iterations/neb0_image05_iter14_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.18 10:34:30
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 17 2.80 19 2.80
18 2.80
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 2.79 19 2.80
21 2.80
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 2.79 25 2.80
26 2.80
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 2.79 32 2.80
26 2.81
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 2.80 18 2.80
20 2.80
6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.80 29 2.80
32 2.81
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 2.80 29 2.80
25 2.81
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 2.80 23 2.80
22 2.80
9 0.908 0.911 0.002- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 30 2.80 32 2.80
28 2.80
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 2.80 20 2.80
28 2.80
11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 9 2.77 13 2.77 30 2.80 17 2.80
21 2.80
12 0.158 0.661 0.002- 3 2.77 4 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.80 26 2.80
27 2.80
13 0.658 0.161 0.002- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.80 30 2.80
31 2.80
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 2.80 25 2.80
27 2.80
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 2.80 31 2.80
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 10 2.77 14 2.77 12 2.77 20 2.79 22 2.80
27 2.80
17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.76 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77
28 2.77 10 2.80 11 2.80 1 2.80
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 2.78 20 2.78
25 2.78 7 2.80 5 2.80 1 2.80
19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 41 2.77 17 2.77 25 2.77 26 2.78
18 2.78 3 2.79 2 2.80 1 2.80
20 0.992 0.494 0.081- 36 2.76 34 2.76 35 2.76 28 2.77 27 2.77 22 2.77 17 2.77 24 2.77
18 2.78 16 2.79 10 2.80 5 2.80
21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.76 19 2.77 23 2.77 30 2.77 22 2.77 17 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 39 2.76 33 2.77 31 2.77 27 2.77 21 2.77 20 2.77 23 2.77
24 2.77 15 2.80 16 2.80 8 2.80
23 0.242 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 2.78 4 2.79 2 2.79 8 2.80
24 0.992 0.244 0.081- 35 2.75 46 2.76 44 2.77 23 2.77 18 2.77 22 2.77 29 2.77 20 2.77
32 2.78 8 2.80 6 2.80 5 2.80
25 0.491 0.494 0.081- 41 2.75 42 2.76 26 2.77 27 2.77 31 2.77 43 2.77 19 2.77 29 2.78
18 2.78 14 2.80 3 2.80 7 2.81
26 0.241 0.744 0.081- 45 2.75 28 2.76 27 2.76 25 2.77 32 2.77 47 2.77 43 2.77 19 2.78
23 2.78 12 2.80 3 2.80 4 2.81
27 0.241 0.494 0.081- 34 2.76 33 2.76 26 2.76 28 2.76 20 2.77 25 2.77 43 2.77 22 2.77
31 2.77 14 2.80 16 2.80 12 2.80
28 0.992 0.744 0.081- 40 2.76 34 2.76 26 2.76 27 2.76 20 2.77 32 2.77 47 2.77 17 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.741 0.244 0.081- 48 2.76 44 2.76 42 2.76 18 2.77 31 2.77 30 2.77 24 2.77 25 2.78
32 2.78 13 2.80 7 2.80 6 2.80
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 2.78 11 2.80 9 2.80 13 2.80
31 0.491 0.244 0.081- 37 2.76 33 2.76 42 2.76 22 2.77 27 2.77 21 2.77 25 2.77 29 2.77
30 2.77 15 2.80 14 2.80 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.75 26 2.77 28 2.77 23 2.77 30 2.77 24 2.78 29 2.78
47 2.79 9 2.80 4 2.80 6 2.81
33 0.325 0.327 0.159- 31 2.76 27 2.76 22 2.77 43 2.77 42 2.77 37 2.77 34 2.77 39 2.78
35 2.78 51 2.78 49 2.80 50 2.80
34 0.075 0.577 0.159- 27 2.76 47 2.76 20 2.76 28 2.76 43 2.77 35 2.77 33 2.77 36 2.77
40 2.77 55 2.79 51 2.80 53 2.82
35 0.075 0.327 0.158- 24 2.75 22 2.76 20 2.76 36 2.77 34 2.77 39 2.77 51 2.77 44 2.77
46 2.77 33 2.78 58 2.80 57 2.81
36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.76 35 2.77 44 2.77 41 2.77 38 2.77 34 2.77
55 2.78 40 2.78 64 2.81 58 2.81
37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.76 40 2.77 48 2.77 33 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 2.76 45 2.77 40 2.77 36 2.77 41 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 46 2.77 38 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.825 0.827 0.158- 17 2.76 28 2.76 30 2.76 37 2.77 38 2.77 47 2.77 48 2.77 34 2.77
36 2.78 55 2.79 54 2.79 56 2.80
41 0.575 0.576 0.158- 25 2.75 18 2.76 42 2.76 44 2.77 36 2.77 19 2.77 38 2.77 45 2.78
43 2.78 62 2.80 64 2.80 60 2.83
42 0.575 0.327 0.159- 29 2.76 25 2.76 31 2.76 41 2.76 44 2.77 33 2.77 48 2.77 37 2.77
43 2.78 49 2.79 52 2.81 60 2.82
43 0.324 0.577 0.159- 47 2.75 34 2.77 27 2.77 33 2.77 26 2.77 45 2.77 25 2.77 42 2.78
41 2.78 62 2.80 49 2.81 53 2.82
44 0.825 0.327 0.159- 29 2.76 24 2.77 48 2.77 18 2.77 41 2.77 42 2.77 36 2.77 46 2.77
35 2.77 58 2.79 59 2.80 60 2.82
45 0.325 0.827 0.158- 26 2.75 19 2.76 23 2.77 38 2.77 47 2.77 39 2.77 43 2.77 46 2.77
41 2.78 63 2.80 61 2.80 62 2.81
46 0.075 0.077 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 35 2.77 45 2.77 39 2.77
47 2.78 57 2.80 59 2.80 63 2.80
47 0.076 0.825 0.159- 43 2.75 34 2.76 26 2.77 45 2.77 28 2.77 40 2.77 46 2.78 54 2.79
63 2.79 32 2.79 48 2.79 53 2.82
48 0.825 0.077 0.158- 32 2.75 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77
47 2.79 54 2.80 59 2.80 52 2.81
49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.77 62 2.79 42 2.79 53 2.79 33 2.80 51 2.80
43 2.81
50 0.409 0.158 0.237- 56 2.76 51 2.76 61 2.77 49 2.77 52 2.77 57 2.77 39 2.80 37 2.80
33 2.80
51 0.159 0.406 0.237- 57 2.75 50 2.76 58 2.76 35 2.77 33 2.78 53 2.78 49 2.80 34 2.80
55 2.80
52 0.659 0.159 0.238- 49 2.75 54 2.75 60 2.77 56 2.77 50 2.77 59 2.77 37 2.80 48 2.81
42 2.81
53 0.158 0.658 0.239- 68 2.54 67 2.77 55 2.78 51 2.78 49 2.79 54 2.79 63 2.80 62 2.81
43 2.82 47 2.82 34 2.82
54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.79 55 2.79 40 2.79 63 2.79 53 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 2.78 40 2.79 54 2.79 34 2.79
51 2.80
56 0.658 0.909 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80
37 2.81
57 0.159 0.159 0.237- 51 2.75 63 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 0.237- 51 2.76 60 2.76 59 2.77 55 2.77 64 2.77 57 2.77 44 2.79 35 2.80
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 2.80 48 2.80
44 2.80
60 0.659 0.409 0.239- 65 2.58 49 2.76 58 2.76 59 2.77 52 2.77 62 2.77 64 2.77 42 2.82
44 2.82 41 2.83
61 0.409 0.909 0.238- 62 2.76 63 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.80 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.25 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 43 2.80 41 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 47 2.79 54 2.79 45 2.80 46 2.80
53 2.80
64 0.659 0.659 0.238- 55 2.75 62 2.75 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.81
38 2.81
65 0.624 0.338 0.320- 71 0.89 66 2.39 60 2.58
66 0.461 0.581 0.311- 69 1.11 62 2.25 65 2.39
67 0.244 0.534 0.325- 70 1.05 72 1.53 68 1.56 53 2.77
68 0.143 0.695 0.326- 70 0.97 67 1.56 53 2.54
69 0.458 0.599 0.348- 66 1.11
70 0.146 0.613 0.313- 68 0.97 67 1.05
71 0.632 0.337 0.351- 65 0.89
72 0.366 0.429 0.354- 67 1.53
73 0.474 0.460 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)
0.658044020 0.660869940 0.001990420
0.408037300 0.910973500 0.001988850
0.408135140 0.660904420 0.002107550
0.158063800 0.910993560 0.002104500
0.907985220 0.410824470 0.001989920
0.908003110 0.161023530 0.001958480
0.658211710 0.410849870 0.002002930
0.157976060 0.160918800 0.001933710
0.907995570 0.910989780 0.002103390
0.907949440 0.660894110 0.002076190
0.657978690 0.910893820 0.002071730
0.158072830 0.660919750 0.002032910
0.658120850 0.160912440 0.001997820
0.408163770 0.410844050 0.002119200
0.408026410 0.160861670 0.002084670
0.158040100 0.410772070 0.002081200
0.741395300 0.744163710 0.081000080
0.741454060 0.494041900 0.080998450
0.491190700 0.744431280 0.080961650
0.991722590 0.494240370 0.080993090
0.491380560 0.994098420 0.081047540
0.241617850 0.244229690 0.081043160
0.241504750 0.994156260 0.080887440
0.991575220 0.244045140 0.080919230
0.490812830 0.494375520 0.081198810
0.241275330 0.743674690 0.081293290
0.241265360 0.494299050 0.081301550
0.991897370 0.743715370 0.081215400
0.741307920 0.244183040 0.081020170
0.741385570 0.993951290 0.081002880
0.491097190 0.244234540 0.081075410
0.991781620 0.993460060 0.081155890
0.325268830 0.326967500 0.158739620
0.075032800 0.576725240 0.158616190
0.074841150 0.326846310 0.158241150
0.825004330 0.576272840 0.158232540
0.575140770 0.077029490 0.158386240
0.574957310 0.826476510 0.158385370
0.324799780 0.076823180 0.158318450
0.824763910 0.827005880 0.158376840
0.575164420 0.576233730 0.158446410
0.574918480 0.327220380 0.158526560
0.324263520 0.577171430 0.159220970
0.824824260 0.326676520 0.158532340
0.324915640 0.826865150 0.158390650
0.074614570 0.076844580 0.158263700
0.075912590 0.825124400 0.159352390
0.824921490 0.077159440 0.158243610
0.410887750 0.407194960 0.237883540
0.408989660 0.158403890 0.237476900
0.158701410 0.406469890 0.236888120
0.658677870 0.159044790 0.237854760
0.157865570 0.657965310 0.239022120
0.906791060 0.910955440 0.237267660
0.905938110 0.659690380 0.236858100
0.657981630 0.909447720 0.237497750
0.158673670 0.158824110 0.237453470
0.908303830 0.408826640 0.237497170
0.908690670 0.159234660 0.237610840
0.659079060 0.408573900 0.238546450
0.408723460 0.908979350 0.237509500
0.410212130 0.659250560 0.237843190
0.158994480 0.910235280 0.237502100
0.658594170 0.659019160 0.237608180
0.623547960 0.338480400 0.319965170
0.460695980 0.581214550 0.310712940
0.244104270 0.534391130 0.324525160
0.143456240 0.695244960 0.325533880
0.458272310 0.598822880 0.348484820
0.145831860 0.612618190 0.313035580
0.632113510 0.337327780 0.350591870
0.366269280 0.429355700 0.353661050
0.473956180 0.459559080 0.370920510
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)
0.65804402 0.66086994 0.00199042
0.40803730 0.91097350 0.00198885
0.40813514 0.66090442 0.00210755
0.15806380 0.91099356 0.00210450
0.90798522 0.41082447 0.00198992
0.90800311 0.16102353 0.00195848
0.65821171 0.41084987 0.00200293
0.15797606 0.16091880 0.00193371
0.90799557 0.91098978 0.00210339
0.90794944 0.66089411 0.00207619
0.65797869 0.91089382 0.00207173
0.15807283 0.66091975 0.00203291
0.65812085 0.16091244 0.00199782
0.40816377 0.41084405 0.00211920
0.40802641 0.16086167 0.00208467
0.15804010 0.41077207 0.00208120
0.74139530 0.74416371 0.08100008
0.74145406 0.49404190 0.08099845
0.49119070 0.74443128 0.08096165
0.99172259 0.49424037 0.08099309
0.49138056 0.99409842 0.08104754
0.24161785 0.24422969 0.08104316
0.24150475 0.99415626 0.08088744
0.99157522 0.24404514 0.08091923
0.49081283 0.49437552 0.08119881
0.24127533 0.74367469 0.08129329
0.24126536 0.49429905 0.08130155
0.99189737 0.74371537 0.08121540
0.74130792 0.24418304 0.08102017
0.74138557 0.99395129 0.08100288
0.49109719 0.24423454 0.08107541
0.99178162 0.99346006 0.08115589
0.32526883 0.32696750 0.15873962
0.07503280 0.57672524 0.15861619
0.07484115 0.32684631 0.15824115
0.82500433 0.57627284 0.15823254
0.57514077 0.07702949 0.15838624
0.57495731 0.82647651 0.15838537
0.32479978 0.07682318 0.15831845
0.82476391 0.82700588 0.15837684
0.57516442 0.57623373 0.15844641
0.57491848 0.32722038 0.15852656
0.32426352 0.57717143 0.15922097
0.82482426 0.32667652 0.15853234
0.32491564 0.82686515 0.15839065
0.07461457 0.07684458 0.15826370
0.07591259 0.82512440 0.15935239
0.82492149 0.07715944 0.15824361
0.41088775 0.40719496 0.23788354
0.40898966 0.15840389 0.23747690
0.15870141 0.40646989 0.23688812
0.65867787 0.15904479 0.23785476
0.15786557 0.65796531 0.23902212
0.90679106 0.91095544 0.23726766
0.90593811 0.65969038 0.23685810
0.65798163 0.90944772 0.23749775
0.15867367 0.15882411 0.23745347
0.90830383 0.40882664 0.23749717
0.90869067 0.15923466 0.23761084
0.65907906 0.40857390 0.23854645
0.40872346 0.90897935 0.23750950
0.41021213 0.65925056 0.23784319
0.15899448 0.91023528 0.23750210
0.65859417 0.65901916 0.23760818
0.62354796 0.33848040 0.31996517
0.46069598 0.58121455 0.31071294
0.24410427 0.53439113 0.32452516
0.14345624 0.69524496 0.32553388
0.45827231 0.59882288 0.34848482
0.14583186 0.61261819 0.31303558
0.63211351 0.33732778 0.35059187
0.36626928 0.42935570 0.35366105
0.47395618 0.45955908 0.37092051
position of ions in cartesian coordinates (Angst):
10.95916573 6.34536649 0.05782650
9.57380287 8.74674481 0.05778089
8.18864252 6.34569755 0.06122941
6.80248329 8.74693742 0.06114080
12.34412419 3.94454592 0.05781198
10.95956386 1.54607321 0.05689857
9.57505148 3.94478980 0.05818995
2.64350962 1.54506764 0.05617894
15.11687964 8.74690112 0.06110856
13.72997571 6.34559856 0.06031833
12.34443596 8.74597976 0.06018876
5.41631208 6.34584474 0.05906094
8.18852882 1.54500658 0.05804149
6.80276312 3.94473392 0.06156787
5.41547574 1.54451911 0.06056469
4.02926839 3.94404280 0.06046388
12.34500763 7.14511461 2.35324780
10.95912170 4.74356106 2.35320044
9.57249793 7.14768370 2.35213131
13.73492366 4.74546668 2.35304472
10.95861985 9.54487172 2.35462663
4.03266729 2.34498015 2.35449938
8.18859277 9.54542707 2.34997534
12.34634538 2.34320819 2.35089891
8.18213726 4.74676433 2.35902139
6.79751750 7.14041927 2.36176626
5.41500592 4.74603010 2.36200623
15.11981327 7.14080986 2.35950336
9.57242170 2.34453224 2.35383146
13.72958438 9.54345904 2.35332915
6.79864626 2.34502672 2.35543632
16.50297682 9.53874248 2.35777446
5.41875000 3.13939021 4.61176904
4.02892777 5.53744813 4.60818310
2.64161195 3.13822660 4.59728729
12.34127804 5.53310439 4.59703714
6.80353628 0.73960142 4.60150250
10.95602333 7.93544392 4.60147723
4.02688750 0.73762052 4.59953304
13.72853825 7.94052669 4.60122941
9.57111155 5.53272887 4.60325058
8.18799212 3.14181824 4.60557914
6.79459686 5.54173223 4.62575342
10.95565724 3.13659635 4.60574706
8.18599116 7.93917546 4.60163062
1.25322814 0.73782600 4.59794242
5.41566989 7.92246159 4.62957149
9.57355011 0.74084914 4.59735876
6.81273506 3.90969705 6.91109091
5.41253062 1.52092064 6.89927704
4.01275136 3.90273526 6.88217156
8.18435122 1.52707427 6.91025479
5.39763643 6.31747758 6.94416941
15.10333500 8.74657141 6.89319811
13.70100348 6.33404090 6.88129941
12.33645217 8.73209498 6.89988278
2.63963215 1.52495540 6.89859634
12.33658172 3.92536368 6.89986593
10.95727026 1.52889731 6.90316832
9.57205098 3.92293699 6.93035005
9.57035579 8.72759791 6.90022415
8.20250181 6.32981795 6.90991865
6.80859816 8.73965676 6.90000916
10.95500548 6.32759616 6.90309104
8.78956156 3.24993173 9.29576035
8.32962251 5.58055240 9.02696074
5.66872901 5.13097565 9.42823906
5.44453947 6.67541948 9.45754482
8.40036240 5.74961941 10.12432501
5.01284048 5.88207557 9.09443904
8.87813746 3.23886481 10.18553990
6.44090155 4.12247419 10.27470698
7.80224615 4.41247303 10.77613595
--------------------------------------------------------------------------------------------------------
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 4537 (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) : 0.4235213E+04 (-0.2539629E+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 249,
dipolmoment 0.000000 0.000000 -0.000225 electrons x Angstroem
Tr[quadrupol] -14243.746325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003782 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64860163
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407875.26507767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.57893685
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00298005
eigenvalues EBANDS = 2476.98769583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.21295908 eV
energy without entropy = 4235.21593913 energy(sigma->0) = 4235.21395243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.4337726E+04 (-0.3935879E+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 249,
dipolmoment 0.000000 0.000000 -0.000225 electrons x Angstroem
Tr[quadrupol] -14243.746325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003782 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64860163
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407875.26507767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.57893685
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00178465
eigenvalues EBANDS = -1860.73988893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.51343028 eV
energy without entropy = -102.51164563 energy(sigma->0) = -102.51283539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3234167E+03 (-0.3026670E+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 249,
dipolmoment 0.000000 0.000000 -0.000225 electrons x Angstroem
Tr[quadrupol] -14243.746325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003782 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64860163
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407875.26507767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.57893685
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01007136
eigenvalues EBANDS = -2184.16846486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.93015020 eV
energy without entropy = -425.94022156 energy(sigma->0) = -425.93350732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.8618540E+01 (-0.8496348E+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 249,
dipolmoment 0.000000 0.000000 -0.000225 electrons x Angstroem
Tr[quadrupol] -14243.746325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003782 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64860163
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407875.26507767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.57893685
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01441707
eigenvalues EBANDS = -2192.79135105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.54869069 eV
energy without entropy = -434.56310775 energy(sigma->0) = -434.55349638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.2942922E+00 (-0.2934849E+00)
number of electron 674.0000010 magnetization 69.7933344
augmentation part 188.6646442 magnetization 54.5628378
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000225 electrons x Angstroem
Tr[quadrupol] -14243.746325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99463E+01 rms(broyden)= 0.99459E+01
rms(prec ) = 0.10013E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64860163
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407875.26507767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.57893685
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01457275
eigenvalues EBANDS = -2193.08579898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.84298293 eV
energy without entropy = -434.85755568 energy(sigma->0) = -434.84784051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9713
total energy-change (2. order) : 0.5587736E+02 (-0.1136607E+02)
number of electron 674.0000011 magnetization 66.4292587
augmentation part 198.4743170 magnetization 48.2811118
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.023451 electrons x Angstroem
Tr[quadrupol] -14234.693529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 0.604842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67696E+01 rms(broyden)= 0.67694E+01
rms(prec ) = 0.69542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0563
1.0563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25720913
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407141.17954618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.73315946
PAW double counting = 52069.57297997 -50360.92760426
entropy T*S EENTRO = 0.00615213
eigenvalues EBANDS = -2788.84183140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.96562237 eV
energy without entropy = -378.97177449 energy(sigma->0) = -378.96767308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9905
total energy-change (2. order) :-0.1135371E+03 (-0.1540082E+02)
number of electron 674.0000011 magnetization 63.2754082
augmentation part 194.5461248 magnetization 52.8147018
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.521169 electrons x Angstroem
Tr[quadrupol] -14258.434933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007946 eV
added-field ion interaction -16.551902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89157E+01 rms(broyden)= 0.89155E+01
rms(prec ) = 0.99215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8852
1.4124 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.09253497
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407961.87511902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.36129459
PAW double counting = 57206.10317961 -55543.53654528
entropy T*S EENTRO = -0.00315405
eigenvalues EBANDS = -2005.05877352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.50272393 eV
energy without entropy = -492.49956988 energy(sigma->0) = -492.50167258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9791
total energy-change (2. order) : 0.1103196E+03 (-0.5757355E+01)
number of electron 674.0000011 magnetization 61.2291373
augmentation part 201.5248365 magnetization 46.2724740
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.271983 electrons x Angstroem
Tr[quadrupol] -14246.270899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002164 eV
added-field ion interaction 7.014965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32136E+01 rms(broyden)= 0.32134E+01
rms(prec ) = 0.37888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9500
1.9125 0.6198 0.3178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.66518437
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407359.40767299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.81975795
PAW double counting = 60407.28301876 -58779.74328047
entropy T*S EENTRO = 0.00876948
eigenvalues EBANDS = -2491.22273830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.18310241 eV
energy without entropy = -382.19187189 energy(sigma->0) = -382.18602557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10284
total energy-change (2. order) :-0.1387486E+03 (-0.4871196E+01)
number of electron 674.0000011 magnetization 59.4183047
augmentation part 196.5720139 magnetization 46.5537061
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -3.373245 electrons x Angstroem
Tr[quadrupol] -14242.125360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.332889 eV
added-field ion interaction -16.551003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90400E+01 rms(broyden)= 0.90397E+01
rms(prec ) = 0.12536E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8337
2.1644 0.7231 0.3146 0.1327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.76849183
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407305.00107613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.24031492
PAW double counting = 61301.76475328 -59678.44527437
entropy T*S EENTRO = -0.00722710
eigenvalues EBANDS = -2654.66555058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -520.93170937 eV
energy without entropy = -520.92448227 energy(sigma->0) = -520.92930034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10379
total energy-change (2. order) : 0.1369684E+03 (-0.3154119E+01)
number of electron 674.0000011 magnetization 58.1256029
augmentation part 201.3779782 magnetization 40.5629347
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.631227 electrons x Angstroem
Tr[quadrupol] -14247.931612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011657 eV
added-field ion interaction 14.397218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33786E+01 rms(broyden)= 0.33782E+01
rms(prec ) = 0.37995E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7509
2.2252 0.7493 0.3914 0.2822 0.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.03794480
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407418.03607201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.86480020
PAW double counting = 62115.31811494 -60499.45885552
entropy T*S EENTRO = 0.00906383
eigenvalues EBANDS = -2433.11214030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.96328528 eV
energy without entropy = -383.97234911 energy(sigma->0) = -383.96630655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9800
total energy-change (2. order) : 0.9127444E+01 (-0.6645228E+00)
number of electron 674.0000011 magnetization 57.3294900
augmentation part 201.2545354 magnetization 40.4903816
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.051147 electrons x Angstroem
Tr[quadrupol] -14246.927894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -0.556158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16810E+01 rms(broyden)= 0.16809E+01
rms(prec ) = 0.18657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7063
2.0100 0.7433 0.7433 0.3176 0.3176 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09614871
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407426.72529471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.61778819
PAW double counting = 62338.40361755 -60723.47195673
entropy T*S EENTRO = 0.00396107
eigenvalues EBANDS = -2397.17396406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.83584119 eV
energy without entropy = -374.83980227 energy(sigma->0) = -374.83716155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) :-0.4431639E+01 (-0.4919126E+00)
number of electron 674.0000011 magnetization 56.0808259
augmentation part 200.9140216 magnetization 39.6421915
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.190551 electrons x Angstroem
Tr[quadrupol] -14245.945150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001062 eV
added-field ion interaction -2.640541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13595E+01 rms(broyden)= 0.13594E+01
rms(prec ) = 0.14496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6902
1.9949 0.8003 0.8003 0.5104 0.3097 0.3097 0.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.01078013
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407418.49605598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.72188997
PAW double counting = 61847.08573784 -60225.30078359
entropy T*S EENTRO = -0.00346745
eigenvalues EBANDS = -2411.69944002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.26748032 eV
energy without entropy = -379.26401287 energy(sigma->0) = -379.26632450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10141
total energy-change (2. order) :-0.2676210E+01 (-0.1605151E+00)
number of electron 674.0000011 magnetization 53.9689488
augmentation part 200.7291942 magnetization 38.2253870
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.115827 electrons x Angstroem
Tr[quadrupol] -14246.763718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000392 eV
added-field ion interaction -1.259479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12853E+01 rms(broyden)= 0.12853E+01
rms(prec ) = 0.13566E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6923
2.0938 1.0095 0.6984 0.6984 0.3384 0.3384 0.1061 0.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.39251192
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407443.13449011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.62132326
PAW double counting = 61852.55284248 -60230.09685090
entropy T*S EENTRO = -0.00628716
eigenvalues EBANDS = -2389.68659826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94368999 eV
energy without entropy = -381.93740282 energy(sigma->0) = -381.94159427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10054
total energy-change (2. order) :-0.9053169E+00 (-0.5366399E-01)
number of electron 674.0000011 magnetization 51.9314202
augmentation part 200.5298404 magnetization 36.0200770
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.089476 electrons x Angstroem
Tr[quadrupol] -14248.126291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction -0.172056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95974E+00 rms(broyden)= 0.95973E+00
rms(prec ) = 0.99237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6928
2.1480 1.0772 0.7466 0.7466 0.5361 0.1061 0.3139 0.3139 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48009321
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407490.83603293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.45573282
PAW double counting = 62043.32723513 -60422.50844286
entropy T*S EENTRO = -0.00836432
eigenvalues EBANDS = -2341.17308669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84900687 eV
energy without entropy = -382.84064255 energy(sigma->0) = -382.84621876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10327
total energy-change (2. order) :-0.2617187E+01 (-0.4802214E-01)
number of electron 674.0000011 magnetization 48.1822939
augmentation part 200.4468969 magnetization 32.4037205
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.094419 electrons x Angstroem
Tr[quadrupol] -14249.088998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000261 eV
added-field ion interaction 0.381859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85870E+00 rms(broyden)= 0.85868E+00
rms(prec ) = 0.88782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7001
2.1610 1.1095 1.1095 0.6691 0.6691 0.1061 0.3165 0.3165 0.3262 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.03398139
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407521.20851401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.49069161
PAW double counting = 62086.19044791 -60466.03860836
entropy T*S EENTRO = -0.00407921
eigenvalues EBANDS = -2311.34397179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.46619368 eV
energy without entropy = -385.46211447 energy(sigma->0) = -385.46483394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11509
total energy-change (2. order) :-0.4956238E+01 (-0.1251564E+00)
number of electron 674.0000011 magnetization 43.6217902
augmentation part 200.3069461 magnetization 28.8403744
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.105610 electrons x Angstroem
Tr[quadrupol] -14250.241612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000326 eV
added-field ion interaction 0.742223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78621E+00 rms(broyden)= 0.78620E+00
rms(prec ) = 0.83028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7656
2.0928 2.0928 1.1547 0.6125 0.6125 0.6292 0.1061 0.3209 0.3209 0.2671
0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.39428008
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407559.44657029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.61757504
PAW double counting = 61986.40905398 -60365.84420424
entropy T*S EENTRO = -0.00538744
eigenvalues EBANDS = -2275.96103806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42243214 eV
energy without entropy = -390.41704471 energy(sigma->0) = -390.42063633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11998
total energy-change (2. order) :-0.5399954E+01 (-0.1994956E+00)
number of electron 674.0000011 magnetization 37.2548211
augmentation part 200.1509101 magnetization 23.5764020
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.168685 electrons x Angstroem
Tr[quadrupol] -14250.850237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000832 eV
added-field ion interaction -5.860574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64542E+00 rms(broyden)= 0.64540E+00
rms(prec ) = 0.67930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8675
2.9805 2.6621 1.1032 0.7773 0.6600 0.6600 0.1061 0.3228 0.3228 0.3490
0.2575 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.79097717
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407589.96144997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.48260899
PAW double counting = 61757.85881674 -60135.51263223
entropy T*S EENTRO = -0.01300380
eigenvalues EBANDS = -2242.88156197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.82238628 eV
energy without entropy = -395.80938248 energy(sigma->0) = -395.81805168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12670
total energy-change (2. order) :-0.6566270E+01 (-0.3653931E+00)
number of electron 674.0000011 magnetization 34.8846222
augmentation part 200.0448485 magnetization 23.6285543
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.220484 electrons x Angstroem
Tr[quadrupol] -14251.536064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001422 eV
added-field ion interaction -10.291600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69548E+00 rms(broyden)= 0.69547E+00
rms(prec ) = 0.71647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8771
3.7701 2.4556 0.9790 0.9790 0.6365 0.6365 0.1061 0.3416 0.3416 0.3461
0.3461 0.2571 0.2073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.35936108
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407609.59112454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.61726505
PAW double counting = 61480.39151586 -59855.72838471
entropy T*S EENTRO = -0.01920910
eigenvalues EBANDS = -2223.83193918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.38865675 eV
energy without entropy = -402.36944764 energy(sigma->0) = -402.38225371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.1725728E+01 (-0.6132707E-01)
number of electron 674.0000011 magnetization 31.9014530
augmentation part 200.0235093 magnetization 21.5643680
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.240478 electrons x Angstroem
Tr[quadrupol] -14251.584399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001692 eV
added-field ion interaction -12.659830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67238E+00 rms(broyden)= 0.67237E+00
rms(prec ) = 0.70054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8918
4.3748 2.3938 1.0340 1.0340 0.6213 0.6213 0.4789 0.4789 0.1061 0.3080
0.3080 0.2769 0.2412 0.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.99086186
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407609.25361452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.57114169
PAW double counting = 61456.02451588 -59831.26516647
entropy T*S EENTRO = -0.01380162
eigenvalues EBANDS = -2222.58218059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.11438498 eV
energy without entropy = -404.10058336 energy(sigma->0) = -404.10978444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11577
total energy-change (2. order) :-0.2481616E+01 (-0.8323018E-01)
number of electron 674.0000011 magnetization 25.4535953
augmentation part 199.9826646 magnetization 16.0727654
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.245231 electrons x Angstroem
Tr[quadrupol] -14251.673207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001759 eV
added-field ion interaction -12.178399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61988E+00 rms(broyden)= 0.61987E+00
rms(prec ) = 0.65629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0414
6.5109 2.2418 1.1898 1.1898 0.7966 0.6854 0.6854 0.5732 0.1061 0.3190
0.3190 0.3424 0.2578 0.2081 0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.47222474
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407603.29070321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.70989090
PAW double counting = 61448.06582410 -59823.39039135
entropy T*S EENTRO = -0.00362670
eigenvalues EBANDS = -2229.57307843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.59600117 eV
energy without entropy = -406.59237447 energy(sigma->0) = -406.59479227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13175
total energy-change (2. order) :-0.3613732E+01 (-0.2257275E+00)
number of electron 674.0000011 magnetization 21.4359041
augmentation part 199.9795631 magnetization 14.3855515
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.248563 electrons x Angstroem
Tr[quadrupol] -14251.677006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001807 eV
added-field ion interaction -12.343849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55051E+00 rms(broyden)= 0.55050E+00
rms(prec ) = 0.57457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1607
8.6448 2.1523 1.4145 1.4145 0.8758 0.6942 0.6942 0.5923 0.1061 0.3927
0.3199 0.3199 0.2910 0.2602 0.2074 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.30672644
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407582.75559422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.69256708
PAW double counting = 61454.96671222 -59830.83273143
entropy T*S EENTRO = -0.02466878
eigenvalues EBANDS = -2249.97660279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.20973269 eV
energy without entropy = -410.18506391 energy(sigma->0) = -410.20150976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11673
total energy-change (2. order) :-0.1945734E+01 (-0.6803174E-01)
number of electron 674.0000011 magnetization 19.5085006
augmentation part 199.9669398 magnetization 14.5518200
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.204196 electrons x Angstroem
Tr[quadrupol] -14251.612704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001220 eV
added-field ion interaction -8.312848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55897E+00 rms(broyden)= 0.55896E+00
rms(prec ) = 0.56524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
9.3422 2.1658 1.4774 1.4774 0.8340 0.7052 0.7052 0.6101 0.1061 0.3955
0.3210 0.3210 0.2639 0.2639 0.2224 0.2092 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.33831491
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407560.23898558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.76010812
PAW double counting = 61462.66347099 -59838.98247862
entropy T*S EENTRO = -0.02981143
eigenvalues EBANDS = -2276.07994404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.15546686 eV
energy without entropy = -412.12565544 energy(sigma->0) = -412.14552972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10498
total energy-change (2. order) :-0.1110533E+01 (-0.1218518E-01)
number of electron 674.0000011 magnetization 18.7073492
augmentation part 199.9802772 magnetization 14.6634593
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.194233 electrons x Angstroem
Tr[quadrupol] -14251.381486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001104 eV
added-field ion interaction -7.327722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55353E+00 rms(broyden)= 0.55352E+00
rms(prec ) = 0.55990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0935
9.3848 2.1685 1.4784 1.4784 0.8340 0.7059 0.7059 0.6109 0.3930 0.3205
0.3205 0.1061 0.2636 0.2636 0.2047 0.1996 0.1646 0.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.32355777
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407545.82902120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.59812093
PAW double counting = 61439.23970217 -59815.57094930
entropy T*S EENTRO = -0.02267754
eigenvalues EBANDS = -2291.41859106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.26599946 eV
energy without entropy = -413.24332192 energy(sigma->0) = -413.25844028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10435
total energy-change (2. order) :-0.4275464E+00 (-0.3313388E-02)
number of electron 674.0000011 magnetization 17.2205091
augmentation part 199.9869748 magnetization 13.5292439
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.194412 electrons x Angstroem
Tr[quadrupol] -14251.275372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001106 eV
added-field ion interaction -7.334456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55496E+00 rms(broyden)= 0.55496E+00
rms(prec ) = 0.56272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0990
9.6866 2.1796 1.4755 1.4755 0.8564 0.7062 0.7062 0.6097 0.4326 0.4326
0.1061 0.3945 0.3206 0.3206 0.2738 0.2738 0.2346 0.2076 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.31682115
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407540.91512766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.16142576
PAW double counting = 61426.16879478 -59802.46044374
entropy T*S EENTRO = -0.01915644
eigenvalues EBANDS = -2296.35971853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.69354589 eV
energy without entropy = -413.67438946 energy(sigma->0) = -413.68716041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10933
total energy-change (2. order) :-0.2741365E+00 (-0.4111374E-02)
number of electron 674.0000011 magnetization 14.9614266
augmentation part 199.9816176 magnetization 11.9147674
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.190587 electrons x Angstroem
Tr[quadrupol] -14251.136287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001063 eV
added-field ion interaction -7.190169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56173E+00 rms(broyden)= 0.56173E+00
rms(prec ) = 0.57048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1200
10.2588 2.1845 1.4576 1.4576 0.7895 0.7895 0.8825 0.7015 0.7015 0.6135
0.4094 0.1061 0.3220 0.3220 0.2849 0.2849 0.2499 0.2076 0.1887 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.46115138
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407533.90283003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87032377
PAW double counting = 61409.13173069 -59785.37811258
entropy T*S EENTRO = -0.01100440
eigenvalues EBANDS = -2303.55279997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.96768237 eV
energy without entropy = -413.95667797 energy(sigma->0) = -413.96401424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11607
total energy-change (2. order) :-0.3306806E+00 (-0.6479850E-02)
number of electron 674.0000011 magnetization 10.3156727
augmentation part 199.9804497 magnetization 8.0444951
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.179137 electrons x Angstroem
Tr[quadrupol] -14250.947618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000939 eV
added-field ion interaction -6.758208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52859E+00 rms(broyden)= 0.52859E+00
rms(prec ) = 0.53453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
12.1043 2.1716 1.5962 1.5962 1.2831 1.2831 0.8296 0.6980 0.6980 0.6441
0.4885 0.1061 0.3194 0.3194 0.3412 0.3412 0.2559 0.2497 0.2074 0.1902
0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.89323651
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407524.00271723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49293809
PAW double counting = 61392.79824397 -59769.05453345
entropy T*S EENTRO = 0.00217203
eigenvalues EBANDS = -2313.84156167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29836296 eV
energy without entropy = -414.30053500 energy(sigma->0) = -414.29908697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12364
total energy-change (2. order) :-0.3135936E+00 (-0.1196599E-01)
number of electron 674.0000011 magnetization 7.5880744
augmentation part 199.9944538 magnetization 6.0486771
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.135531 electrons x Angstroem
Tr[quadrupol] -14250.388753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000537 eV
added-field ion interaction -3.899974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37026E+00 rms(broyden)= 0.37026E+00
rms(prec ) = 0.37614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3454
14.6489 2.0573 1.7494 1.7494 1.4099 1.4099 0.7542 0.7542 0.7157 0.6801
0.6801 0.5026 0.1061 0.3628 0.3199 0.3199 0.3083 0.2594 0.2469 0.2074
0.1901 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75187229
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407498.96108158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02580133
PAW double counting = 61378.45609876 -59754.87998601
entropy T*S EENTRO = 0.01290000
eigenvalues EBANDS = -2341.43142010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.61195653 eV
energy without entropy = -414.62485652 energy(sigma->0) = -414.61625652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11557
total energy-change (2. order) :-0.4620889E+00 (-0.5360194E-02)
number of electron 674.0000011 magnetization 7.2537297
augmentation part 200.0322400 magnetization 6.0529573
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.118396 electrons x Angstroem
Tr[quadrupol] -14249.467449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000410 eV
added-field ion interaction -3.053671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30142E+00 rms(broyden)= 0.30142E+00
rms(prec ) = 0.31989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4143
16.5019 1.8387 1.8387 1.9521 1.5858 1.5858 0.8858 0.8858 0.6748 0.6748
0.7091 0.5281 0.1061 0.3926 0.3205 0.3205 0.3297 0.3297 0.2581 0.2463
0.2074 0.1901 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.59830208
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407464.03923992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29020155
PAW double counting = 61438.41475680 -59815.56088259
entropy T*S EENTRO = 0.00828619
eigenvalues EBANDS = -2376.19932835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07404546 eV
energy without entropy = -415.08233165 energy(sigma->0) = -415.07680752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4178832E+00 (-0.3914967E-02)
number of electron 674.0000011 magnetization 6.5766138
augmentation part 200.0679529 magnetization 5.4164674
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.105082 electrons x Angstroem
Tr[quadrupol] -14248.909301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000323 eV
added-field ion interaction -1.769688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29584E+00 rms(broyden)= 0.29583E+00
rms(prec ) = 0.32089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
18.6241 2.0730 2.0730 1.8126 1.7342 1.7342 0.9722 0.9722 0.6789 0.6789
0.6383 0.6066 0.4879 0.1061 0.3201 0.3201 0.3605 0.3179 0.2583 0.2463
0.1901 0.2075 0.2123 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.88237234
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407440.66856929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69850790
PAW double counting = 61500.27087576 -59878.05948802
entropy T*S EENTRO = 0.01004517
eigenvalues EBANDS = -2400.03953133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49192869 eV
energy without entropy = -415.50197386 energy(sigma->0) = -415.49527708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10893
total energy-change (2. order) :-0.3556842E+00 (-0.3503227E-02)
number of electron 674.0000011 magnetization 5.0213912
augmentation part 200.1109988 magnetization 3.8793248
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.081206 electrons x Angstroem
Tr[quadrupol] -14248.193691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction -0.640728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22575E+00 rms(broyden)= 0.22574E+00
rms(prec ) = 0.24160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5483
20.6543 2.1480 2.1480 2.0079 2.0079 1.5220 1.0052 1.0052 0.6864 0.6864
0.6390 0.6390 0.5354 0.1061 0.3857 0.3201 0.3201 0.3359 0.3114 0.2589
0.2458 0.2074 0.1901 0.1663 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.01146187
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407413.71593854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.14343481
PAW double counting = 61543.96283890 -59922.28946812
entropy T*S EENTRO = 0.00892248
eigenvalues EBANDS = -2427.38272310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84761292 eV
energy without entropy = -415.85653540 energy(sigma->0) = -415.85058708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10560
total energy-change (2. order) :-0.2297205E+00 (-0.2285356E-02)
number of electron 674.0000011 magnetization 3.7636383
augmentation part 200.1536881 magnetization 2.9081944
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.053430 electrons x Angstroem
Tr[quadrupol] -14247.469641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction -0.262157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13576E+00 rms(broyden)= 0.13575E+00
rms(prec ) = 0.14130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5672
21.8776 2.2358 2.2358 2.0432 2.0432 1.4631 1.0128 1.0128 0.7011 0.7011
0.7133 0.7133 0.5690 0.4787 0.1061 0.3604 0.3201 0.3201 0.3151 0.2841
0.2582 0.2464 0.2074 0.1901 0.1665 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.39014254
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407386.64278852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68515881
PAW double counting = 61572.42761506 -59951.24271577
entropy T*S EENTRO = 0.00649014
eigenvalues EBANDS = -2454.11509445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07733341 eV
energy without entropy = -416.08382355 energy(sigma->0) = -416.07949679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10455
total energy-change (2. order) :-0.2120924E+00 (-0.1527131E-02)
number of electron 674.0000011 magnetization 2.7520526
augmentation part 200.1842482 magnetization 2.1643022
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.003408 electrons x Angstroem
Tr[quadrupol] -14246.948159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.148909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92136E-01 rms(broyden)= 0.92133E-01
rms(prec ) = 0.96295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5604
22.4535 2.4762 2.4762 1.9174 1.9174 1.4253 1.0318 1.0318 0.8138 0.8138
0.6923 0.6923 0.5970 0.5188 0.1061 0.3856 0.3203 0.3203 0.3314 0.3144
0.2582 0.2582 0.2444 0.2074 0.1901 0.1665 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50347404
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407368.14897217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33172027
PAW double counting = 61587.86314922 -59966.98775752
entropy T*S EENTRO = 0.00347895
eigenvalues EBANDS = -2472.26837736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28942579 eV
energy without entropy = -416.29290474 energy(sigma->0) = -416.29058544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10596
total energy-change (2. order) :-0.1541721E+00 (-0.1051537E-02)
number of electron 674.0000011 magnetization 2.0960400
augmentation part 200.1995056 magnetization 1.7336033
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.018839 electrons x Angstroem
Tr[quadrupol] -14246.508973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.104165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86103E-01 rms(broyden)= 0.86100E-01
rms(prec ) = 0.90201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
22.6713 2.5200 2.5200 1.8762 1.8762 1.4204 1.1113 1.1113 0.8281 0.8281
0.6888 0.6888 0.6164 0.4789 0.4789 0.1061 0.3200 0.3200 0.3367 0.3189
0.3010 0.2603 0.2459 0.2459 0.2074 0.1901 0.1665 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.75653767
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407352.47485901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08229639
PAW double counting = 61600.50410668 -59979.84979964
entropy T*S EENTRO = 0.00082646
eigenvalues EBANDS = -2488.87656524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44359790 eV
energy without entropy = -416.44442436 energy(sigma->0) = -416.44387339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10514
total energy-change (2. order) :-0.7020804E-01 (-0.5727211E-03)
number of electron 674.0000011 magnetization 1.3896207
augmentation part 200.2019264 magnetization 1.1714733
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.022515 electrons x Angstroem
Tr[quadrupol] -14246.165248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.454025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84535E-01 rms(broyden)= 0.84533E-01
rms(prec ) = 0.91403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
22.9713 2.6535 2.6535 1.6387 1.6387 1.5187 1.3197 1.3197 0.8352 0.8352
0.6900 0.6900 0.6518 0.5893 0.5893 0.1061 0.3880 0.3201 0.3201 0.3504
0.3160 0.2702 0.2580 0.2464 0.2074 0.1901 0.1818 0.1666 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.10639323
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407342.39604660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97613457
PAW double counting = 61600.27018456 -59979.62584216
entropy T*S EENTRO = -0.00043931
eigenvalues EBANDS = -2499.25804901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51380594 eV
energy without entropy = -416.51336663 energy(sigma->0) = -416.51365950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11078
total energy-change (2. order) :-0.7067561E-01 (-0.8079432E-03)
number of electron 674.0000011 magnetization 0.5825426
augmentation part 200.1942466 magnetization 0.5178681
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.015860 electrons x Angstroem
Tr[quadrupol] -14245.782524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.024247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62242E-01 rms(broyden)= 0.62241E-01
rms(prec ) = 0.66730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
23.5428 2.8432 2.8432 2.0179 1.4849 1.4849 1.2899 1.1386 0.9764 0.8632
0.8632 0.6927 0.6927 0.5855 0.5855 0.5069 0.1061 0.3606 0.3200 0.3200
0.3237 0.3127 0.2615 0.2566 0.2459 0.2074 0.1901 0.1714 0.1666 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.67662308
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407332.12064762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90873886
PAW double counting = 61583.44932328 -59962.58682989
entropy T*S EENTRO = -0.00040955
eigenvalues EBANDS = -2509.32513849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58448155 eV
energy without entropy = -416.58407201 energy(sigma->0) = -416.58434504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11372
total energy-change (2. order) :-0.9437587E-01 (-0.9497284E-03)
number of electron 674.0000011 magnetization -0.2347538
augmentation part 200.1885256 magnetization -0.1297795
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.013358 electrons x Angstroem
Tr[quadrupol] -14245.406495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.822779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50871E-01 rms(broyden)= 0.50869E-01
rms(prec ) = 0.52323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5476
24.1486 3.0231 3.0231 2.1233 1.6086 1.6086 1.5577 1.1231 1.1231 0.8537
0.8537 0.6925 0.6925 0.5972 0.5972 0.5969 0.1061 0.3886 0.3201 0.3201
0.3494 0.3138 0.2970 0.2585 0.2529 0.2465 0.2074 0.1901 0.1716 0.1661
0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47515684
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407320.90158678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81078328
PAW double counting = 61568.70966578 -59947.64890427
entropy T*S EENTRO = -0.00017882
eigenvalues EBANDS = -2520.53765223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67885742 eV
energy without entropy = -416.67867860 energy(sigma->0) = -416.67879781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11759
total energy-change (2. order) :-0.1122662E+00 (-0.1294971E-02)
number of electron 674.0000011 magnetization -0.4728177
augmentation part 200.1857457 magnetization -0.2158350
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.007973 electrons x Angstroem
Tr[quadrupol] -14244.937647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.467317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61255E-01 rms(broyden)= 0.61254E-01
rms(prec ) = 0.65440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5418
24.3542 3.7265 2.3645 2.3645 1.8195 1.5957 1.5957 1.1893 1.1893 0.8759
0.8759 0.6911 0.6911 0.6266 0.6266 0.5829 0.4633 0.1061 0.3201 0.3201
0.3546 0.3546 0.3158 0.2819 0.2588 0.2469 0.2460 0.2074 0.1901 0.1715
0.1662 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11969855
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407306.90700472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67608597
PAW double counting = 61566.06899337 -59944.92869980
entropy T*S EENTRO = 0.00014548
eigenvalues EBANDS = -2534.23420130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79112366 eV
energy without entropy = -416.79126914 energy(sigma->0) = -416.79117215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11233
total energy-change (2. order) :-0.5620476E-01 (-0.5898567E-03)
number of electron 674.0000011 magnetization -0.3990321
augmentation part 200.1857059 magnetization -0.1158147
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.002398 electrons x Angstroem
Tr[quadrupol] -14244.689335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.133398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55959E-01 rms(broyden)= 0.55958E-01
rms(prec ) = 0.58570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5404
24.3663 4.5792 2.4558 2.4558 1.7282 1.5539 1.5539 1.2541 1.2541 0.9062
0.9062 0.6924 0.6924 0.6678 0.6678 0.5595 0.5595 0.1061 0.3830 0.3201
0.3201 0.3545 0.3145 0.3003 0.2597 0.2533 0.2466 0.2074 0.1901 0.2227
0.1714 0.1662 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51898485
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407299.82004303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60495610
PAW double counting = 61569.71131128 -59948.57612456
entropy T*S EENTRO = 0.00060674
eigenvalues EBANDS = -2540.70087858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84732842 eV
energy without entropy = -416.84793515 energy(sigma->0) = -416.84753066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11446
total energy-change (2. order) :-0.4618694E-01 (-0.5205695E-03)
number of electron 674.0000011 magnetization -0.1925281
augmentation part 200.1850213 magnetization 0.0492076
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.016041 electrons x Angstroem
Tr[quadrupol] -14244.535580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.844479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49987E-01 rms(broyden)= 0.49987E-01
rms(prec ) = 0.52598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5259
24.3171 4.9952 2.5787 2.5787 1.5460 1.5460 1.6471 1.2996 1.2996 0.9352
0.9352 0.6941 0.6941 0.6918 0.6918 0.5745 0.5745 0.4124 0.1061 0.3201
0.3201 0.3498 0.3498 0.3148 0.2819 0.2588 0.2488 0.2457 0.2074 0.1901
0.1663 0.1650 0.1708 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.80789624
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407295.89978409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56677293
PAW double counting = 61568.92694665 -59947.74314819
entropy T*S EENTRO = 0.00033016
eigenvalues EBANDS = -2543.96638782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89351536 eV
energy without entropy = -416.89384552 energy(sigma->0) = -416.89362541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11637
total energy-change (2. order) :-0.3247370E-01 (-0.5084635E-03)
number of electron 674.0000011 magnetization -0.1434916
augmentation part 200.1824756 magnetization 0.0196775
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.031876 electrons x Angstroem
Tr[quadrupol] -14244.419832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.582992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25953E-01 rms(broyden)= 0.25952E-01
rms(prec ) = 0.26460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5322
24.4096 5.5529 2.6229 2.6229 1.5215 1.5215 1.5316 1.5316 1.5165 0.9697
0.9697 0.6955 0.6955 0.7276 0.7276 0.5987 0.5987 0.5890 0.1061 0.3997
0.3636 0.3201 0.3201 0.3150 0.3150 0.2693 0.2588 0.2460 0.2460 0.2074
0.1901 0.1715 0.1661 0.1660 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.06936100
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407293.31042835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55193145
PAW double counting = 61566.16750965 -59944.90969278
entropy T*S EENTRO = 0.00023715
eigenvalues EBANDS = -2545.90876597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92598906 eV
energy without entropy = -416.92622621 energy(sigma->0) = -416.92606811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11465
total energy-change (2. order) :-0.6456926E-01 (-0.3873766E-03)
number of electron 674.0000011 magnetization -0.1746411
augmentation part 200.1823648 magnetization -0.0556221
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.045977 electrons x Angstroem
Tr[quadrupol] -14244.308946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction -2.146069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19165E-01 rms(broyden)= 0.19165E-01
rms(prec ) = 0.19749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5675
24.5704 6.9348 2.6582 2.6582 1.8771 1.8771 1.5170 1.5170 1.2759 0.9942
0.9942 0.6942 0.6942 0.7616 0.7616 0.6781 0.6781 0.5743 0.5246 0.1061
0.3793 0.3201 0.3201 0.3557 0.3127 0.3127 0.2683 0.2585 0.2468 0.2443
0.2074 0.1901 0.1715 0.1661 0.1661 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.50625198
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407290.49983317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49240229
PAW double counting = 61566.39386651 -59945.12667843
entropy T*S EENTRO = 0.00009212
eigenvalues EBANDS = -2548.17051841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99055831 eV
energy without entropy = -416.99065043 energy(sigma->0) = -416.99058902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11726
total energy-change (2. order) :-0.8173171E-01 (-0.3568951E-03)
number of electron 674.0000011 magnetization -0.1786658
augmentation part 200.1822080 magnetization -0.0810988
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.058258 electrons x Angstroem
Tr[quadrupol] -14244.199810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction -2.545518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17034E-01 rms(broyden)= 0.17033E-01
rms(prec ) = 0.18148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6064
24.7188 8.6933 2.8106 2.8106 1.9306 1.9306 1.5468 1.5468 1.2233 1.0681
1.0681 0.6943 0.6943 0.7667 0.7667 0.7481 0.7481 0.5753 0.5753 0.1061
0.3906 0.3201 0.3201 0.3586 0.3285 0.3114 0.3026 0.2664 0.2583 0.2468
0.2444 0.2074 0.1901 0.1715 0.1661 0.1661 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.10676634
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407287.52070340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40821337
PAW double counting = 61568.82334602 -59947.58369156
entropy T*S EENTRO = 0.00011045
eigenvalues EBANDS = -2550.72019002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07229002 eV
energy without entropy = -417.07240047 energy(sigma->0) = -417.07232684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11690
total energy-change (2. order) :-0.1056250E+00 (-0.2734694E-03)
number of electron 674.0000011 magnetization -0.1169759
augmentation part 200.1840844 magnetization -0.0427618
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.068595 electrons x Angstroem
Tr[quadrupol] -14244.121624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction -2.792490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12826E-01 rms(broyden)= 0.12826E-01
rms(prec ) = 0.13693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6300
24.6574 10.2727 2.9401 2.9401 2.0246 1.5674 1.5674 1.6984 1.3201 1.1436
1.1436 0.9310 0.6944 0.6944 0.7718 0.7718 0.6141 0.6141 0.6206 0.4814
0.1061 0.3851 0.3597 0.3201 0.3201 0.3145 0.3145 0.2074 0.2748 0.2616
0.2576 0.2468 0.2437 0.1901 0.1715 0.1661 0.1661 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.85975550
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407285.23761314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30068131
PAW double counting = 61571.33031807 -59950.11985951
entropy T*S EENTRO = 0.00006586
eigenvalues EBANDS = -2552.72512192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17791504 eV
energy without entropy = -417.17798090 energy(sigma->0) = -417.17793700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11103
total energy-change (2. order) :-0.4393979E-01 (-0.8942005E-04)
number of electron 674.0000011 magnetization -0.0428457
augmentation part 200.1849615 magnetization 0.0027784
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.075678 electrons x Angstroem
Tr[quadrupol] -14244.106888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction -2.855063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75799E-02 rms(broyden)= 0.75794E-02
rms(prec ) = 0.79233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6391
24.4929 11.3521 3.0368 3.0368 2.3666 1.5656 1.5656 1.5016 1.5016 1.1129
1.1129 1.0217 0.7996 0.7996 0.6945 0.6945 0.6662 0.6662 0.5599 0.5599
0.1061 0.3939 0.3201 0.3201 0.3714 0.3510 0.3124 0.3124 0.2074 0.2684
0.2585 0.2507 0.2443 0.2451 0.1901 0.1715 0.1661 0.1661 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.79715244
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407284.72619271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25858799
PAW double counting = 61572.75364991 -59951.55943054
entropy T*S EENTRO = 0.00005207
eigenvalues EBANDS = -2553.15953278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22185483 eV
energy without entropy = -417.22190690 energy(sigma->0) = -417.22187219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10651
total energy-change (2. order) :-0.5379113E-02 (-0.2567805E-04)
number of electron 674.0000011 magnetization -0.0162150
augmentation part 200.1861636 magnetization 0.0047809
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.081274 electrons x Angstroem
Tr[quadrupol] -14244.125492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction -2.823693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42454E-02 rms(broyden)= 0.42449E-02
rms(prec ) = 0.46165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6240
24.4335 11.6521 3.0529 3.0529 2.4487 1.5611 1.5611 1.5899 1.5899 1.0725
1.0725 1.0588 0.8223 0.8223 0.6944 0.6944 0.6723 0.6723 0.5687 0.5404
0.5404 0.1061 0.3868 0.3201 0.3201 0.3629 0.3399 0.3108 0.3108 0.2074
0.2690 0.2586 0.2480 0.2454 0.2420 0.1901 0.1715 0.1661 0.1661 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.82849680
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407285.16533046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25446227
PAW double counting = 61574.39896970 -59953.22780786
entropy T*S EENTRO = 0.00001722
eigenvalues EBANDS = -2552.72990040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22723395 eV
energy without entropy = -417.22725116 energy(sigma->0) = -417.22723969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8581
total energy-change (2. order) :-0.7265918E-03 (-0.6547974E-05)
number of electron 674.0000011 magnetization 0.0043569
augmentation part 200.1863497 magnetization 0.0167459
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.084159 electrons x Angstroem
Tr[quadrupol] -14244.147643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000207 eV
added-field ion interaction -2.672815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29583E-02 rms(broyden)= 0.29580E-02
rms(prec ) = 0.35883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6174
24.3786 11.8784 3.0437 3.0437 2.5129 1.7562 1.7562 1.5566 1.5566 1.1591
1.0863 1.0863 0.8375 0.8375 0.6947 0.6947 0.7399 0.7399 0.6643 0.5804
0.5804 0.1061 0.3917 0.3871 0.3201 0.3201 0.3553 0.3141 0.3141 0.2947
0.2074 0.2675 0.2585 0.2477 0.2453 0.2420 0.1901 0.1715 0.1661 0.1661
0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.97936094
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407285.61313519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25538555
PAW double counting = 61574.79558920 -59953.63213686
entropy T*S EENTRO = -0.00001650
eigenvalues EBANDS = -2552.42686646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22796054 eV
energy without entropy = -417.22794404 energy(sigma->0) = -417.22795504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7791
total energy-change (2. order) :-0.4903172E-03 (-0.3040768E-05)
number of electron 674.0000011 magnetization 0.0071049
augmentation part 200.1857916 magnetization 0.0124476
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.087291 electrons x Angstroem
Tr[quadrupol] -14244.190058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000223 eV
added-field ion interaction -2.251406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19989E-02 rms(broyden)= 0.19987E-02
rms(prec ) = 0.23612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6027
24.3735 11.9453 3.0740 3.0740 2.5166 1.8357 1.8357 1.5552 1.5552 1.1880
1.1155 1.1155 0.8772 0.8772 0.6948 0.6948 0.7483 0.7483 0.7058 0.5878
0.5878 0.4976 0.1061 0.3959 0.3201 0.3201 0.3720 0.3572 0.3137 0.3137
0.2879 0.2074 0.2676 0.2585 0.2474 0.2452 0.2413 0.1901 0.1715 0.1661
0.1661 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.40075471
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407286.37498072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25869304
PAW double counting = 61574.17033495 -59953.00447354
entropy T*S EENTRO = -0.00002659
eigenvalues EBANDS = -2552.09261150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22845086 eV
energy without entropy = -417.22842427 energy(sigma->0) = -417.22844199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6869
total energy-change (2. order) :-0.4367684E-03 (-0.1219556E-05)
number of electron 674.0000011 magnetization 0.0038760
augmentation part 200.1857439 magnetization 0.0073292
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.088758 electrons x Angstroem
Tr[quadrupol] -14244.209750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000230 eV
added-field ion interaction -2.024417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17253E-02 rms(broyden)= 0.17251E-02
rms(prec ) = 0.20733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5864
24.3750 11.9764 3.0706 3.0706 2.3880 1.9525 1.9525 1.5557 1.5557 1.2227
1.1617 1.1617 0.9570 0.9570 0.6948 0.6948 0.7604 0.7604 0.6879 0.6461
0.5829 0.5829 0.1061 0.4044 0.3201 0.3201 0.3792 0.3608 0.3339 0.3112
0.3112 0.2074 0.2784 0.2666 0.2584 0.2473 0.2451 0.2414 0.1901 0.1715
0.1661 0.1661 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.62773549
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407286.72761480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25928243
PAW double counting = 61573.83936546 -59952.67460702
entropy T*S EENTRO = -0.00004444
eigenvalues EBANDS = -2551.96686353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22888762 eV
energy without entropy = -417.22884318 energy(sigma->0) = -417.22887281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6758
total energy-change (2. order) :-0.5371656E-03 (-0.8719227E-06)
number of electron 674.0000011 magnetization 0.0043842
augmentation part 200.1856726 magnetization 0.0075208
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.092643 electrons x Angstroem
Tr[quadrupol] -14244.027038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction -5.706404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31355E-02 rms(broyden)= 0.31354E-02
rms(prec ) = 0.44616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
24.3761 12.0095 2.9382 2.9382 2.5371 2.5371 1.5567 1.5567 1.5260 1.5260
1.0965 1.0965 1.1324 0.8354 0.8354 0.6946 0.6946 0.8001 0.7210 0.7210
0.5657 0.5657 0.5304 0.1061 0.3888 0.3888 0.3201 0.3201 0.3540 0.3145
0.3145 0.3016 0.2074 0.2704 0.2658 0.2584 0.2472 0.2453 0.2411 0.1901
0.1715 0.1661 0.1661 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.94572760
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407287.10572252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25970892
PAW double counting = 61573.34474644 -59952.18021143
entropy T*S EENTRO = -0.00004081
eigenvalues EBANDS = -2547.90749178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22942479 eV
energy without entropy = -417.22938399 energy(sigma->0) = -417.22941119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6499
total energy-change (2. order) :-0.3280920E-03 (-0.5275102E-06)
number of electron 674.0000011 magnetization 0.0066340
augmentation part 200.1854458 magnetization 0.0090140
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.096173 electrons x Angstroem
Tr[quadrupol] -14243.942827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction -7.645462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28409E-02 rms(broyden)= 0.28409E-02
rms(prec ) = 0.42347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6038
24.2323 12.0202 3.4019 2.4460 2.1053 2.1053 1.6105 1.6105 1.2921 1.2921
1.1731 0.8504 0.8504 0.6963 0.6963 0.5815 0.5815 0.5450 0.5450 0.4726
0.1089 0.3944 0.3713 0.3557 0.1720 0.1663 0.1656 0.1635 0.1898 0.3253
0.2074 0.3094 0.3019 0.2878 0.2679 0.2643 0.2576 0.2419 0.2483 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.00665066
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407287.41343041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26104207
PAW double counting = 61572.74921554 -59951.57989441
entropy T*S EENTRO = -0.00003688
eigenvalues EBANDS = -2545.66715823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22975288 eV
energy without entropy = -417.22971601 energy(sigma->0) = -417.22974059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6216
total energy-change (2. order) :-0.1506829E-03 (-0.3093918E-06)
number of electron 674.0000011 magnetization 0.0074953
augmentation part 200.1856904 magnetization 0.0089690
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.097162 electrons x Angstroem
Tr[quadrupol] -14243.899425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000276 eV
added-field ion interaction -8.593796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26659E-02 rms(broyden)= 0.26659E-02
rms(prec ) = 0.38405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5975
24.2297 12.0382 3.5038 2.6482 2.2012 2.2012 1.6082 1.6082 1.5783 1.2269
1.2269 0.8990 0.8990 0.6952 0.6952 0.6286 0.6286 0.5695 0.5211 0.5211
0.1135 0.3932 0.3932 0.3500 0.1717 0.1664 0.1656 0.1636 0.1906 0.3345
0.3200 0.2073 0.3088 0.2890 0.2890 0.2664 0.2586 0.2531 0.2493 0.2417
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.05831150
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407287.41464422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26006800
PAW double counting = 61573.20427059 -59952.04064729
entropy T*S EENTRO = -0.00003821
eigenvalues EBANDS = -2544.71108272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22990357 eV
energy without entropy = -417.22986535 energy(sigma->0) = -417.22989083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6673
total energy-change (2. order) :-0.3993051E-03 (-0.9341829E-06)
number of electron 674.0000011 magnetization 0.0028435
augmentation part 200.1857452 magnetization 0.0035148
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.096966 electrons x Angstroem
Tr[quadrupol] -14243.896378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction -8.865802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22486E-02 rms(broyden)= 0.22481E-02
rms(prec ) = 0.31827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5732
24.2278 12.0190 3.5712 2.7340 2.2053 2.2053 1.6125 1.6125 1.6655 1.2154
1.2154 0.8946 0.8946 0.6469 0.6469 0.6422 0.6422 0.5627 0.5627 0.5845
0.0576 0.4453 0.4075 0.3724 0.3543 0.1636 0.1659 0.1663 0.1716 0.1905
0.2073 0.3218 0.3139 0.3049 0.2930 0.2778 0.2682 0.2585 0.2404 0.2404
0.2484 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.78630562
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407287.74635692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26076489
PAW double counting = 61572.99078474 -59951.82681243
entropy T*S EENTRO = -0.00003571
eigenvalues EBANDS = -2544.10881185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23030287 eV
energy without entropy = -417.23026716 energy(sigma->0) = -417.23029097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6016
total energy-change (2. order) :-0.2520520E-03 (-0.2579131E-06)
number of electron 674.0000011 magnetization -0.0023052
augmentation part 200.1856007 magnetization -0.0005629
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.097617 electrons x Angstroem
Tr[quadrupol] -14243.898912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000279 eV
added-field ion interaction -8.925289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17047E-02 rms(broyden)= 0.17046E-02
rms(prec ) = 0.25006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5618
24.2525 11.9833 3.6752 2.8594 2.0731 2.0731 2.0464 1.6156 1.6156 1.1979
1.1979 0.8705 0.8705 0.7652 0.7652 0.6773 0.6773 0.6023 0.6023 0.5955
0.0792 0.4810 0.4254 0.3741 0.3741 0.3535 0.1716 0.1663 0.1658 0.1636
0.1904 0.2072 0.3196 0.3139 0.3029 0.2781 0.2781 0.2676 0.2584 0.2373
0.2383 0.2481 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.72681502
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407287.97401979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26140181
PAW double counting = 61572.62538581 -59951.45984266
entropy T*S EENTRO = -0.00003262
eigenvalues EBANDS = -2543.82412128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23055492 eV
energy without entropy = -417.23052231 energy(sigma->0) = -417.23054405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) :-0.2388230E-03 (-0.1300499E-06)
number of electron 674.0000011 magnetization -0.0022253
augmentation part 200.1854841 magnetization 0.0007967
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.098046 electrons x Angstroem
Tr[quadrupol] -14243.911771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction -8.671999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74888E-03 rms(broyden)= 0.74852E-03
rms(prec ) = 0.97468E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5722
24.2712 11.9626 4.2047 3.1968 2.2420 2.0744 2.0744 1.6063 1.6063 1.2680
1.2680 0.9555 0.9555 0.7515 0.7515 0.7527 0.7527 0.6785 0.6023 0.5674
0.5674 0.0791 0.4576 0.3959 0.3797 0.3576 0.3532 0.1716 0.1663 0.1658
0.1636 0.1905 0.3203 0.3112 0.2073 0.2993 0.2750 0.2750 0.2676 0.2583
0.2392 0.2392 0.2486 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.98010259
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407288.11197426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26173654
PAW double counting = 61572.44135270 -59951.27523535
entropy T*S EENTRO = -0.00003606
eigenvalues EBANDS = -2543.94059870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23079375 eV
energy without entropy = -417.23075769 energy(sigma->0) = -417.23078173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5413
total energy-change (2. order) :-0.4561967E-03 (-0.2843974E-06)
number of electron 674.0000011 magnetization 0.0009017
augmentation part 200.1853876 magnetization 0.0032937
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.098045 electrons x Angstroem
Tr[quadrupol] -14243.941374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction -8.086838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13717E-02 rms(broyden)= 0.13716E-02
rms(prec ) = 0.19930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
20.2281 11.7441 4.2756 2.7734 2.3706 1.7068 1.7068 1.8698 1.3078 1.3078
0.9061 0.9061 0.8174 0.8174 0.6355 0.6355 0.5945 0.0325 0.5127 0.5127
0.4077 0.4077 0.3911 0.3705 0.1634 0.1661 0.1661 0.1714 0.1902 0.3460
0.3115 0.3115 0.2983 0.2757 0.2656 0.2369 0.2576 0.2406 0.2457 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.56526401
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407288.35600320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26221416
PAW double counting = 61572.45784223 -59951.29288139
entropy T*S EENTRO = -0.00003357
eigenvalues EBANDS = -2544.28151097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23124994 eV
energy without entropy = -417.23121638 energy(sigma->0) = -417.23123875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4188
total energy-change (2. order) :-0.2317151E-03 (-0.1470256E-06)
number of electron 674.0000011 magnetization -0.0004982
augmentation part 200.1853735 magnetization 0.0006609
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.097968 electrons x Angstroem
Tr[quadrupol] -14243.982597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction -7.203544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11369E-02 rms(broyden)= 0.11367E-02
rms(prec ) = 0.16495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
20.2343 11.7796 4.3945 2.9079 2.4089 1.6947 1.6947 1.8252 1.4368 1.2083
0.9166 0.9166 0.9056 0.8715 0.6504 0.6504 0.6022 0.6022 0.5387 0.0325
0.4185 0.4185 0.4191 0.3922 0.3689 0.1714 0.1634 0.1661 0.1661 0.1902
0.3329 0.3074 0.3074 0.2984 0.2747 0.2657 0.2369 0.2567 0.2406 0.2457
0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.44855887
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407288.44783437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26225538
PAW double counting = 61572.59105593 -59951.42759384
entropy T*S EENTRO = -0.00003632
eigenvalues EBANDS = -2545.07174610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23148166 eV
energy without entropy = -417.23144533 energy(sigma->0) = -417.23146955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) :-0.2173623E-03 (-0.6846318E-07)
number of electron 674.0000011 magnetization -0.0008562
augmentation part 200.1853398 magnetization 0.0004429
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.098021 electrons x Angstroem
Tr[quadrupol] -14244.008983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction -6.622568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60025E-03 rms(broyden)= 0.59986E-03
rms(prec ) = 0.83858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
20.1335 11.7690 4.8568 3.2724 2.4250 2.0562 1.6789 1.6789 1.3498 1.3498
1.1250 0.8946 0.8946 0.8972 0.8612 0.6422 0.6422 0.6172 0.0337 0.5339
0.5206 0.4215 0.3932 0.3932 0.3684 0.3684 0.1714 0.1634 0.1660 0.1660
0.1901 0.3300 0.3068 0.3068 0.2969 0.2747 0.2658 0.2361 0.2562 0.2407
0.2456 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.02953452
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407288.48993600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26217474
PAW double counting = 61572.57904597 -59951.41581701
entropy T*S EENTRO = -0.00003556
eigenvalues EBANDS = -2545.61052446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23169902 eV
energy without entropy = -417.23166346 energy(sigma->0) = -417.23168717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) :-0.2531139E-03 (-0.1106787E-06)
number of electron 674.0000011 magnetization -0.0004483
augmentation part 200.1853337 magnetization 0.0006981
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.098025 electrons x Angstroem
Tr[quadrupol] -14244.034418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction -6.037900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24836E-03 rms(broyden)= 0.24745E-03
rms(prec ) = 0.26227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
20.2917 11.7639 5.4294 3.3381 2.4153 2.1949 1.6825 1.6825 1.4643 1.4643
1.1964 0.9099 0.9099 0.8610 0.8610 0.6446 0.6446 0.6137 0.6137 0.0358
0.5302 0.4244 0.3917 0.3917 0.1634 0.1661 0.1661 0.1714 0.1907 0.3817
0.3665 0.3470 0.2285 0.3076 0.3076 0.2970 0.2880 0.2746 0.2409 0.2455
0.2536 0.2485 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.61420197
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407288.53803728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26207100
PAW double counting = 61572.61205737 -59951.44916690
entropy T*S EENTRO = -0.00004003
eigenvalues EBANDS = -2546.14689705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23195213 eV
energy without entropy = -417.23191210 energy(sigma->0) = -417.23193879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) :-0.1467450E-03 (-0.5343544E-07)
number of electron 674.0000011 magnetization -0.0009378
augmentation part 200.1853242 magnetization -0.0001677
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.098014 electrons x Angstroem
Tr[quadrupol] -14244.047211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction -5.744783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17001E-03 rms(broyden)= 0.16876E-03
rms(prec ) = 0.19708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5455
20.2500 11.7581 6.2877 3.5926 2.4101 2.4101 1.6832 1.6832 1.5955 1.4114
1.4114 0.8962 0.8962 0.8825 0.8825 0.8714 0.6436 0.6436 0.6232 0.0328
0.5367 0.5367 0.4162 0.3957 0.3957 0.3664 0.3664 0.1634 0.1660 0.1660
0.1713 0.1899 0.3338 0.2205 0.3072 0.3072 0.2970 0.2796 0.2712 0.2664
0.2412 0.2518 0.2452 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.90731900
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407288.58495505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26210550
PAW double counting = 61572.61503897 -59951.45222619
entropy T*S EENTRO = -0.00003821
eigenvalues EBANDS = -2546.39320168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23209888 eV
energy without entropy = -417.23206067 energy(sigma->0) = -417.23208614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.1362181E-03 (-0.6549927E-07)
number of electron 674.0000011 magnetization -0.0017960
augmentation part 200.1853148 magnetization -0.0010866
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.097741 electrons x Angstroem
Tr[quadrupol] -14244.074304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000279 eV
added-field ion interaction -5.145515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19123E-03 rms(broyden)= 0.19013E-03
rms(prec ) = 0.21344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
12.0764 6.1072 6.1072 3.2414 2.5144 2.2252 1.8363 1.4186 1.4186 1.1060
1.1060 0.9209 0.9209 0.8120 0.7553 0.0240 0.6578 0.5814 0.5814 0.4837
0.4741 0.4310 0.4011 0.1712 0.1632 0.1659 0.1659 0.3675 0.3615 0.3398
0.3159 0.3159 0.2227 0.2976 0.2737 0.2656 0.2384 0.2536 0.2416 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.50658902
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407288.59258640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26200326
PAW double counting = 61572.60783872 -59951.44481383
entropy T*S EENTRO = -0.00003923
eigenvalues EBANDS = -2546.98508541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23223510 eV
energy without entropy = -417.23219587 energy(sigma->0) = -417.23222202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) :-0.6980552E-04 (-0.4013623E-07)
number of electron 674.0000011 magnetization -0.0017250
augmentation part 200.1853129 magnetization -0.0009378
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.097652 electrons x Angstroem
Tr[quadrupol] -14244.087395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000279 eV
added-field ion interaction -4.849491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13068E-03 rms(broyden)= 0.12907E-03
rms(prec ) = 0.13743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
12.0819 6.3699 6.3699 3.3337 2.4903 2.4122 1.8521 1.4624 1.4624 1.1478
1.1478 0.9252 0.9252 0.8185 0.7480 0.6825 0.0285 0.5972 0.5972 0.5664
0.4964 0.4556 0.4056 0.1713 0.1632 0.1662 0.1658 0.3734 0.3657 0.3496
0.3343 0.3237 0.3124 0.2222 0.2386 0.2416 0.2466 0.2545 0.2740 0.2657
0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.80261323
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407288.58954717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26190694
PAW double counting = 61572.58345013 -59951.42021738
entropy T*S EENTRO = -0.00003940
eigenvalues EBANDS = -2547.28433004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23230490 eV
energy without entropy = -417.23226550 energy(sigma->0) = -417.23229177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3014
total energy-change (2. order) :-0.3068619E-04 (-0.3044662E-07)
number of electron 674.0000011 magnetization -0.0006360
augmentation part 200.1853141 magnetization 0.0000492
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.097550 electrons x Angstroem
Tr[quadrupol] -14244.115878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000278 eV
added-field ion interaction -4.262333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12136E-03 rms(broyden)= 0.11963E-03
rms(prec ) = 0.13344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
12.1026 7.0466 6.3622 3.4653 2.4855 2.4014 1.9058 1.6760 1.3743 1.1415
1.1415 1.0188 1.0188 0.8141 0.8141 0.7443 0.6451 0.6125 0.5815 0.0328
0.4921 0.4554 0.4061 0.3931 0.1714 0.1632 0.1660 0.1660 0.1973 0.3699
0.3600 0.3387 0.3286 0.3127 0.2974 0.2386 0.2416 0.2466 0.2554 0.2731
0.2721 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.38977181
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407288.58261933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26186239
PAW double counting = 61572.58227653 -59951.41897363
entropy T*S EENTRO = -0.00003821
eigenvalues EBANDS = -2547.87847394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23233559 eV
energy without entropy = -417.23229738 energy(sigma->0) = -417.23232285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2989
total energy-change (2. order) :-0.2272285E-04 (-0.2720225E-07)
number of electron 674.0000011 magnetization -0.0004667
augmentation part 200.1852988 magnetization -0.0001382
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.097526 electrons x Angstroem
Tr[quadrupol] -14244.144606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000278 eV
added-field ion interaction -3.679294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71780E-04 rms(broyden)= 0.68806E-04
rms(prec ) = 0.82759E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
12.1309 8.1650 5.9326 3.4659 2.5272 2.3870 2.0916 1.7724 1.3211 1.1286
1.1286 1.0411 1.0411 0.8692 0.8692 0.7362 0.6549 0.6549 0.5724 0.0325
0.5012 0.5012 0.4429 0.4060 0.1842 0.1632 0.1659 0.1659 0.1712 0.3742
0.3620 0.3620 0.3335 0.3103 0.3103 0.2972 0.2746 0.2387 0.2415 0.2467
0.2659 0.2567 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.97281044
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407288.58365604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26187506
PAW double counting = 61572.58224647 -59951.41884659
entropy T*S EENTRO = -0.00003970
eigenvalues EBANDS = -2548.46060674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23235831 eV
energy without entropy = -417.23231862 energy(sigma->0) = -417.23234508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2753
total energy-change (2. order) :-0.1243526E-04 (-0.1957100E-07)
number of electron 674.0000011 magnetization -0.0008019
augmentation part 200.1852980 magnetization -0.0005620
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.097497 electrons x Angstroem
Tr[quadrupol] -14244.173546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000278 eV
added-field ion interaction -3.096439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69555E-04 rms(broyden)= 0.66483E-04
rms(prec ) = 0.92781E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
12.1704 8.4033 6.1612 3.4686 2.6289 2.4020 2.1749 1.8226 1.1140 1.1140
1.2616 1.2616 0.9654 0.9654 0.8425 0.7331 0.7331 0.6581 0.0318 0.5713
0.5489 0.5071 0.4449 0.4173 0.1757 0.1630 0.1707 0.1658 0.1665 0.3952
0.3721 0.3625 0.3352 0.3352 0.3312 0.3101 0.2971 0.2745 0.2387 0.2412
0.2467 0.2658 0.2591 0.2561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.55566627
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407288.57461954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26183216
PAW double counting = 61572.58083521 -59951.41739950
entropy T*S EENTRO = -0.00003891
eigenvalues EBANDS = -2549.05250522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23237075 eV
energy without entropy = -417.23233184 energy(sigma->0) = -417.23235778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3041
total energy-change (2. order) :-0.1124803E-04 (-0.3424695E-07)
number of electron 674.0000011 magnetization -0.0002319
augmentation part 200.1853076 magnetization 0.0000655
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.097486 electrons x Angstroem
Tr[quadrupol] -14244.187559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000278 eV
added-field ion interaction -2.805215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52371E-04 rms(broyden)= 0.48214E-04
rms(prec ) = 0.52433E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
12.0601 8.6775 3.6800 2.7202 2.3236 2.1814 1.6223 1.4649 1.4649 1.1267
1.0359 0.8938 0.7992 0.7992 0.7249 0.0280 0.6420 0.5673 0.5673 0.5385
0.5385 0.1633 0.1654 0.1713 0.1767 0.4206 0.3935 0.3935 0.3711 0.2089
0.3345 0.3186 0.3046 0.2990 0.2410 0.2469 0.2744 0.2579 0.2579 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.84689004
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407288.55214077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26172591
PAW double counting = 61572.58568060 -59951.42225766
entropy T*S EENTRO = -0.00003887
eigenvalues EBANDS = -2549.36610003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23238199 eV
energy without entropy = -417.23234313 energy(sigma->0) = -417.23236904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2483
total energy-change (2. order) :-0.6055059E-05 (-0.8657858E-08)
number of electron 674.0000011 magnetization -0.0002319
augmentation part 200.1853076 magnetization 0.0000655
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.097490 electrons x Angstroem
Tr[quadrupol] -14244.202023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000278 eV
added-field ion interaction -2.514453 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.13765242
Ewald energy TEWEN = 357391.46322547
-Hartree energ DENC = -407288.54608247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26170749
PAW double counting = 61572.59997283 -59951.43657998
entropy T*S EENTRO = -0.00003916
eigenvalues EBANDS = -2549.66287796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23238805 eV
energy without entropy = -417.23234889 energy(sigma->0) = -417.23237500
--------------------------------------------------------------------------------------------------------
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 -73.8584 2 -73.8593 3 -73.8550 4 -73.8556 5 -73.8447
6 -73.8325 7 -73.8407 8 -73.8498 9 -73.8587 10 -73.8510
11 -73.8641 12 -73.8341 13 -73.8572 14 -73.8571 15 -73.8627
16 -73.8534 17 -74.3875 18 -74.3887 19 -74.3760 20 -74.3604
21 -74.3889 22 -74.3807 23 -74.3674 24 -74.3854 25 -74.3540
26 -74.3793 27 -74.3758 28 -74.3804 29 -74.3926 30 -74.3860
31 -74.3808 32 -74.3518 33 -74.3771 34 -74.3615 35 -74.3825
36 -74.3864 37 -74.3803 38 -74.3759 39 -74.3809 40 -74.3826
41 -74.3591 42 -74.3650 43 -74.3644 44 -74.3593 45 -74.3518
46 -74.3753 47 -74.4064 48 -74.3728 49 -73.8448 50 -73.8715
51 -73.8470 52 -73.8771 53 -74.2224 54 -73.8464 55 -73.8561
56 -73.8757 57 -73.8821 58 -73.8647 59 -73.8683 60 -73.8549
61 -73.8811 62 -73.8719 63 -73.8433 64 -73.8805 65 -41.7794
66 -39.2638 67 -39.1951 68 -40.7042 69 -77.1967 70 -77.0933
71 -76.7799 72 -76.4422 73 -95.1581
E-fermi : -0.2029 XC(G=0): -5.1088 alpha+bet : -5.3875
Fermi energy: -0.2028847328
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6032 1.00000
2 -21.5164 1.00000
3 -21.2303 1.00000
4 -20.9515 1.00000
5 -12.5459 1.00000
6 -9.8168 1.00000
7 -9.3929 1.00000
8 -9.2148 1.00000
9 -8.4556 1.00000
10 -7.9950 1.00000
11 -7.9822 1.00000
12 -7.9778 1.00000
13 -7.9760 1.00000
14 -7.9733 1.00000
15 -7.9696 1.00000
16 -7.8602 1.00000
17 -7.3434 1.00000
18 -7.2988 1.00000
19 -7.2833 1.00000
20 -7.0497 1.00000
21 -7.0447 1.00000
22 -7.0416 1.00000
23 -6.9403 1.00000
24 -6.9039 1.00000
25 -6.9016 1.00000
26 -6.8993 1.00000
27 -6.8801 1.00000
28 -6.8776 1.00000
29 -6.8754 1.00000
30 -6.8713 1.00000
31 -6.8653 1.00000
32 -6.5992 1.00000
33 -6.4410 1.00000
34 -6.4384 1.00000
35 -6.4261 1.00000
36 -6.1412 1.00000
37 -6.1392 1.00000
38 -6.1384 1.00000
39 -6.1365 1.00000
40 -6.1363 1.00000
41 -6.1335 1.00000
42 -6.1287 1.00000
43 -6.1272 1.00000
44 -6.1263 1.00000
45 -6.1247 1.00000
46 -6.1240 1.00000
47 -6.1224 1.00000
48 -6.1204 1.00000
49 -6.1165 1.00000
50 -6.1056 1.00000
51 -6.0278 1.00000
52 -6.0249 1.00000
53 -6.0213 1.00000
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spin component 2
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340 -0.3380 1.00045
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380 2.6835 0.00000
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383 3.0866 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.687 0.000 0.000 -0.012 0.000 -6.784 0.000 0.000
0.000 -6.570 -0.001 -0.001 -0.011 0.000 -6.670 -0.001
0.000 -0.001 -6.563 0.000 0.001 0.000 -0.001 -6.664
-0.012 -0.001 0.000 -6.572 0.000 -0.012 -0.001 0.000
0.000 -0.011 0.001 0.000 -6.687 0.000 -0.011 0.001
-6.784 0.000 0.000 -0.012 0.000 -6.865 0.000 0.000
0.000 -6.670 -0.001 -0.001 -0.011 0.000 -6.754 -0.001
0.000 -0.001 -6.664 0.000 0.001 0.000 -0.001 -6.748
-0.012 -0.001 0.000 -6.673 0.000 -0.011 -0.001 0.000
0.000 -0.011 0.001 0.000 -6.784 0.000 -0.011 0.001
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.035
0.000 0.000 -0.053 -0.000 0.001 0.000 0.000 -0.052
0.000 -0.002 -0.000 0.000 0.000 0.000 -0.001 -0.000
0.000 0.000 -0.006 0.000 -0.000 0.000 0.000 -0.006
0.001 0.000 -0.000 -0.002 0.000 0.001 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.001 0.000 0.000 -0.000
0.000 0.000 -0.006 0.000 -0.000 0.000 0.000 -0.005
0.001 0.000 -0.000 -0.000 0.000 0.001 0.000 -0.000
pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.86957
E6 (eV) : -20.0329
E8 (eV) : -17.8367
% 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 392895.47328392650.72037************ -216.03283 -151.99959 147.81108
Hartree403174.18265402962.17689************ -196.73210 -120.86908 102.19957
E(xc) -2991.61404 -2991.57115 -3010.00937 -0.09542 -0.21514 0.15722
Local ************************814846.52532 414.68936 274.76016 -242.25530
n-local 306.93099 303.74425 247.12876 0.53464 1.30714 1.89794
augment 3337.60074 3338.50240 3447.56530 -0.15949 -0.69120 -0.64832
Kinetic 9872.58226 9865.17100 10148.84936 -1.41320 -2.02219 -7.59448
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.83902 -39.78290 -26.92134 0.02555 0.01690 -0.01064
-------------------------------------------------------------------------------------
Total -67.62087 -67.20194 3.89071 0.81650 0.28701 1.55707
in kB -35.03147 -34.81444 2.01561 0.42299 0.14869 0.80665
external pressure = -22.61 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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-.789E+01 -.663E+02 -.259E+04 0.807E+01 0.665E+02 0.259E+04 -.185E+00 -.236E+00 0.939E+00 0.912E-04 0.220E-04 -.562E-04
-.532E+02 -.348E+02 -.259E+04 0.532E+02 0.348E+02 0.259E+04 -.254E-01 0.897E-03 0.100E+01 0.739E-04 0.791E-04 0.269E-04
-.131E+02 0.272E+02 -.214E+03 0.118E+02 -.276E+02 0.197E+03 0.896E+00 0.109E+00 0.109E+02 -.148E-04 0.913E-05 -.288E-04
-.140E+02 -.143E+02 -.243E+03 0.142E+02 0.147E+02 0.240E+03 0.181E+00 0.616E+00 0.443E+01 -.272E-05 -.223E-04 -.182E-04
-.335E+01 0.301E+02 -.312E+03 0.598E+01 -.340E+02 0.314E+03 -.344E+01 0.425E+01 -.175E+01 0.215E-04 -.267E-04 -.370E-04
-.191E+02 -.890E+02 -.343E+03 0.226E+02 0.964E+02 0.346E+03 -.359E+01 -.692E+01 -.309E+01 0.133E-04 -.317E-04 -.487E-04
-.150E+03 -.270E+03 -.176E+04 0.167E+03 0.305E+03 0.177E+04 -.173E+02 -.354E+02 -.146E+02 -.273E-04 -.198E-03 -.187E-03
0.177E+03 -.595E+02 -.188E+04 -.215E+03 0.475E+02 0.187E+04 0.393E+02 0.118E+02 0.117E+02 0.956E-04 -.165E-03 -.235E-03
-.196E+03 0.218E+03 -.178E+04 0.220E+03 -.240E+03 0.182E+04 -.249E+02 0.228E+02 -.301E+02 -.108E-03 0.111E-03 -.214E-03
0.253E+03 0.139E+03 -.175E+04 -.295E+03 -.154E+03 0.174E+04 0.420E+02 0.151E+02 0.873E+01 0.113E-03 -.352E-04 -.213E-03
-.581E+02 0.177E+02 -.190E+04 0.553E+02 -.175E+02 0.192E+04 0.420E+01 -.108E+01 -.189E+02 0.639E-05 -.531E-04 -.202E-03
-----------------------------------------------------------------------------------------------
-.372E+02 -.114E+02 0.340E+02 0.313E-12 0.298E-12 -.109E-10 0.372E+02 0.114E+02 -.340E+02 0.106E-03 -.405E-03 0.168E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.95917 6.34537 0.05783 -0.002749 -0.000990 -0.025978
9.57380 8.74674 0.05778 0.004503 0.005774 -0.028381
8.18864 6.34570 0.06123 0.001744 0.003309 0.007266
6.80248 8.74694 0.06114 -0.003278 -0.001575 0.009262
12.34412 3.94455 0.05781 0.000563 0.002914 -0.024473
10.95956 1.54607 0.05690 0.000743 0.005536 -0.022197
9.57505 3.94479 0.05819 -0.000384 0.004998 -0.015067
2.64351 1.54507 0.05618 0.000233 0.011976 -0.047987
15.11688 8.74690 0.06111 0.006723 0.000482 0.015279
13.72998 6.34560 0.06032 0.000749 0.006804 -0.010705
12.34444 8.74598 0.06019 -0.001846 0.005965 -0.012115
5.41631 6.34584 0.05906 0.003536 -0.000071 0.003336
8.18853 1.54501 0.05804 0.002568 0.007529 -0.017344
6.80276 3.94473 0.06157 0.001801 0.008193 0.014535
5.41548 1.54452 0.06056 0.001779 0.003446 -0.009528
4.02927 3.94404 0.06046 0.006314 0.002048 -0.007842
12.34501 7.14511 2.35325 0.000433 -0.009648 -0.067482
10.95912 4.74356 2.35320 -0.005525 -0.008147 -0.063640
9.57250 7.14768 2.35213 -0.011151 -0.008081 -0.054713
13.73492 4.74547 2.35304 -0.023781 -0.012954 -0.104132
10.95862 9.54487 2.35463 0.000783 -0.002198 -0.055932
4.03267 2.34498 2.35450 -0.011714 -0.013344 -0.079233
8.18859 9.54543 2.34998 -0.004348 0.006025 -0.080794
12.34635 2.34321 2.35090 -0.006980 -0.015941 -0.065507
8.18214 4.74676 2.35902 0.005957 0.002209 -0.044090
6.79752 7.14042 2.36177 -0.004465 0.008915 -0.019371
5.41501 4.74603 2.36201 0.005610 -0.010149 -0.072103
15.11981 7.14081 2.35950 0.005459 0.013331 -0.044365
9.57242 2.34453 2.35383 0.004662 -0.010780 -0.070133
13.72958 9.54346 2.35333 0.002383 -0.006776 -0.059747
6.79865 2.34503 2.35544 0.006044 -0.009003 -0.059398
16.50298 9.53874 2.35777 0.000407 -0.030610 -0.025396
5.41875 3.13939 4.61177 0.015287 -0.022041 0.021990
4.02893 5.53745 4.60818 -0.018171 -0.006432 0.057385
2.64161 3.13823 4.59729 -0.053713 -0.024307 0.002242
12.34128 5.53310 4.59704 -0.021569 -0.004373 0.034077
6.80354 0.73960 4.60150 0.008404 0.005480 0.067655
10.95602 7.93544 4.60148 0.001026 -0.008624 0.056172
4.02689 0.73762 4.59953 -0.002913 -0.001294 0.056660
13.72854 7.94053 4.60123 0.000535 0.011322 0.066078
9.57111 5.53273 4.60325 -0.006802 -0.000975 0.079182
8.18799 3.14182 4.60558 0.028213 -0.005788 0.060269
6.79460 5.54173 4.62575 -0.010226 0.001536 0.124380
10.95566 3.13660 4.60575 -0.019754 0.007017 0.089163
8.18599 7.93918 4.60163 0.010580 -0.011877 0.091049
1.25323 0.73783 4.59794 -0.006422 -0.013082 0.049580
5.41567 7.92246 4.62957 -0.004644 -0.041904 0.190036
9.57355 0.74085 4.59736 0.009399 -0.016612 0.066105
6.81274 3.90970 6.91109 -0.019448 -0.039727 -0.036171
5.41253 1.52092 6.89928 0.015708 -0.001810 0.019943
4.01275 3.90274 6.88217 -0.037526 -0.074599 -0.111520
8.18435 1.52707 6.91025 -0.008738 -0.012210 -0.018211
5.39764 6.31748 6.94417 -0.017572 -0.097393 -0.072228
15.10334 8.74657 6.89320 0.001906 -0.001289 0.029447
13.70100 6.33404 6.88130 -0.029700 -0.014205 -0.049658
12.33645 8.73209 6.89988 -0.001665 0.019741 0.000814
2.63963 1.52496 6.89860 -0.004024 -0.008596 0.014408
12.33658 3.92536 6.89987 -0.021886 -0.001753 0.025452
10.95727 1.52890 6.90317 -0.022896 0.012673 0.009621
9.57205 3.92294 6.93035 0.039581 0.047808 -0.086723
9.57036 8.72760 6.90022 -0.010530 -0.000710 -0.007265
8.20250 6.32982 6.90992 -0.034910 -0.104686 0.241365
6.80860 8.73966 6.90001 -0.008459 -0.013651 0.023873
10.95501 6.32760 6.90309 -0.018378 -0.011584 0.002969
8.78956 3.24993 9.29576 -0.372303 -0.301332 -6.202902
8.32962 5.58055 9.02696 0.349873 0.944088 1.474554
5.66873 5.13098 9.42824 -0.811078 0.391673 -0.240931
5.44454 6.67542 9.45754 -0.119240 0.443633 0.269527
8.40036 5.74962 10.12433 -0.655129 -0.813660 -2.471103
5.01284 5.88208 9.09444 0.925332 -0.267666 0.220736
8.87814 3.23886 10.18554 -0.582692 0.953812 6.092231
6.44090 4.12247 10.27471 0.137773 0.001922 -0.735639
7.80225 4.41247 10.77614 1.390000 -0.877712 1.633363
-----------------------------------------------------------------------------------
total drift: 0.000278 -0.000301 -0.001082
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1019615211 eV
energy without entropy= -455.1019223585 energy(sigma->0) = -455.10194847
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.203 7.792
2 0.375 0.214 7.202 7.792
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.203 7.791
5 0.375 0.214 7.204 7.793
6 0.375 0.213 7.205 7.793
7 0.375 0.213 7.204 7.793
8 0.374 0.214 7.204 7.792
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.202 7.792
12 0.376 0.213 7.203 7.792
13 0.375 0.214 7.203 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.366 0.274 7.197 7.838
18 0.366 0.274 7.196 7.836
19 0.366 0.274 7.198 7.838
20 0.365 0.274 7.201 7.840
21 0.366 0.275 7.197 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.199 7.839
24 0.366 0.274 7.196 7.836
25 0.365 0.273 7.201 7.839
26 0.366 0.274 7.197 7.836
27 0.366 0.274 7.198 7.838
28 0.366 0.274 7.197 7.837
29 0.366 0.274 7.195 7.835
30 0.366 0.274 7.197 7.838
31 0.366 0.274 7.198 7.837
32 0.365 0.273 7.201 7.838
33 0.366 0.274 7.199 7.839
34 0.366 0.275 7.201 7.841
35 0.366 0.275 7.198 7.840
36 0.366 0.275 7.198 7.839
37 0.366 0.273 7.198 7.837
38 0.365 0.273 7.199 7.837
39 0.366 0.273 7.198 7.837
40 0.366 0.274 7.198 7.838
41 0.366 0.272 7.200 7.838
42 0.365 0.273 7.199 7.838
43 0.366 0.274 7.198 7.837
44 0.366 0.273 7.200 7.839
45 0.366 0.273 7.202 7.841
46 0.366 0.274 7.198 7.838
47 0.367 0.275 7.191 7.833
48 0.366 0.274 7.199 7.838
49 0.373 0.215 7.217 7.804
50 0.376 0.215 7.202 7.794
51 0.374 0.212 7.217 7.803
52 0.377 0.217 7.203 7.796
53 0.358 0.242 7.167 7.767
54 0.375 0.214 7.209 7.798
55 0.374 0.212 7.212 7.798
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.201 7.793
58 0.376 0.215 7.203 7.793
59 0.376 0.215 7.202 7.793
60 0.377 0.219 7.209 7.806
61 0.376 0.216 7.201 7.793
62 0.380 0.223 7.212 7.815
63 0.375 0.213 7.208 7.796
64 0.376 0.216 7.201 7.793
65 1.285 0.818 0.438 2.540
66 1.008 0.513 0.245 1.766
67 1.086 0.716 0.314 2.116
68 1.181 0.638 0.357 2.176
69 0.153 0.623 0.000 0.777
70 0.149 0.635 0.000 0.784
71 0.151 0.638 0.000 0.789
72 0.153 0.630 0.000 0.782
73 0.520 0.673 0.095 1.289
--------------------------------------------------
tot 29.39 21.54 462.30 513.23
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): 5250.214
User time (sec): 4208.881
System time (sec): 1041.333
Elapsed time (sec): 5251.897
Maximum memory used (kb): 215248.
Average memory used (kb): N/A
Minor page faults: 165219
Major page faults: 0
Voluntary context switches: 2893