.76921874 eV
energy without entropy = -387.76300792 energy(sigma->0) = -387.76714847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10608
total energy-change (2. order) :-0.3793359E+01 (-0.8636194E-01)
number of electron 674.0000008 magnetization 45.1949997
augmentation part 200.2587130 magnetization 30.4707113
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.037040 electrons x Angstroem
Tr[quadrupol] -14266.199186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -0.041338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67619E+00 rms(broyden)= 0.67617E+00
rms(prec ) = 0.74075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
2.0213 2.0213 0.7972 0.7972 0.6465 0.6465 0.4880 0.2799 0.2799 0.1304
0.2565 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61100480
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408063.76361964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.62863322
PAW double counting = 62772.09940210 -61151.37105650
entropy T*S EENTRO = -0.00301344
eigenvalues EBANDS = -2320.39649489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.56257819 eV
energy without entropy = -391.55956475 energy(sigma->0) = -391.56157371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10593
total energy-change (2. order) :-0.2897402E+01 (-0.5025330E-01)
number of electron 674.0000008 magnetization 40.8144506
augmentation part 200.2847127 magnetization 26.7007127
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.010068 electrons x Angstroem
Tr[quadrupol] -14266.349268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.379282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60911E+00 rms(broyden)= 0.60910E+00
rms(prec ) = 0.65942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7396
2.1499 2.1499 0.8701 0.8701 0.7126 0.7126 0.6770 0.3432 0.2781 0.2781
0.1304 0.2410 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.03166237
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408064.60465142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.50236250
PAW double counting = 62742.68968193 -61121.89151409
entropy T*S EENTRO = -0.01001951
eigenvalues EBANDS = -2320.81006817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.45998024 eV
energy without entropy = -394.44996072 energy(sigma->0) = -394.45664040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12072
total energy-change (2. order) :-0.5037148E+01 (-0.1689480E+00)
number of electron 674.0000008 magnetization 38.1557148
augmentation part 200.3660158 magnetization 25.9405532
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.030753 electrons x Angstroem
Tr[quadrupol] -14267.100540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 1.617255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59466E+00 rms(broyden)= 0.59464E+00
rms(prec ) = 0.61391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7357
2.1942 2.1942 0.9895 0.9895 0.7323 0.7323 0.5853 0.4842 0.1304 0.2791
0.2791 0.2009 0.2675 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.26961015
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408069.66488020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.01282723
PAW double counting = 62673.45926576 -61052.48338544
entropy T*S EENTRO = -0.01850245
eigenvalues EBANDS = -2318.70462930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.49712809 eV
energy without entropy = -399.47862563 energy(sigma->0) = -399.49096060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11323
total energy-change (2. order) :-0.2105564E+01 (-0.6388121E-01)
number of electron 674.0000008 magnetization 34.9588723
augmentation part 200.3389275 magnetization 23.7641141
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.023724 electrons x Angstroem
Tr[quadrupol] -14267.550393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 1.318409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51611E+00 rms(broyden)= 0.51610E+00
rms(prec ) = 0.52802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7726
2.3581 2.3581 1.2416 1.2416 0.7106 0.7106 0.6268 0.6268 0.1304 0.2794
0.2794 0.3522 0.2554 0.2019 0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.97077532
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408077.65866874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.62738577
PAW double counting = 62633.18561968 -61011.92595700
entropy T*S EENTRO = -0.01814320
eigenvalues EBANDS = -2311.41626963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.60269164 eV
energy without entropy = -401.58454844 energy(sigma->0) = -401.59664391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11784
total energy-change (2. order) :-0.2772143E+01 (-0.7942857E-01)
number of electron 674.0000008 magnetization 26.9162855
augmentation part 200.2269661 magnetization 16.7851009
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.021611 electrons x Angstroem
Tr[quadrupol] -14268.012640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -1.201006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49516E+00 rms(broyden)= 0.49515E+00
rms(prec ) = 0.51124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9641
5.2856 2.2861 1.3876 1.3876 0.6930 0.6930 0.8123 0.6134 0.6134 0.2791
0.2791 0.1304 0.3206 0.2452 0.2018 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.45136302
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408089.95194279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.63530071
PAW double counting = 62571.13844459 -60949.24001147
entropy T*S EENTRO = -0.01123036
eigenvalues EBANDS = -2298.02932459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.37483472 eV
energy without entropy = -404.36360436 energy(sigma->0) = -404.37109127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13903
total energy-change (2. order) :-0.4996728E+01 (-0.3227836E+00)
number of electron 674.0000008 magnetization 20.1499773
augmentation part 200.0650051 magnetization 12.8759723
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.153517 electrons x Angstroem
Tr[quadrupol] -14268.705178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000689 eV
added-field ion interaction -7.615292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64379E+00 rms(broyden)= 0.64378E+00
rms(prec ) = 0.70402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0803
7.6067 2.2729 1.4931 1.4931 0.8521 0.7046 0.7046 0.6423 0.6423 0.1304
0.2791 0.2791 0.3443 0.2804 0.2443 0.2013 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.03640138
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408100.68921718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.26101092
PAW double counting = 62387.53176795 -60764.05185300
entropy T*S EENTRO = -0.01673199
eigenvalues EBANDS = -2284.07550655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.37156230 eV
energy without entropy = -409.35483031 energy(sigma->0) = -409.36598497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13244
total energy-change (2. order) :-0.1285375E+01 (-0.1592311E+00)
number of electron 674.0000008 magnetization 18.2170807
augmentation part 199.9679235 magnetization 13.8644539
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.205376 electrons x Angstroem
Tr[quadrupol] -14269.464375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001234 eV
added-field ion interaction -8.349507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60729E+00 rms(broyden)= 0.60727E+00
rms(prec ) = 0.63431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0651
8.1096 2.2818 1.5542 1.5542 0.7075 0.7075 0.8043 0.6662 0.6662 0.3375
0.2790 0.2790 0.1304 0.2468 0.2468 0.1987 0.2014 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.30164244
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408102.98289832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.48052125
PAW double counting = 62280.24187140 -60656.14758290
entropy T*S EENTRO = -0.02716821
eigenvalues EBANDS = -2282.15588896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.65693714 eV
energy without entropy = -410.62976892 energy(sigma->0) = -410.64788106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10549
total energy-change (2. order) :-0.1022710E+01 (-0.1023926E-01)
number of electron 674.0000008 magnetization 17.9199042
augmentation part 199.9349659 magnetization 14.5476089
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.220139 electrons x Angstroem
Tr[quadrupol] -14269.682015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001418 eV
added-field ion interaction -8.292857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57711E+00 rms(broyden)= 0.57710E+00
rms(prec ) = 0.59818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0266
8.2370 2.2883 1.5676 1.5676 0.7081 0.7081 0.7985 0.6686 0.6686 0.3348
0.2791 0.2791 0.1304 0.2528 0.2439 0.2009 0.1932 0.1896 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.35810809
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408100.58262658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.40131290
PAW double counting = 62266.30124527 -60642.30921932
entropy T*S EENTRO = -0.02258867
eigenvalues EBANDS = -2284.45844532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.67964748 eV
energy without entropy = -411.65705881 energy(sigma->0) = -411.67211792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10857
total energy-change (2. order) :-0.6698176E+00 (-0.2107017E-02)
number of electron 674.0000008 magnetization 17.5291136
augmentation part 199.9375743 magnetization 14.2903431
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.220056 electrons x Angstroem
Tr[quadrupol] -14269.730748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001417 eV
added-field ion interaction -7.633172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57607E+00 rms(broyden)= 0.57607E+00
rms(prec ) = 0.59761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0203
8.4777 2.3066 1.5907 1.5907 0.7083 0.7083 0.8097 0.6592 0.6592 0.3896
0.3896 0.2791 0.2791 0.3365 0.1304 0.2691 0.2445 0.2009 0.1934 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.01779488
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408099.97056981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.72757882
PAW double counting = 62262.55316105 -60638.57041676
entropy T*S EENTRO = -0.02122962
eigenvalues EBANDS = -2285.71834983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.34946511 eV
energy without entropy = -412.32823549 energy(sigma->0) = -412.34238857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10522
total energy-change (2. order) :-0.1647314E+00 (-0.7260630E-03)
number of electron 674.0000008 magnetization 11.8599878
augmentation part 199.9363810 magnetization 8.7885711
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.224102 electrons x Angstroem
Tr[quadrupol] -14269.714452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001469 eV
added-field ion interaction -7.773526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57702E+00 rms(broyden)= 0.57702E+00
rms(prec ) = 0.59791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0962
9.7009 2.3536 1.6552 1.6552 0.8704 0.8704 0.8437 0.7018 0.7018 0.6315
0.6315 0.2791 0.2791 0.3594 0.1304 0.3050 0.2530 0.2428 0.2015 0.1949
0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.87738833
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408098.57107607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.55611322
PAW double counting = 62254.83350778 -60630.83942456
entropy T*S EENTRO = -0.01938083
eigenvalues EBANDS = -2286.98389055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.51419652 eV
energy without entropy = -412.49481569 energy(sigma->0) = -412.50773624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15505
total energy-change (2. order) :-0.2340693E+00 (-0.2691951E-01)
number of electron 674.0000008 magnetization 6.1360440
augmentation part 199.9667040 magnetization 4.4508392
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.249404 electrons x Angstroem
Tr[quadrupol] -14269.559344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001820 eV
added-field ion interaction -8.651187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52066E+00 rms(broyden)= 0.52066E+00
rms(prec ) = 0.55256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
13.0412 2.1201 1.9743 1.9743 1.0767 1.0767 0.8925 0.7054 0.7054 0.6315
0.6315 0.4588 0.3842 0.2791 0.2791 0.1304 0.3083 0.2487 0.2385 0.2014
0.1945 0.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.99937638
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408079.18480698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.27033610
PAW double counting = 62148.75244557 -60524.56071763
entropy T*S EENTRO = 0.00406712
eigenvalues EBANDS = -2305.66153256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.74826584 eV
energy without entropy = -412.75233297 energy(sigma->0) = -412.74962155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15112
total energy-change (2. order) :-0.3994463E+00 (-0.1548504E-01)
number of electron 674.0000008 magnetization 6.2471659
augmentation part 200.0244654 magnetization 5.5803335
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.190520 electrons x Angstroem
Tr[quadrupol] -14269.273084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001062 eV
added-field ion interaction -3.766458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46765E+00 rms(broyden)= 0.46765E+00
rms(prec ) = 0.56336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2493
13.4769 2.0878 2.0878 2.0103 1.0491 1.0491 0.8727 0.7104 0.7104 0.6857
0.6857 0.4688 0.4688 0.2791 0.2791 0.1304 0.3411 0.3024 0.2461 0.2383
0.2014 0.1945 0.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.88486354
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408052.92360645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.56252465
PAW double counting = 62178.66316824 -60555.69183643
entropy T*S EENTRO = 0.00308093
eigenvalues EBANDS = -2335.27847273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.14771210 eV
energy without entropy = -413.15079302 energy(sigma->0) = -413.14873907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13272
total energy-change (2. order) :-0.6233236E+00 (-0.5644252E-02)
number of electron 674.0000008 magnetization 5.7584379
augmentation part 200.0320116 magnetization 4.9942490
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.188262 electrons x Angstroem
Tr[quadrupol] -14268.816135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001037 eV
added-field ion interaction -4.283510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38808E+00 rms(broyden)= 0.38808E+00
rms(prec ) = 0.45274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
14.6928 2.2119 2.2119 1.9460 1.0273 1.0273 0.9024 0.9024 0.7094 0.7094
0.6898 0.5589 0.5589 0.3598 0.2791 0.2791 0.1304 0.3098 0.2456 0.2456
0.2257 0.2014 0.1946 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.36783644
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408040.09161027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.75929056
PAW double counting = 62252.02107822 -60629.90975975
entropy T*S EENTRO = 0.00345642
eigenvalues EBANDS = -2346.55389346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77103567 eV
energy without entropy = -413.77449209 energy(sigma->0) = -413.77218781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13060
total energy-change (2. order) :-0.7972541E+00 (-0.4999247E-02)
number of electron 674.0000008 magnetization 2.9208159
augmentation part 200.0712110 magnetization 2.2079314
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.180211 electrons x Angstroem
Tr[quadrupol] -14268.263184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000950 eV
added-field ion interaction -4.100336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33023E+00 rms(broyden)= 0.33023E+00
rms(prec ) = 0.37725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
18.1694 2.3890 2.3890 1.7760 1.2434 1.2434 1.0070 1.0070 0.7002 0.7002
0.6493 0.5929 0.5929 0.4137 0.2791 0.2791 0.3582 0.1304 0.3026 0.2479
0.2375 0.2014 0.1945 0.1576 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.55109672
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -408019.42397794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75579039
PAW double counting = 62297.06487108 -60675.64710639
entropy T*S EENTRO = 0.00567645
eigenvalues EBANDS = -2366.50720623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.56828976 eV
energy without entropy = -414.57396621 energy(sigma->0) = -414.57018191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13846
total energy-change (2. order) :-0.7213374E+00 (-0.8075084E-02)
number of electron 674.0000008 magnetization 2.3555866
augmentation part 200.1826591 magnetization 2.1104379
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.171460 electrons x Angstroem
Tr[quadrupol] -14267.294614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000860 eV
added-field ion interaction -2.878083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22968E+00 rms(broyden)= 0.22967E+00
rms(prec ) = 0.26774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5094
20.8005 2.5139 2.5139 1.6100 1.6100 1.4687 1.0081 1.0081 0.7043 0.7043
0.6334 0.6334 0.6341 0.5146 0.3885 0.2791 0.2791 0.1304 0.3120 0.2947
0.2461 0.2369 0.2014 0.1945 0.1574 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.77344044
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407974.92573847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60409209
PAW double counting = 62320.64099744 -60700.10574295
entropy T*S EENTRO = 0.00143996
eigenvalues EBANDS = -2410.91068186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28962719 eV
energy without entropy = -415.29106716 energy(sigma->0) = -415.29010718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11825
total energy-change (2. order) :-0.4917672E+00 (-0.2507921E-02)
number of electron 674.0000008 magnetization 3.2426509
augmentation part 200.2097026 magnetization 3.0497950
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.157047 electrons x Angstroem
Tr[quadrupol] -14266.730479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000722 eV
added-field ion interaction -0.293299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20635E+00 rms(broyden)= 0.20635E+00
rms(prec ) = 0.25600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4854
20.7036 2.6825 2.6825 1.7257 1.7257 1.4484 0.9263 0.9263 0.7084 0.7084
0.7032 0.7032 0.6593 0.4812 0.4812 0.2791 0.2791 0.3577 0.1304 0.3124
0.2772 0.2470 0.2369 0.2014 0.1945 0.1575 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.35836274
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407952.94183856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.94794758
PAW double counting = 62358.12262618 -60737.97172511
entropy T*S EENTRO = 0.00067191
eigenvalues EBANDS = -2434.93000532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78139443 eV
energy without entropy = -415.78206634 energy(sigma->0) = -415.78161840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10917
total energy-change (2. order) :-0.1881173E+00 (-0.1555500E-02)
number of electron 674.0000008 magnetization 3.4382243
augmentation part 200.2029396 magnetization 3.0100260
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.113015 electrons x Angstroem
Tr[quadrupol] -14266.142736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction -4.594592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18927E+00 rms(broyden)= 0.18927E+00
rms(prec ) = 0.23661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
21.2261 2.8240 2.8240 1.7052 1.7052 1.4853 0.9393 0.9393 0.7081 0.7081
0.7790 0.7790 0.6631 0.5301 0.5301 0.3797 0.2791 0.2791 0.3273 0.1304
0.2936 0.2633 0.2445 0.2367 0.2014 0.1945 0.1575 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.05741706
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407944.16817192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76236905
PAW double counting = 62386.37253887 -60766.27376422
entropy T*S EENTRO = 0.00082195
eigenvalues EBANDS = -2439.35328868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96951174 eV
energy without entropy = -415.97033369 energy(sigma->0) = -415.96978572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10723
total energy-change (2. order) :-0.1243349E-01 (-0.1027291E-02)
number of electron 674.0000008 magnetization 2.8602540
augmentation part 200.2068971 magnetization 2.3555715
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.079348 electrons x Angstroem
Tr[quadrupol] -14265.534709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000184 eV
added-field ion interaction -4.646355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15361E+00 rms(broyden)= 0.15361E+00
rms(prec ) = 0.18054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
21.9815 2.8169 2.8169 1.6877 1.6877 1.5430 1.0069 1.0069 0.8203 0.8203
0.7063 0.7063 0.6412 0.5476 0.5476 0.4033 0.2791 0.2791 0.3528 0.1304
0.2986 0.2986 0.2457 0.2374 0.2014 0.1945 0.2192 0.1575 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.00584418
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407930.49284490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.72093156
PAW double counting = 62393.24559525 -60773.11954509
entropy T*S EENTRO = 0.00112110
eigenvalues EBANDS = -2452.97561349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98194523 eV
energy without entropy = -415.98306633 energy(sigma->0) = -415.98231893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10625
total energy-change (2. order) :-0.1095893E+00 (-0.6050192E-03)
number of electron 674.0000008 magnetization 1.9158827
augmentation part 200.2203489 magnetization 1.5140063
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.061762 electrons x Angstroem
Tr[quadrupol] -14265.072079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction -3.985083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11529E+00 rms(broyden)= 0.11529E+00
rms(prec ) = 0.12792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
22.7491 2.7692 2.7692 1.7329 1.7329 1.6403 1.0556 1.0556 0.8971 0.8971
0.7041 0.7041 0.6259 0.5799 0.5799 0.4205 0.4043 0.2791 0.2791 0.1304
0.3282 0.3070 0.2630 0.2467 0.2365 0.2014 0.1945 0.1575 0.1665 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.66718816
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407916.08664914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.55460235
PAW double counting = 62385.13691013 -60764.97599171
entropy T*S EENTRO = 0.00007524
eigenvalues EBANDS = -2468.02023574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09153455 eV
energy without entropy = -416.09160979 energy(sigma->0) = -416.09155963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11222
total energy-change (2. order) :-0.1583695E+00 (-0.8290130E-03)
number of electron 674.0000008 magnetization 1.6626425
augmentation part 200.2400611 magnetization 1.4487462
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.050384 electrons x Angstroem
Tr[quadrupol] -14264.500557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction -3.250932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81743E-01 rms(broyden)= 0.81741E-01
rms(prec ) = 0.85545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4526
22.8336 2.7877 2.7877 1.8282 1.8282 1.6606 1.0425 1.0425 0.9419 0.9419
0.7036 0.7036 0.6400 0.5778 0.5778 0.4171 0.4171 0.3708 0.2791 0.2791
0.1304 0.3173 0.2842 0.2663 0.2455 0.2366 0.2014 0.1945 0.1575 0.1669
0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.40137690
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407897.72566125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32125016
PAW double counting = 62372.82589586 -60752.61943702
entropy T*S EENTRO = -0.00067066
eigenvalues EBANDS = -2487.08522417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24990401 eV
energy without entropy = -416.24923335 energy(sigma->0) = -416.24968046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10475
total energy-change (2. order) :-0.1170576E+00 (-0.2484440E-03)
number of electron 674.0000008 magnetization 1.6847948
augmentation part 200.2448185 magnetization 1.5153888
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.040438 electrons x Angstroem
Tr[quadrupol] -14264.162183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction -2.609238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71500E-01 rms(broyden)= 0.71499E-01
rms(prec ) = 0.76407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4536
22.8312 2.9161 2.9161 1.9367 1.9367 1.5716 1.0691 1.0691 0.9851 0.9851
0.7066 0.7066 0.6688 0.6688 0.6842 0.5770 0.5770 0.4388 0.2791 0.2791
0.3573 0.1304 0.3087 0.2921 0.2530 0.2460 0.2365 0.2014 0.1945 0.1575
0.1664 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.04309738
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407887.82469860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18281974
PAW double counting = 62373.29624046 -60753.04401773
entropy T*S EENTRO = -0.00090056
eigenvalues EBANDS = -2497.65206849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36696163 eV
energy without entropy = -416.36606107 energy(sigma->0) = -416.36666144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10781
total energy-change (2. order) :-0.4636678E-01 (-0.3081963E-03)
number of electron 674.0000008 magnetization 1.0663198
augmentation part 200.2402411 magnetization 0.8706474
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.022702 electrons x Angstroem
Tr[quadrupol] -14263.709673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -1.397110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64384E-01 rms(broyden)= 0.64383E-01
rms(prec ) = 0.67719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
23.3493 3.2293 2.5796 2.1452 2.1452 1.7880 1.2774 1.0598 1.0598 0.9080
0.9080 0.7059 0.7059 0.5869 0.5869 0.6190 0.5716 0.5716 0.3769 0.2791
0.2791 0.1304 0.3324 0.3058 0.2840 0.2508 0.2458 0.2365 0.2014 0.1945
0.1575 0.1664 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.25525839
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407875.27779658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13854105
PAW double counting = 62383.10659089 -60762.77499160
entropy T*S EENTRO = -0.00061919
eigenvalues EBANDS = -2511.49287754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41332841 eV
energy without entropy = -416.41270922 energy(sigma->0) = -416.41312201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11436
total energy-change (2. order) :-0.7505475E-01 (-0.4593959E-03)
number of electron 674.0000008 magnetization 0.5521780
augmentation part 200.2413356 magnetization 0.4695016
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.009331 electrons x Angstroem
Tr[quadrupol] -14263.234893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.518562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54863E-01 rms(broyden)= 0.54861E-01
rms(prec ) = 0.58080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4639
23.6747 3.2030 2.4242 2.4242 2.2021 2.2021 1.0548 1.0548 1.0416 1.0416
0.9753 0.7057 0.7057 0.7557 0.5900 0.5900 0.5675 0.5675 0.4501 0.2791
0.2791 0.3589 0.1304 0.3051 0.3051 0.2662 0.2476 0.2457 0.2366 0.2014
0.1945 0.1575 0.1664 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13381817
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407860.17018218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.04015917
PAW double counting = 62380.49329666 -60760.06887869
entropy T*S EENTRO = -0.00023945
eigenvalues EBANDS = -2527.54892300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48838316 eV
energy without entropy = -416.48814371 energy(sigma->0) = -416.48830334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11691
total energy-change (2. order) :-0.6591053E-01 (-0.5140992E-03)
number of electron 674.0000008 magnetization 0.0849050
augmentation part 200.2436465 magnetization 0.0995196
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.009842 electrons x Angstroem
Tr[quadrupol] -14263.002763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.517592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60614E-01 rms(broyden)= 0.60613E-01
rms(prec ) = 0.65103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
23.9085 3.0442 3.0442 2.4982 2.2772 2.2772 1.2137 1.2137 1.0568 1.0568
0.7057 0.7057 0.8404 0.8404 0.5976 0.5976 0.5699 0.5537 0.5537 0.2791
0.2791 0.3680 0.1304 0.3227 0.3089 0.2823 0.2509 0.2459 0.2366 0.2014
0.1945 0.1575 0.1664 0.1674 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13478803
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407852.79072038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96567892
PAW double counting = 62371.93956071 -60751.42294201
entropy T*S EENTRO = -0.00013250
eigenvalues EBANDS = -2535.01309261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55429369 eV
energy without entropy = -416.55416118 energy(sigma->0) = -416.55424952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12088
total energy-change (2. order) :-0.4589456E-01 (-0.7273814E-03)
number of electron 674.0000008 magnetization 0.0764067
augmentation part 200.2436870 magnetization 0.1717218
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.017504 electrons x Angstroem
Tr[quadrupol] -14262.722760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.868288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52558E-01 rms(broyden)= 0.52557E-01
rms(prec ) = 0.55044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
23.9316 4.4031 3.3550 2.3593 2.3593 1.5853 1.5714 1.5714 1.0469 1.0469
0.8850 0.8850 0.7057 0.7057 0.6925 0.5768 0.5768 0.5599 0.5599 0.4201
0.2791 0.2791 0.3593 0.1304 0.3105 0.3028 0.2743 0.2487 0.2458 0.2365
0.2014 0.1945 0.1575 0.1676 0.1663 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78408619
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407844.85642224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91619229
PAW double counting = 62365.48368540 -60744.88597812
entropy T*S EENTRO = 0.00073415
eigenvalues EBANDS = -2542.67505208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60018825 eV
energy without entropy = -416.60092240 energy(sigma->0) = -416.60043296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12444
total energy-change (2. order) :-0.9323350E-01 (-0.1018962E-02)
number of electron 674.0000008 magnetization 0.1225734
augmentation part 200.2373243 magnetization 0.1844530
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.029255 electrons x Angstroem
Tr[quadrupol] -14262.405402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -1.363936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47666E-01 rms(broyden)= 0.47665E-01
rms(prec ) = 0.58383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
23.9380 6.5935 2.6444 2.6444 2.5564 1.7995 1.7995 1.0397 1.0397 1.0529
1.0529 0.7057 0.7057 0.8171 0.8171 0.5818 0.5818 0.5640 0.5349 0.5349
0.2791 0.2791 0.3757 0.3504 0.1304 0.3074 0.2988 0.2697 0.2489 0.2456
0.2365 0.2014 0.1945 0.1575 0.1676 0.1664 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.28842222
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407837.43169403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83752522
PAW double counting = 62373.83532103 -60753.23851701
entropy T*S EENTRO = 0.00037504
eigenvalues EBANDS = -2549.61742037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69342175 eV
energy without entropy = -416.69379679 energy(sigma->0) = -416.69354676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11916
total energy-change (2. order) :-0.5313663E-01 (-0.5929064E-03)
number of electron 674.0000008 magnetization 0.0823550
augmentation part 200.2360961 magnetization 0.1108248
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.031614 electrons x Angstroem
Tr[quadrupol] -14262.182053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.379599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34654E-01 rms(broyden)= 0.34654E-01
rms(prec ) = 0.43732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
24.0278 7.6132 2.8577 2.8577 2.3676 1.8523 1.8523 1.1624 1.1624 1.0274
1.0274 0.7057 0.7057 0.7874 0.7874 0.7049 0.5940 0.5940 0.5407 0.5407
0.4473 0.2791 0.2791 0.3677 0.1304 0.3306 0.3090 0.2968 0.2676 0.2483
0.2459 0.2365 0.2014 0.1945 0.1575 0.1676 0.1664 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.27275534
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407831.41790089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.77594843
PAW double counting = 62384.26691983 -60763.75378683
entropy T*S EENTRO = 0.00006396
eigenvalues EBANDS = -2555.52312439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74655838 eV
energy without entropy = -416.74662234 energy(sigma->0) = -416.74657970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11766
total energy-change (2. order) :-0.7315734E-01 (-0.4389900E-03)
number of electron 674.0000008 magnetization 0.0683360
augmentation part 200.2380055 magnetization 0.0912848
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.038243 electrons x Angstroem
Tr[quadrupol] -14262.105790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction -1.554742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24018E-01 rms(broyden)= 0.24016E-01
rms(prec ) = 0.26883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5406
24.0854 8.3422 2.9577 2.9577 2.1812 1.9586 1.9586 1.2893 1.2893 1.0338
1.0338 0.7056 0.7056 0.8032 0.8032 0.7915 0.5836 0.5836 0.5739 0.5739
0.4889 0.3904 0.2791 0.2791 0.3577 0.1304 0.3129 0.3048 0.2832 0.2642
0.2483 0.2455 0.2365 0.2014 0.1945 0.1575 0.1676 0.1664 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.09759862
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407828.97474033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.69426072
PAW double counting = 62384.87536378 -60764.40861516
entropy T*S EENTRO = -0.00026282
eigenvalues EBANDS = -2557.73588669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81971572 eV
energy without entropy = -416.81945290 energy(sigma->0) = -416.81962812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12092
total energy-change (2. order) :-0.8223109E-01 (-0.4801937E-03)
number of electron 674.0000008 magnetization 0.0742573
augmentation part 200.2361136 magnetization 0.0878555
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.051149 electrons x Angstroem
Tr[quadrupol] -14262.089611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -1.926825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18787E-01 rms(broyden)= 0.18787E-01
rms(prec ) = 0.20577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
24.1143 8.8800 2.9959 2.9959 2.1035 2.1035 1.7041 1.7041 1.3121 1.0366
1.0366 0.8807 0.8807 0.7056 0.7056 0.7920 0.5878 0.5878 0.5915 0.5915
0.5006 0.5006 0.2791 0.2791 0.3720 0.3470 0.1304 0.3104 0.2974 0.2745
0.2558 0.2481 0.2458 0.2365 0.2014 0.1945 0.1575 0.1676 0.1664 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.72548193
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407828.66840161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62223511
PAW double counting = 62377.32911263 -60756.82348141
entropy T*S EENTRO = -0.00024099
eigenvalues EBANDS = -2557.71921862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90194681 eV
energy without entropy = -416.90170582 energy(sigma->0) = -416.90186648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11479
total energy-change (2. order) :-0.5979013E-01 (-0.2117571E-03)
number of electron 674.0000008 magnetization 0.0080879
augmentation part 200.2332893 magnetization 0.0133250
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.062054 electrons x Angstroem
Tr[quadrupol] -14262.112247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction -2.152491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13090E-01 rms(broyden)= 0.13090E-01
rms(prec ) = 0.14908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5658
24.2051 9.8637 3.1266 3.1266 2.3746 2.3746 1.7878 1.7878 1.0319 1.0319
1.0384 0.9977 0.9977 0.7056 0.7056 0.7191 0.6933 0.6933 0.5916 0.5916
0.5347 0.5347 0.3969 0.2791 0.2791 0.3645 0.1304 0.3293 0.3063 0.2972
0.2700 0.2014 0.1945 0.2365 0.2495 0.2456 0.2465 0.1575 0.1676 0.1664
0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.49977989
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407829.49634329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57627419
PAW double counting = 62370.75286020 -60750.19500932
entropy T*S EENTRO = -0.00014346
eigenvalues EBANDS = -2556.73172132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96173694 eV
energy without entropy = -416.96159349 energy(sigma->0) = -416.96168912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11649
total energy-change (2. order) :-0.6829257E-01 (-0.1956377E-03)
number of electron 674.0000008 magnetization -0.0551065
augmentation part 200.2310048 magnetization -0.0431305
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.071438 electrons x Angstroem
Tr[quadrupol] -14262.101143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction -2.478003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81596E-02 rms(broyden)= 0.81591E-02
rms(prec ) = 0.91737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5766
24.3259 10.4604 3.2895 3.2895 2.4042 2.4042 1.7867 1.7867 1.0302 1.0302
1.0937 1.0516 1.0516 0.8510 0.8510 0.7057 0.7057 0.6476 0.5873 0.5873
0.5630 0.5630 0.4935 0.2791 0.2791 0.3835 0.3640 0.1304 0.3210 0.3060
0.2965 0.2014 0.1945 0.2691 0.2365 0.2489 0.2464 0.2445 0.1575 0.1676
0.1664 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.17423082
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407829.43323602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51266007
PAW double counting = 62367.24888581 -60746.66525181
entropy T*S EENTRO = -0.00006551
eigenvalues EBANDS = -2556.49981902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03002951 eV
energy without entropy = -417.02996400 energy(sigma->0) = -417.03000767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11010
total energy-change (2. order) :-0.4547186E-01 (-0.6534563E-04)
number of electron 674.0000008 magnetization -0.0643459
augmentation part 200.2328433 magnetization -0.0422960
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.077518 electrons x Angstroem
Tr[quadrupol] -14262.120181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction -2.457615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65290E-02 rms(broyden)= 0.65286E-02
rms(prec ) = 0.67594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5728
24.3182 10.8101 3.3440 3.3440 2.4863 2.4863 1.7518 1.7518 1.5567 1.0317
1.0317 0.9649 0.9649 0.9424 0.9424 0.7056 0.7056 0.5891 0.5891 0.6225
0.5855 0.5855 0.5038 0.4024 0.2791 0.2791 0.1304 0.3660 0.3467 0.3162
0.3035 0.2947 0.2014 0.1945 0.2689 0.2365 0.2485 0.2466 0.2443 0.1575
0.1676 0.1664 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.19459255
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407829.58069050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46556676
PAW double counting = 62366.58212038 -60746.00198758
entropy T*S EENTRO = 0.00002984
eigenvalues EBANDS = -2556.36769898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07550136 eV
energy without entropy = -417.07553120 energy(sigma->0) = -417.07551131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10389
total energy-change (2. order) :-0.3022663E-01 (-0.3228734E-04)
number of electron 674.0000008 magnetization -0.0335220
augmentation part 200.2341101 magnetization -0.0118739
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.082650 electrons x Angstroem
Tr[quadrupol] -14262.017638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000200 eV
added-field ion interaction -4.839679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51701E-02 rms(broyden)= 0.51699E-02
rms(prec ) = 0.53753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5721
24.2276 11.1961 3.6734 2.8122 2.6783 2.6783 1.9763 1.7633 1.7633 1.0323
1.0323 1.0644 1.0644 0.7056 0.7056 0.8634 0.8634 0.5909 0.5909 0.6551
0.6551 0.5631 0.5374 0.5374 0.2791 0.2791 0.3870 0.3636 0.1304 0.3246
0.3070 0.2958 0.2014 0.1945 0.2794 0.2680 0.2365 0.2486 0.2465 0.2438
0.1575 0.1676 0.1664 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.81250412
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407830.02701215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43544380
PAW double counting = 62367.22906255 -60746.65555368
entropy T*S EENTRO = 0.00006033
eigenvalues EBANDS = -2553.53279912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10572799 eV
energy without entropy = -417.10578832 energy(sigma->0) = -417.10574810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9488
total energy-change (2. order) :-0.1235066E-01 (-0.1223204E-04)
number of electron 674.0000008 magnetization -0.0019436
augmentation part 200.2341809 magnetization 0.0113767
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.086125 electrons x Angstroem
Tr[quadrupol] -14261.978137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000217 eV
added-field ion interaction -5.814076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39693E-02 rms(broyden)= 0.39691E-02
rms(prec ) = 0.45129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6103
24.2171 11.5236 4.1162 2.2240 2.2240 1.9953 1.9953 1.8159 1.1113 1.1113
1.1955 0.8335 0.8335 0.8225 0.6067 0.6067 0.5296 0.5296 0.4830 0.4482
0.4482 0.1279 0.3895 0.3687 0.3687 0.1582 0.1694 0.1668 0.1646 0.1946
0.2007 0.3215 0.3031 0.3031 0.2698 0.2365 0.2559 0.2432 0.2484 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.83809015
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407830.33703542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42462277
PAW double counting = 62368.38195360 -60747.81172132
entropy T*S EENTRO = 0.00007922
eigenvalues EBANDS = -2552.24663382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11807865 eV
energy without entropy = -417.11815788 energy(sigma->0) = -417.11810506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8688
total energy-change (2. order) :-0.5326783E-02 (-0.6050263E-05)
number of electron 674.0000008 magnetization -0.0107668
augmentation part 200.2336076 magnetization -0.0056778
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.087436 electrons x Angstroem
Tr[quadrupol] -14261.969440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000224 eV
added-field ion interaction -5.902597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25344E-02 rms(broyden)= 0.25342E-02
rms(prec ) = 0.32061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6053
24.2819 11.7106 4.3711 2.3278 2.0279 2.0279 2.0013 2.0013 1.1109 1.1109
1.1347 1.1347 0.8398 0.8398 0.6200 0.5803 0.5803 0.5278 0.5278 0.4519
0.4519 0.4881 0.1276 0.3688 0.3688 0.3379 0.1584 0.1695 0.1668 0.1646
0.1945 0.2007 0.3124 0.3048 0.2986 0.2688 0.2366 0.2510 0.2480 0.2480
0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.74956211
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407830.38854088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41995245
PAW double counting = 62369.88974466 -60749.32443947
entropy T*S EENTRO = 0.00003095
eigenvalues EBANDS = -2552.10228141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12340544 eV
energy without entropy = -417.12343639 energy(sigma->0) = -417.12341575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7487
total energy-change (2. order) :-0.1055045E-02 (-0.2504058E-05)
number of electron 674.0000008 magnetization -0.0180505
augmentation part 200.2338732 magnetization -0.0113089
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.087726 electrons x Angstroem
Tr[quadrupol] -14261.978006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000225 eV
added-field ion interaction -5.660436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15574E-02 rms(broyden)= 0.15571E-02
rms(prec ) = 0.16353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5942
24.3085 11.7418 4.5761 2.4766 2.0508 2.0508 1.9380 1.9380 1.3080 1.3080
1.0846 1.0846 0.8499 0.8499 0.7124 0.5920 0.5920 0.5117 0.5117 0.5069
0.5069 0.5012 0.1223 0.3746 0.3695 0.3420 0.1584 0.1693 0.1646 0.1668
0.1945 0.2011 0.3108 0.3073 0.2986 0.2880 0.2690 0.2364 0.2397 0.2494
0.2476 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.99172172
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407830.34096955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41784735
PAW double counting = 62369.79462881 -60749.22875347
entropy T*S EENTRO = 0.00003076
eigenvalues EBANDS = -2552.39153225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12446048 eV
energy without entropy = -417.12449124 energy(sigma->0) = -417.12447073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6991
total energy-change (2. order) :-0.4893326E-03 (-0.1288852E-05)
number of electron 674.0000008 magnetization -0.0124787
augmentation part 200.2340095 magnetization -0.0043253
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.088029 electrons x Angstroem
Tr[quadrupol] -14261.985596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction -5.417310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14674E-02 rms(broyden)= 0.14672E-02
rms(prec ) = 0.17368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5848
24.2885 11.7590 4.7551 2.5087 2.0321 2.0321 2.0005 2.0005 1.6829 1.0919
1.0919 1.1522 0.8862 0.8028 0.8028 0.5776 0.5776 0.5911 0.5699 0.5699
0.5301 0.5301 0.1214 0.3994 0.3711 0.3603 0.1584 0.1694 0.1646 0.1668
0.1945 0.2012 0.3232 0.3054 0.3054 0.2916 0.2916 0.2688 0.2363 0.2406
0.2500 0.2471 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.23484621
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407830.31439702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41680981
PAW double counting = 62369.54079107 -60748.97345022
entropy T*S EENTRO = 0.00002732
eigenvalues EBANDS = -2552.66214314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12494981 eV
energy without entropy = -417.12497713 energy(sigma->0) = -417.12495892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5680
total energy-change (2. order) :-0.1269658E-03 (-0.4076229E-06)
number of electron 674.0000008 magnetization -0.0087233
augmentation part 200.2338530 magnetization -0.0022516
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.088742 electrons x Angstroem
Tr[quadrupol] -14261.941799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000230 eV
added-field ion interaction -6.255542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88230E-03 rms(broyden)= 0.88195E-03
rms(prec ) = 0.92074E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5727
24.2926 11.7917 4.8098 2.5906 2.1536 2.1536 1.9659 1.9659 1.7147 1.1140
1.1140 1.0993 1.0993 0.8127 0.8127 0.5308 0.5308 0.6343 0.5963 0.5963
0.5348 0.5348 0.4870 0.1146 0.3854 0.3665 0.3519 0.1580 0.1689 0.1646
0.1668 0.1946 0.2006 0.3198 0.3012 0.3012 0.2997 0.2809 0.2687 0.2367
0.2405 0.2467 0.2467 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.39661092
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407830.36012438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41722252
PAW double counting = 62369.59288104 -60749.02460336
entropy T*S EENTRO = 0.00002692
eigenvalues EBANDS = -2551.77965660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12507678 eV
energy without entropy = -417.12510370 energy(sigma->0) = -417.12508575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4887
total energy-change (2. order) :-0.2081947E-03 (-0.2416973E-06)
number of electron 674.0000008 magnetization -0.0072490
augmentation part 200.2337523 magnetization -0.0021746
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.088998 electrons x Angstroem
Tr[quadrupol] -14261.949299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000232 eV
added-field ion interaction -6.008029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81783E-03 rms(broyden)= 0.81748E-03
rms(prec ) = 0.98012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4229
17.4554 11.7523 4.3578 2.2863 1.8470 1.8470 1.6084 1.1950 1.1950 1.2652
1.2652 0.8234 0.7361 0.7361 0.6500 0.6500 0.5963 0.5963 0.0788 0.4821
0.4821 0.3969 0.3720 0.3720 0.1577 0.1646 0.1679 0.1664 0.1945 0.3345
0.3190 0.3074 0.2996 0.2781 0.2678 0.2358 0.2490 0.2447 0.2447 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.64412217
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407830.35973331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41742116
PAW double counting = 62369.70542838 -60749.13648646
entropy T*S EENTRO = 0.00002498
eigenvalues EBANDS = -2552.02862804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12528497 eV
energy without entropy = -417.12530995 energy(sigma->0) = -417.12529330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5289
total energy-change (2. order) :-0.2701582E-03 (-0.2051678E-06)
number of electron 674.0000008 magnetization -0.0057404
augmentation part 200.2336614 magnetization -0.0015427
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.089142 electrons x Angstroem
Tr[quadrupol] -14261.956549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000232 eV
added-field ion interaction -5.751802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63154E-03 rms(broyden)= 0.63110E-03
rms(prec ) = 0.71623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4180
17.4613 11.7547 4.4220 2.4508 2.0321 1.8528 1.8528 1.2391 1.2391 1.2672
1.2672 0.8504 0.7330 0.7330 0.6632 0.6211 0.6211 0.5731 0.5731 0.4915
0.0783 0.3982 0.3804 0.3793 0.3582 0.1576 0.1646 0.1664 0.1679 0.1945
0.3281 0.3125 0.3021 0.2985 0.2738 0.2679 0.2346 0.2387 0.2444 0.2444
0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.90034904
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407830.35417313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41741110
PAW double counting = 62369.91767855 -60749.34921232
entropy T*S EENTRO = 0.00003140
eigenvalues EBANDS = -2552.29020594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12555513 eV
energy without entropy = -417.12558654 energy(sigma->0) = -417.12556560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4201
total energy-change (2. order) :-0.1588177E-03 (-0.1674487E-06)
number of electron 674.0000008 magnetization -0.0022634
augmentation part 200.2336298 magnetization 0.0012270
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.089241 electrons x Angstroem
Tr[quadrupol] -14261.979134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000233 eV
added-field ion interaction -5.225665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48119E-03 rms(broyden)= 0.48060E-03
rms(prec ) = 0.49825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
17.8397 11.7544 4.5490 2.6836 2.2082 1.8485 1.8485 1.2589 1.2589 1.2740
1.2740 0.8566 0.7185 0.7185 0.6724 0.6724 0.6669 0.5978 0.5978 0.0725
0.4876 0.4177 0.3980 0.3760 0.3760 0.1577 0.1646 0.1664 0.1679 0.1945
0.3474 0.3264 0.3077 0.3017 0.2884 0.2695 0.2664 0.2349 0.2385 0.2440
0.2440 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.42648556
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407830.37615096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41735553
PAW double counting = 62369.91796693 -60749.34950394
entropy T*S EENTRO = 0.00002797
eigenvalues EBANDS = -2552.79446120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12571395 eV
energy without entropy = -417.12574192 energy(sigma->0) = -417.12572327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3987
total energy-change (2. order) :-0.8924061E-04 (-0.1058301E-06)
number of electron 674.0000008 magnetization -0.0016216
augmentation part 200.2335962 magnetization 0.0006585
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.089501 electrons x Angstroem
Tr[quadrupol] -14261.989118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction -4.973825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36803E-03 rms(broyden)= 0.36727E-03
rms(prec ) = 0.39247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
17.9872 11.7537 4.6981 3.1108 2.2132 1.8646 1.8646 1.2555 1.2555 1.2461
1.2461 0.9786 0.7905 0.7905 0.6647 0.6647 0.6654 0.6155 0.5737 0.5737
0.0744 0.4900 0.4021 0.4021 0.3785 0.3685 0.1577 0.1646 0.1664 0.1679
0.1945 0.3310 0.3178 0.3074 0.2997 0.2797 0.2685 0.2343 0.2616 0.2381
0.2430 0.2441 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.67832372
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407830.41530373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41745168
PAW double counting = 62369.91365239 -60749.34521819
entropy T*S EENTRO = 0.00002793
eigenvalues EBANDS = -2553.00730316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12580319 eV
energy without entropy = -417.12583112 energy(sigma->0) = -417.12581250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4159
total energy-change (2. order) :-0.1916603E-03 (-0.9134959E-07)
number of electron 674.0000008 magnetization -0.0013269
augmentation part 200.2336764 magnetization 0.0004555
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.088627 electrons x Angstroem
Tr[quadrupol] -14262.172228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000230 eV
added-field ion interaction -1.223244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80852E-03 rms(broyden)= 0.80813E-03
rms(prec ) = 0.11476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4156
17.9869 11.7519 4.6921 3.3903 2.1921 1.8900 1.8900 1.2845 1.2845 1.2820
1.2032 1.2032 0.8380 0.6966 0.6966 0.7879 0.6684 0.5977 0.5977 0.6334
0.0440 0.5362 0.4854 0.3992 0.3992 0.3696 0.3696 0.1573 0.1646 0.1675
0.1661 0.1945 0.3270 0.3195 0.3056 0.2988 0.2312 0.2780 0.2692 0.2615
0.2384 0.2492 0.2443 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.42890970
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407830.41360504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41726104
PAW double counting = 62369.87996230 -60749.31173471
entropy T*S EENTRO = 0.00002908
eigenvalues EBANDS = -2556.75938339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12599485 eV
energy without entropy = -417.12602393 energy(sigma->0) = -417.12600455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3313
total energy-change (2. order) :-0.1679331E-03 (-0.4668480E-07)
number of electron 674.0000008 magnetization -0.0022226
augmentation part 200.2336694 magnetization -0.0007808
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.089024 electrons x Angstroem
Tr[quadrupol] -14262.250320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000232 eV
added-field ion interaction 0.364968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29412E-03 rms(broyden)= 0.29309E-03
rms(prec ) = 0.32282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
13.0107 10.1691 4.3308 3.3222 2.2353 2.0177 1.6405 1.2783 1.2783 1.4864
1.1144 0.8523 0.8067 0.6816 0.6816 0.0321 0.6310 0.6048 0.5244 0.5244
0.5029 0.5029 0.4000 0.3804 0.3643 0.1576 0.1647 0.1663 0.1673 0.3281
0.3121 0.3025 0.2252 0.2785 0.2701 0.2600 0.2555 0.2440 0.2440 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01711939
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407830.39604954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41704096
PAW double counting = 62369.88032517 -60749.31237792
entropy T*S EENTRO = 0.00002803
eigenvalues EBANDS = -2558.36481503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12616278 eV
energy without entropy = -417.12619081 energy(sigma->0) = -417.12617213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5103
total energy-change (2. order) :-0.2430689E-03 (-0.1812141E-06)
number of electron 674.0000008 magnetization -0.0012085
augmentation part 200.2336652 magnetization 0.0000457
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.090313 electrons x Angstroem
Tr[quadrupol] -14262.247461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000239 eV
added-field ion interaction 0.370253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13509E-02 rms(broyden)= 0.13506E-02
rms(prec ) = 0.19680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3273
13.0218 10.2015 4.7293 3.5428 2.2277 2.0116 1.6130 1.6130 1.2674 1.2674
1.1368 0.9050 0.8139 0.7690 0.7690 0.0189 0.6617 0.5985 0.5566 0.5566
0.5086 0.5086 0.4023 0.3885 0.1576 0.1647 0.1663 0.1673 0.3531 0.3632
0.3269 0.3131 0.3026 0.2253 0.2784 0.2702 0.2597 0.2548 0.2439 0.2439
0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.02239764
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407830.37440519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41672400
PAW double counting = 62369.85617118 -60749.28855293
entropy T*S EENTRO = 0.00002769
eigenvalues EBANDS = -2558.39133439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12640585 eV
energy without entropy = -417.12643354 energy(sigma->0) = -417.12641508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.8286300E-04 (-0.3466730E-07)
number of electron 674.0000008 magnetization -0.0016706
augmentation part 200.2336483 magnetization -0.0008294
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.090601 electrons x Angstroem
Tr[quadrupol] -14262.232676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000240 eV
added-field ion interaction 0.101114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10814E-02 rms(broyden)= 0.10811E-02
rms(prec ) = 0.15844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3646
13.0937 10.1455 5.9471 3.8854 2.2530 2.2530 1.7483 1.7483 1.2661 1.2661
1.0872 0.9853 0.8544 0.8544 0.8119 0.0175 0.6660 0.5674 0.5674 0.6024
0.6024 0.5047 0.5047 0.4060 0.3779 0.3636 0.1576 0.1647 0.1663 0.1674
0.3340 0.3242 0.3031 0.3066 0.2252 0.2771 0.2700 0.2597 0.2541 0.2378
0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75325660
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407830.38117871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41672513
PAW double counting = 62369.87544823 -60749.30788428
entropy T*S EENTRO = 0.00002693
eigenvalues EBANDS = -2558.11544878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12648872 eV
energy without entropy = -417.12651565 energy(sigma->0) = -417.12649769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3135
total energy-change (2. order) :-0.8750146E-04 (-0.3446576E-07)
number of electron 674.0000008 magnetization -0.0016181
augmentation part 200.2336580 magnetization -0.0008090
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.090785 electrons x Angstroem
Tr[quadrupol] -14262.190127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction -0.711289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68669E-03 rms(broyden)= 0.68628E-03
rms(prec ) = 0.99857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
13.0950 10.0707 7.4220 4.0386 2.3248 2.3248 1.7710 1.7710 1.2477 1.2477
1.1054 1.1054 0.9854 0.8237 0.7729 0.7320 0.0140 0.6656 0.5676 0.5676
0.6014 0.5213 0.4925 0.4331 0.3913 0.3913 0.3621 0.1576 0.1647 0.1663
0.1674 0.3297 0.3141 0.3026 0.2972 0.2250 0.2770 0.2700 0.2597 0.2542
0.2377 0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.94085347
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407830.37464569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41667471
PAW double counting = 62369.86837226 -60749.30074868
entropy T*S EENTRO = 0.00002881
eigenvalues EBANDS = -2557.30967726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12657622 eV
energy without entropy = -417.12660503 energy(sigma->0) = -417.12658582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3317
total energy-change (2. order) :-0.6899212E-04 (-0.4494822E-07)
number of electron 674.0000008 magnetization -0.0007237
augmentation part 200.2336526 magnetization -0.0000496
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.090924 electrons x Angstroem
Tr[quadrupol] -14262.161270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000242 eV
added-field ion interaction -1.254936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30124E-03 rms(broyden)= 0.30029E-03
rms(prec ) = 0.42397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
13.1390 10.1478 8.7510 4.0882 2.3428 2.3428 1.9698 1.5573 1.5573 1.2603
1.2603 1.0452 0.9809 0.8092 0.7844 0.7844 0.0132 0.6634 0.5658 0.5658
0.5982 0.5674 0.4748 0.4748 0.4155 0.3832 0.3737 0.3621 0.1576 0.1647
0.1663 0.1673 0.3288 0.3145 0.3025 0.2248 0.2934 0.2770 0.2703 0.2596
0.2534 0.2377 0.2437 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.39720537
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407830.37105245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41667508
PAW double counting = 62369.85831790 -60749.29054356
entropy T*S EENTRO = 0.00002827
eigenvalues EBANDS = -2556.76984198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12664521 eV
energy without entropy = -417.12667348 energy(sigma->0) = -417.12665463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3178
total energy-change (2. order) :-0.3538554E-04 (-0.3482021E-07)
number of electron 674.0000008 magnetization -0.0000186
augmentation part 200.2336296 magnetization 0.0003426
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.091022 electrons x Angstroem
Tr[quadrupol] -14262.146899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000242 eV
added-field ion interaction -1.527876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74548E-04 rms(broyden)= 0.70702E-04
rms(prec ) = 0.84645E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
11.7990 9.2344 4.1649 2.6659 2.6416 2.1087 2.1087 1.6985 1.3544 1.1373
0.9469 0.9469 0.8273 0.0167 0.7438 0.6318 0.6318 0.5995 0.5995 0.5774
0.4940 0.4940 0.5079 0.1670 0.1658 0.1646 0.1907 0.3945 0.3681 0.3419
0.3254 0.3117 0.3067 0.2902 0.2377 0.2767 0.2679 0.2447 0.2478 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.12426448
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407830.37448437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41673018
PAW double counting = 62369.86332620 -60749.29544711
entropy T*S EENTRO = 0.00002745
eigenvalues EBANDS = -2556.49366358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12668060 eV
energy without entropy = -417.12670805 energy(sigma->0) = -417.12668975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2772
total energy-change (2. order) :-0.1680518E-04 (-0.1922305E-07)
number of electron 674.0000008 magnetization -0.0001252
augmentation part 200.2336154 magnetization 0.0000066
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.091115 electrons x Angstroem
Tr[quadrupol] -14262.132907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction -1.801281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82574E-04 rms(broyden)= 0.79162E-04
rms(prec ) = 0.11074E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
11.7946 9.4748 4.1866 2.6854 2.6100 2.1496 2.1496 1.7304 1.4200 1.1355
0.9650 0.9650 0.8296 0.0168 0.7130 0.7130 0.6531 0.6127 0.6127 0.5757
0.5217 0.5217 0.5087 0.1670 0.1658 0.1646 0.1901 0.4010 0.3885 0.3622
0.3359 0.3237 0.3104 0.3040 0.2346 0.2446 0.2475 0.2490 0.2679 0.2759
0.2853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.85085980
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407830.37745328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41676881
PAW double counting = 62369.86072501 -60749.29280506
entropy T*S EENTRO = 0.00002682
eigenvalues EBANDS = -2556.21738565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12669740 eV
energy without entropy = -417.12672422 energy(sigma->0) = -417.12670634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2354
total energy-change (2. order) :-0.6239170E-05 (-0.6202539E-08)
number of electron 674.0000008 magnetization -0.0001252
augmentation part 200.2336154 magnetization 0.0000066
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.091160 electrons x Angstroem
Tr[quadrupol] -14262.118868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction -2.074170 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.57797037
Ewald energy TEWEN = 357938.68193285
-Hartree energ DENC = -407830.37378249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41675616
PAW double counting = 62369.85822662 -60749.29030413
entropy T*S EENTRO = 0.00002743
eigenvalues EBANDS = -2555.94816376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12670364 eV
energy without entropy = -417.12673107 energy(sigma->0) = -417.12671278
--------------------------------------------------------------------------------------------------------
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 -73.8854 2 -73.8837 3 -73.8824 4 -73.8807 5 -73.8708
6 -73.8611 7 -73.8686 8 -73.8787 9 -73.8846 10 -73.8794
11 -73.8879 12 -73.8646 13 -73.8845 14 -73.8834 15 -73.8867
16 -73.8806 17 -74.4009 18 -74.4050 19 -74.3895 20 -74.3716
21 -74.3976 22 -74.3908 23 -74.3841 24 -74.4022 25 -74.3691
26 -74.3874 27 -74.3788 28 -74.3886 29 -74.4091 30 -74.3985
31 -74.3909 32 -74.3727 33 -74.3711 34 -74.3537 35 -74.3770
36 -74.3827 37 -74.3793 38 -74.3749 39 -74.3798 40 -74.3802
41 -74.3596 42 -74.3648 43 -74.3591 44 -74.3599 45 -74.3539
46 -74.3770 47 -74.4081 48 -74.3725 49 -73.8246 50 -73.8669
51 -73.8255 52 -73.8800 53 -74.1953 54 -73.8479 55 -73.8508
56 -73.8748 57 -73.8799 58 -73.8646 59 -73.8648 60 -73.8721
61 -73.8811 62 -73.8597 63 -73.8460 64 -73.8815 65 -39.5168
66 -39.6851 67 -39.1467 68 -40.8020 69 -76.7639 70 -76.8436
71 -76.7928 72 -76.3668 73 -95.1305
E-fermi : -0.2062 XC(G=0): -5.0974 alpha+bet : -5.3869
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spin component 1
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spin component 2
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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) -37.89902
E6 (eV) : -20.0485
E8 (eV) : -17.8505
% 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 393444.15923393092.36474************ -300.02838 -205.04751 182.31412
Hartree403689.93222403413.14574************ -243.56637 -144.75557 123.60935
E(xc) -2992.70208 -2992.83819 -3011.12079 -0.24457 -0.32228 0.17886
Local ************************815709.49246 541.47978 348.81555 -296.59019
n-local 307.25704 303.20308 251.62998 -0.19460 0.32851 2.38003
augment 3338.15439 3339.45084 3447.34648 0.21096 -0.46614 -0.60239
Kinetic 9877.05108 9877.57209 10147.24623 4.85377 2.61955 -8.73046
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.85804 -39.80371 -26.91464 0.02384 0.01341 -0.00670
-------------------------------------------------------------------------------------
Total -59.96732 -58.92244 0.47468 2.53443 1.18552 2.55262
in kB -31.06649 -30.52519 0.24591 1.31298 0.61417 1.32240
external pressure = -20.45 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.534E+02 -.182E+02 -.258E+04 -.540E+02 0.183E+02 0.258E+04 0.570E+00 -.563E-01 0.135E+01 -.173E-03 0.428E-03 0.926E-03
0.840E+01 0.599E+01 -.263E+04 -.844E+01 -.597E+01 0.263E+04 0.448E-01 -.114E-01 0.976E+00 -.531E-03 0.637E-03 0.271E-03
0.589E+01 0.983E+01 -.263E+04 -.589E+01 -.987E+01 0.263E+04 0.145E-01 0.633E-01 0.982E+00 0.797E-03 -.440E-03 0.775E-03
-.224E+02 0.133E+02 -.261E+04 0.224E+02 -.133E+02 0.261E+04 0.686E-01 0.265E-01 0.997E+00 -.229E-03 0.207E-04 0.115E-02
-.382E+02 0.247E+02 -.261E+04 0.382E+02 -.247E+02 0.261E+04 -.321E-01 0.505E-02 0.931E+00 -.419E-03 0.357E-06 0.836E-03
-.887E+02 0.253E+02 -.249E+04 0.886E+02 -.255E+02 0.249E+04 0.407E-01 0.166E+00 0.251E+00 -.789E-03 0.117E-03 0.587E-03
-.201E+02 -.401E+02 -.262E+04 0.201E+02 0.401E+02 0.262E+04 0.197E-01 0.477E-01 0.976E+00 0.411E-03 0.843E-04 0.187E-03
-.427E+02 -.883E+02 -.246E+04 0.432E+02 0.881E+02 0.246E+04 -.497E+00 0.173E+00 -.179E+00 0.137E-03 -.127E-03 0.302E-03
-.816E+01 -.680E+02 -.259E+04 0.834E+01 0.682E+02 0.259E+04 -.192E+00 -.210E+00 0.907E+00 0.519E-03 -.307E-03 0.524E-03
-.552E+02 -.363E+02 -.259E+04 0.552E+02 0.363E+02 0.259E+04 -.635E-02 -.618E-03 0.969E+00 -.561E-03 0.575E-03 0.606E-03
-.130E+02 0.346E+02 -.235E+03 0.130E+02 -.353E+02 0.231E+03 0.560E+00 0.677E+00 0.569E+01 -.378E-04 0.248E-04 -.101E-03
-.213E+02 -.268E+02 -.234E+03 0.215E+02 0.270E+02 0.229E+03 -.293E+00 -.329E+00 0.594E+01 -.452E-05 -.306E-04 -.966E-04
0.654E+00 0.275E+02 -.309E+03 0.233E+01 -.316E+02 0.310E+03 -.360E+01 0.424E+01 -.156E+01 0.404E-04 -.355E-04 -.121E-03
-.232E+02 -.925E+02 -.339E+03 0.278E+02 0.101E+03 0.343E+03 -.428E+01 -.740E+01 -.281E+01 0.235E-04 -.523E-04 -.129E-03
-.163E+03 -.289E+03 -.176E+04 0.179E+03 0.325E+03 0.177E+04 -.144E+02 -.334E+02 -.140E+02 -.186E-04 -.282E-03 -.774E-03
0.192E+03 -.653E+02 -.187E+04 -.233E+03 0.523E+02 0.186E+04 0.409E+02 0.124E+02 0.927E+01 0.208E-03 -.245E-03 -.671E-03
-.222E+03 0.228E+03 -.176E+04 0.252E+03 -.248E+03 0.178E+04 -.305E+02 0.188E+02 -.214E+02 -.214E-03 0.217E-03 -.772E-03
0.268E+03 0.131E+03 -.174E+04 -.314E+03 -.140E+03 0.173E+04 0.422E+02 0.619E+01 0.161E+02 0.276E-03 -.104E-03 -.809E-03
-.443E+02 0.621E+02 -.195E+04 0.400E+02 -.602E+02 0.197E+04 0.726E+01 -.175E+01 -.145E+02 0.348E-04 -.516E-04 -.857E-03
-----------------------------------------------------------------------------------------------
-.378E+02 0.477E+00 0.174E+02 0.284E-13 0.689E-12 0.107E-10 0.378E+02 -.477E+00 -.175E+02 0.267E-03 -.547E-03 0.728E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.95571 6.34372 0.07109 -0.001142 0.001310 -0.155678
9.56999 8.74447 0.07106 0.004971 0.010079 -0.154336
8.18444 6.34379 0.07226 0.009378 0.004687 -0.121534
6.79848 8.74461 0.07222 0.005322 0.010823 -0.122107
12.34114 3.94309 0.07103 -0.007558 -0.001385 -0.155085
10.95584 1.54350 0.07066 0.003299 0.014444 -0.161629
9.57055 3.94319 0.07117 0.012829 0.001236 -0.149956
2.64030 1.54301 0.07055 -0.004771 0.008956 -0.172382
15.11327 8.74457 0.07214 0.001864 0.010738 -0.120662
13.72700 6.34373 0.07201 -0.007499 0.004674 -0.132194
12.34129 8.74413 0.07197 -0.005616 0.004992 -0.133959
5.41244 6.34391 0.07137 0.004630 0.005306 -0.140272
8.18437 1.54302 0.07110 0.008433 0.006614 -0.152300
6.79859 3.94314 0.07234 0.009180 0.001514 -0.116905
5.41210 1.54285 0.07209 -0.002193 0.001882 -0.130187
4.02605 3.94290 0.07205 -0.003948 -0.005509 -0.130475
12.34151 7.14373 2.34844 -0.000106 -0.003062 0.090046
10.95568 4.74282 2.34840 -0.001057 -0.012665 0.088242
9.56957 7.14480 2.34784 -0.009465 0.015367 0.085654
13.72929 4.74371 2.34865 0.027126 0.002251 0.081542
10.95543 9.54377 2.34893 -0.003464 -0.005341 0.103881
4.02767 2.34328 2.34905 0.019492 0.000704 0.096745
8.18446 9.54391 2.34721 0.006593 0.000867 0.058792
12.34206 2.34254 2.34738 0.006959 -0.012926 0.072441
8.18161 4.74411 2.35076 -0.041913 0.014802 0.141831
6.79639 7.14156 2.35173 -0.034611 -0.036016 0.165779
5.41191 4.74393 2.35221 -0.005741 0.008461 0.158620
15.11451 7.14172 2.35094 0.025641 -0.032687 0.143819
9.56939 2.34304 2.34875 -0.006830 -0.001310 0.091524
13.72681 9.54324 2.34843 -0.010043 -0.018723 0.091246
6.79684 2.34325 2.34930 -0.021488 0.002134 0.110691
16.49925 9.54139 2.35007 0.002542 -0.060972 0.133557
5.41624 3.13833 4.61345 -0.010004 -0.010565 0.007846
4.02914 5.53770 4.61423 -0.048900 -0.021124 -0.047292
2.63929 3.13660 4.59748 -0.026652 -0.004007 0.014915
12.33801 5.53163 4.59648 -0.006927 -0.003765 0.038177
6.79914 0.73742 4.60069 0.009141 0.007965 0.045918
10.95238 7.93436 4.60074 -0.001146 -0.008985 0.044765
4.02331 0.73612 4.59891 -0.001512 0.000411 0.042693
13.72428 7.93837 4.59977 0.006669 0.008907 0.057453
9.56713 5.53253 4.60080 0.004129 -0.018727 0.064003
8.18215 3.14103 4.60507 0.033370 -0.007669 0.046437
6.79153 5.53843 4.62419 -0.013998 0.024123 0.069488
10.95274 3.13358 4.60251 -0.013560 0.020342 0.084024
8.18163 7.93663 4.59997 0.011180 0.013848 0.058553
1.24950 0.73593 4.59725 0.001445 0.001443 0.042696
5.41112 7.92655 4.61902 0.012880 -0.085875 0.195667
9.57023 0.73946 4.59592 -0.002690 -0.002547 0.051734
6.81055 3.91053 6.92111 -0.029147 -0.040014 -0.118837
5.40766 1.51609 6.90146 0.015300 0.050531 0.004797
4.00942 3.90739 6.89443 -0.006741 -0.094809 -0.166208
8.18148 1.52209 6.90829 -0.014462 0.039390 0.032045
5.39822 6.33101 6.93973 -0.063105 -0.218620 0.068204
15.09857 8.74560 6.89424 0.009054 -0.002916 0.011603
13.69830 6.33273 6.88796 -0.021163 -0.009898 -0.068434
12.33223 8.72973 6.90345 0.003923 0.012168 -0.019895
2.63499 1.52197 6.90098 0.014772 0.022999 -0.001750
12.33291 3.92363 6.90197 0.002821 -0.000827 0.002629
10.95430 1.52656 6.90700 -0.014060 0.011601 -0.022795
9.57371 3.92252 6.92418 -0.056666 -0.001086 0.061705
9.56701 8.72621 6.90390 -0.005897 -0.000183 -0.023837
8.20345 6.33171 6.90853 -0.060449 -0.073792 0.105110
6.80611 8.73889 6.90114 -0.013177 -0.008648 0.013218
10.95197 6.32634 6.90677 -0.007542 -0.007089 -0.021788
8.79965 3.23985 9.19915 0.499373 -0.021068 1.487382
8.36018 5.61121 9.04717 -0.077260 -0.150474 0.672733
5.70316 5.16392 9.43323 -0.614995 0.167670 -0.194258
5.49664 6.67327 9.43642 0.335163 1.375650 0.620383
8.33849 5.59766 10.08685 1.528693 2.941011 -0.795053
5.03133 5.89781 9.13504 0.039710 -0.556350 -0.596334
8.92823 3.32438 10.25008 -1.048171 -1.030293 -1.847115
6.52261 4.25752 10.16379 -3.234123 -2.394798 -1.052982
7.79597 4.34659 10.79116 2.883909 0.134825 1.567652
-----------------------------------------------------------------------------------
total drift: 0.000019 -0.000432 0.008406
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.0257224630 eV
energy without entropy= -455.0257498949 energy(sigma->0) = -455.02573161
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.376 0.216 7.203 7.795
2 0.376 0.216 7.203 7.795
3 0.376 0.216 7.203 7.795
4 0.376 0.216 7.203 7.795
5 0.376 0.216 7.205 7.796
6 0.376 0.215 7.206 7.797
7 0.376 0.216 7.205 7.797
8 0.375 0.216 7.204 7.795
9 0.376 0.216 7.203 7.795
10 0.376 0.216 7.204 7.795
11 0.376 0.216 7.203 7.795
12 0.377 0.215 7.204 7.796
13 0.376 0.216 7.204 7.795
14 0.376 0.216 7.203 7.795
15 0.376 0.216 7.203 7.795
16 0.376 0.216 7.203 7.795
17 0.367 0.276 7.198 7.841
18 0.367 0.276 7.197 7.840
19 0.367 0.276 7.199 7.841
20 0.366 0.275 7.201 7.842
21 0.367 0.276 7.198 7.841
22 0.366 0.276 7.198 7.840
23 0.366 0.276 7.200 7.842
24 0.367 0.276 7.197 7.840
25 0.366 0.275 7.201 7.841
26 0.366 0.275 7.198 7.839
27 0.366 0.275 7.199 7.839
28 0.366 0.275 7.198 7.839
29 0.367 0.276 7.196 7.839
30 0.367 0.276 7.198 7.841
31 0.366 0.275 7.198 7.840
32 0.366 0.275 7.201 7.842
33 0.365 0.273 7.198 7.835
34 0.365 0.273 7.200 7.838
35 0.366 0.273 7.198 7.837
36 0.366 0.274 7.197 7.837
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.198 7.836
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.198 7.837
41 0.365 0.272 7.200 7.838
42 0.365 0.272 7.198 7.836
43 0.365 0.272 7.197 7.835
44 0.365 0.273 7.200 7.838
45 0.366 0.272 7.202 7.840
46 0.366 0.273 7.198 7.837
47 0.366 0.275 7.191 7.832
48 0.366 0.273 7.199 7.838
49 0.370 0.211 7.218 7.800
50 0.376 0.214 7.202 7.792
51 0.372 0.209 7.217 7.799
52 0.376 0.218 7.202 7.796
53 0.358 0.239 7.167 7.764
54 0.375 0.214 7.208 7.797
55 0.373 0.211 7.211 7.796
56 0.376 0.215 7.201 7.793
57 0.376 0.216 7.201 7.792
58 0.376 0.215 7.202 7.793
59 0.376 0.215 7.202 7.792
60 0.378 0.220 7.207 7.806
61 0.376 0.216 7.200 7.793
62 0.381 0.222 7.214 7.818
63 0.375 0.214 7.207 7.796
64 0.376 0.216 7.201 7.793
65 1.057 0.541 0.280 1.878
66 1.077 0.598 0.299 1.974
67 1.123 0.813 0.347 2.283
68 1.210 0.677 0.379 2.266
69 0.148 0.644 0.000 0.793
70 0.148 0.638 0.000 0.786
71 0.152 0.628 0.000 0.780
72 0.150 0.644 0.000 0.795
73 0.510 0.691 0.122 1.323
--------------------------------------------------
tot 29.29 21.57 462.29 513.15
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): 5706.052
User time (sec): 4757.273
System time (sec): 948.779
Elapsed time (sec): 5708.107
Maximum memory used (kb): 217412.
Average memory used (kb): N/A
Minor page faults: 219991
Major page faults: 0
Voluntary context switches: 3516