iterations/neb0_image05_iter20_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 22:19:08
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 7 2.77 10 2.77 5 2.77 11 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 2.80 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 2.81
4 0.158 0.911 0.002- 8 2.77 2 2.77 9 2.77 12 2.77 6 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- 16 2.77 6 2.77 4 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 4 2.77 6 2.77 12 2.77 11 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 9 2.77 16 2.77 12 2.77 20 2.80 17 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 14 2.77 9 2.77 10 2.77 16 2.77 28 2.80 26 2.80
27 2.81
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 12 2.77 15 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 18 2.77 20 2.77 19 2.77
28 2.78 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 20 2.78 19 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 17 2.77 25 2.77 41 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 35 2.76 34 2.76 27 2.77 28 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 2.77 19 2.77 23 2.77 30 2.77 22 2.77 31 2.77
17 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 39 2.76 31 2.77 33 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 19 2.77 21 2.77 24 2.77 45 2.77 32 2.77 22 2.77
26 2.78 4 2.79 2 2.80 8 2.80
24 0.992 0.244 0.081- 35 2.75 46 2.76 23 2.77 44 2.77 18 2.77 22 2.77 29 2.77 20 2.77
32 2.78 6 2.80 8 2.80 5 2.80
25 0.491 0.494 0.081- 41 2.76 42 2.76 26 2.77 27 2.77 31 2.77 19 2.77 29 2.78 18 2.78
43 2.78 14 2.80 3 2.80 7 2.81
26 0.241 0.744 0.081- 45 2.76 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 2.81 4 2.81
27 0.241 0.494 0.081- 34 2.76 26 2.76 28 2.77 33 2.77 25 2.77 20 2.77 22 2.77 31 2.77
43 2.77 14 2.80 16 2.80 12 2.81
28 0.992 0.744 0.081- 40 2.76 34 2.76 26 2.76 27 2.77 32 2.77 20 2.77 17 2.78 30 2.78
47 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 24 2.77 31 2.77 30 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 2.78
28 2.78 9 2.80 11 2.80 13 2.80
31 0.491 0.244 0.081- 33 2.76 37 2.76 42 2.77 22 2.77 27 2.77 21 2.77 25 2.77 29 2.77
30 2.78 14 2.80 15 2.80 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 24 2.78 29 2.78
47 2.80 9 2.80 4 2.80 6 2.81
33 0.325 0.327 0.159- 31 2.76 27 2.77 22 2.77 43 2.77 37 2.77 42 2.77 51 2.77 34 2.77
39 2.78 35 2.78 49 2.79 50 2.80
34 0.075 0.577 0.159- 27 2.76 47 2.76 28 2.76 20 2.76 43 2.77 35 2.77 33 2.77 36 2.77
40 2.77 55 2.79 51 2.80 53 2.81
35 0.075 0.327 0.158- 24 2.75 22 2.76 20 2.76 51 2.77 36 2.77 44 2.77 46 2.77 39 2.77
34 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 55 2.77
34 2.77 40 2.78 64 2.80 58 2.81
37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.76 40 2.77 33 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.80
38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 40 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- 28 2.76 17 2.76 30 2.76 37 2.77 38 2.77 48 2.77 47 2.77 34 2.77
36 2.78 55 2.79 54 2.79 56 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 18 2.76 44 2.77 36 2.77 38 2.77 19 2.77 45 2.78
43 2.78 64 2.80 62 2.80 60 2.82
42 0.575 0.327 0.159- 41 2.76 25 2.76 29 2.76 31 2.77 44 2.77 33 2.77 48 2.77 37 2.77
43 2.78 49 2.79 52 2.81 60 2.81
43 0.324 0.577 0.159- 47 2.75 34 2.77 33 2.77 45 2.77 27 2.77 26 2.77 42 2.78 41 2.78
25 2.78 62 2.80 49 2.80 53 2.81
44 0.825 0.327 0.159- 29 2.76 42 2.77 48 2.77 41 2.77 36 2.77 24 2.77 18 2.77 46 2.77
35 2.77 58 2.79 59 2.80 60 2.81
45 0.325 0.827 0.159- 26 2.76 19 2.76 38 2.77 39 2.77 23 2.77 47 2.77 43 2.77 46 2.77
41 2.78 61 2.79 63 2.79 62 2.82
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 2.79 57 2.80 59 2.80 63 2.80
47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 26 2.77 40 2.77 28 2.78 63 2.78 54 2.78
46 2.79 48 2.79 32 2.80 53 2.81
48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 46 2.77 44 2.77 37 2.77 42 2.77 40 2.77
47 2.79 54 2.79 59 2.80 52 2.81
49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.77 42 2.79 62 2.79 53 2.79 33 2.79 51 2.80
43 2.80
50 0.409 0.158 0.238- 56 2.76 51 2.76 49 2.77 61 2.77 52 2.77 57 2.77 37 2.80 39 2.80
33 2.80
51 0.159 0.406 0.237- 57 2.74 50 2.76 58 2.76 35 2.77 33 2.77 53 2.78 34 2.80 49 2.80
55 2.81
52 0.659 0.159 0.238- 49 2.75 54 2.75 56 2.77 60 2.77 50 2.77 59 2.77 37 2.80 48 2.81
42 2.81
53 0.158 0.657 0.239- 68 2.56 67 2.75 51 2.78 55 2.78 49 2.79 54 2.80 62 2.80 63 2.81
43 2.81 47 2.81 34 2.81
54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.78 40 2.79 63 2.79 55 2.79 48 2.79
53 2.80
55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 53 2.78 40 2.79 34 2.79 54 2.79
51 2.81
56 0.658 0.910 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80
37 2.80
57 0.159 0.159 0.237- 51 2.74 63 2.76 59 2.77 61 2.77 50 2.77 58 2.77 39 2.80 46 2.80
35 2.81
58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 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 2.76 60 2.77 63 2.77 57 2.77 52 2.77 48 2.80 44 2.80
46 2.80
60 0.659 0.409 0.238- 65 2.52 49 2.76 58 2.76 59 2.77 62 2.77 52 2.77 64 2.77 44 2.81
42 2.81 41 2.82
61 0.409 0.909 0.237- 63 2.76 62 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.28 64 2.75 61 2.76 60 2.77 63 2.79 49 2.79 43 2.80 41 2.80
53 2.80 45 2.82
63 0.159 0.910 0.238- 57 2.76 61 2.76 59 2.77 47 2.78 62 2.79 54 2.79 45 2.79 46 2.80
53 2.81
64 0.659 0.659 0.238- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.625 0.337 0.317- 71 1.04 66 2.41 60 2.52
66 0.460 0.583 0.312- 69 0.99 62 2.28 65 2.41
67 0.241 0.535 0.324- 70 1.01 68 1.57 72 1.57 53 2.75
68 0.142 0.697 0.326- 70 0.97 67 1.57 53 2.56
69 0.457 0.598 0.346- 66 0.99
70 0.149 0.613 0.313- 68 0.97 67 1.01
71 0.627 0.340 0.353- 65 1.04
72 0.369 0.427 0.354- 67 1.57
73 0.478 0.458 0.372-
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)
0.658046080 0.660878100 0.001891630
0.408051270 0.911016980 0.001885890
0.408153140 0.660931610 0.002063030
0.158068990 0.911008600 0.002062630
0.907984990 0.410843540 0.001892570
0.908001310 0.161068710 0.001862040
0.658225450 0.410879460 0.001920070
0.157959790 0.160978190 0.001802050
0.908023820 0.911013800 0.002069550
0.907939910 0.660935890 0.002004470
0.657964220 0.910931690 0.001997890
0.158098870 0.660935130 0.001977500
0.658132130 0.160956500 0.001911140
0.408175380 0.410885200 0.002085410
0.408036920 0.160884390 0.002014870
0.158068860 0.410783410 0.002013670
0.741426510 0.744133900 0.080953060
0.741466170 0.494007630 0.080958200
0.491162340 0.744432550 0.080927400
0.991712490 0.494204860 0.080899900
0.491398410 0.994088530 0.081019670
0.241636880 0.244191170 0.080984170
0.241509490 0.994174010 0.080815620
0.991610810 0.243978450 0.080866940
0.490784730 0.494415490 0.081200670
0.241246080 0.743668330 0.081336880
0.241302780 0.494281950 0.081278770
0.991951920 0.743727260 0.081220010
0.741353240 0.244146330 0.080972270
0.741417920 0.993911510 0.080967460
0.491120160 0.244211100 0.081046050
0.991893240 0.993280160 0.081179730
0.325362950 0.326878380 0.158754840
0.074957880 0.576677240 0.158651030
0.074700530 0.326759930 0.158240950
0.824951860 0.576258660 0.158278730
0.575175560 0.077066320 0.158477120
0.574993250 0.826443890 0.158462260
0.324804150 0.076826890 0.158395420
0.824758330 0.827067300 0.158470040
0.575159510 0.576225190 0.158560220
0.575069940 0.327196910 0.158608640
0.324232770 0.577202060 0.159385050
0.824750190 0.326723840 0.158659820
0.324982540 0.826853170 0.158513590
0.074629220 0.076803930 0.158334100
0.076052620 0.824876180 0.159653410
0.824998540 0.077100600 0.158335720
0.410933580 0.406992740 0.237793380
0.409042870 0.158457670 0.237501210
0.158771320 0.406085730 0.236679240
0.658646540 0.159067310 0.237855480
0.158084640 0.657330530 0.238983310
0.906826520 0.910950220 0.237312150
0.905867410 0.659635910 0.236768360
0.657949600 0.909543540 0.237489890
0.158689580 0.158823270 0.237468830
0.908252260 0.408825600 0.237528780
0.908589510 0.159301990 0.237613420
0.659053940 0.408744160 0.238480530
0.408701250 0.908972230 0.237493110
0.410221630 0.658910750 0.238056560
0.159004460 0.910171980 0.237540320
0.658549900 0.658976350 0.237603970
0.624543980 0.336925700 0.317414940
0.460155090 0.583297120 0.312345350
0.241021720 0.535320270 0.324319530
0.141723470 0.696928120 0.325981730
0.457400690 0.597792730 0.346172590
0.148726460 0.612796440 0.312999650
0.626629280 0.340114060 0.353018000
0.369482760 0.427490000 0.353604520
0.477791560 0.458120060 0.371894390
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)
0.65804608 0.66087810 0.00189163
0.40805127 0.91101698 0.00188589
0.40815314 0.66093161 0.00206303
0.15806899 0.91100860 0.00206263
0.90798499 0.41084354 0.00189257
0.90800131 0.16106871 0.00186204
0.65822545 0.41087946 0.00192007
0.15795979 0.16097819 0.00180205
0.90802382 0.91101380 0.00206955
0.90793991 0.66093589 0.00200447
0.65796422 0.91093169 0.00199789
0.15809887 0.66093513 0.00197750
0.65813213 0.16095650 0.00191114
0.40817538 0.41088520 0.00208541
0.40803692 0.16088439 0.00201487
0.15806886 0.41078341 0.00201367
0.74142651 0.74413390 0.08095306
0.74146617 0.49400763 0.08095820
0.49116234 0.74443255 0.08092740
0.99171249 0.49420486 0.08089990
0.49139841 0.99408853 0.08101967
0.24163688 0.24419117 0.08098417
0.24150949 0.99417401 0.08081562
0.99161081 0.24397845 0.08086694
0.49078473 0.49441549 0.08120067
0.24124608 0.74366833 0.08133688
0.24130278 0.49428195 0.08127877
0.99195192 0.74372726 0.08122001
0.74135324 0.24414633 0.08097227
0.74141792 0.99391151 0.08096746
0.49112016 0.24421110 0.08104605
0.99189324 0.99328016 0.08117973
0.32536295 0.32687838 0.15875484
0.07495788 0.57667724 0.15865103
0.07470053 0.32675993 0.15824095
0.82495186 0.57625866 0.15827873
0.57517556 0.07706632 0.15847712
0.57499325 0.82644389 0.15846226
0.32480415 0.07682689 0.15839542
0.82475833 0.82706730 0.15847004
0.57515951 0.57622519 0.15856022
0.57506994 0.32719691 0.15860864
0.32423277 0.57720206 0.15938505
0.82475019 0.32672384 0.15865982
0.32498254 0.82685317 0.15851359
0.07462922 0.07680393 0.15833410
0.07605262 0.82487618 0.15965341
0.82499854 0.07710060 0.15833572
0.41093358 0.40699274 0.23779338
0.40904287 0.15845767 0.23750121
0.15877132 0.40608573 0.23667924
0.65864654 0.15906731 0.23785548
0.15808464 0.65733053 0.23898331
0.90682652 0.91095022 0.23731215
0.90586741 0.65963591 0.23676836
0.65794960 0.90954354 0.23748989
0.15868958 0.15882327 0.23746883
0.90825226 0.40882560 0.23752878
0.90858951 0.15930199 0.23761342
0.65905394 0.40874416 0.23848053
0.40870125 0.90897223 0.23749311
0.41022163 0.65891075 0.23805656
0.15900446 0.91017198 0.23754032
0.65854990 0.65897635 0.23760397
0.62454398 0.33692570 0.31741494
0.46015509 0.58329712 0.31234535
0.24102172 0.53532027 0.32431953
0.14172347 0.69692812 0.32598173
0.45740069 0.59779273 0.34617259
0.14872646 0.61279644 0.31299965
0.62662928 0.34011406 0.35301800
0.36948276 0.42749000 0.35360452
0.47779156 0.45812006 0.37189439
position of ions in cartesian coordinates (Angst):
10.95923380 6.34544484 0.05495642
9.57419879 8.74716228 0.05478966
8.18899281 6.34595861 0.05993600
6.80262420 8.74708182 0.05992438
12.34422736 3.94472902 0.05498373
10.95979435 1.54650701 0.05409676
9.57536784 3.94507391 0.05578267
2.64365846 1.54563788 0.05235390
15.11732600 8.74713175 0.06012542
13.73010165 6.34599971 0.05823469
12.34448546 8.74634337 0.05804353
5.41668604 6.34599241 0.05745115
8.18889812 1.54542962 0.05552323
6.80311995 3.94512902 0.06058619
5.41571821 1.54473725 0.05853684
4.02965012 3.94415168 0.05850197
12.34518841 7.14482839 2.35188175
10.95906598 4.74323202 2.35203108
9.57219054 7.14769589 2.35113627
13.73461483 4.74512573 2.35033733
10.95876293 9.54477676 2.35381694
4.03266474 2.34461030 2.35278558
8.18874372 9.54559750 2.34788879
12.34637027 2.34256786 2.34937976
8.18204729 4.74714810 2.35907542
6.79715795 7.14035821 2.36303265
5.41532599 4.74586591 2.36134442
15.12048398 7.14092402 2.35963730
9.57272066 2.34417976 2.35243985
13.72972252 9.54307709 2.35230011
6.79877098 2.34480166 2.35458334
16.50321708 9.53701516 2.35846707
5.41929946 3.13853452 4.61221122
4.02783105 5.53698725 4.60919529
2.63957407 3.13739721 4.59728148
12.34061770 5.53296824 4.59837908
6.80412616 0.73995504 4.60414278
10.95624097 7.93513072 4.60371107
4.02695652 0.73765615 4.60176920
13.72881687 7.94111641 4.60393709
9.57100977 5.53264688 4.60655704
8.18954124 3.14159289 4.60796376
6.79442573 5.54202633 4.63052034
10.95509835 3.13705070 4.60945066
8.18666646 7.93906044 4.60520233
1.25316522 0.73743569 4.59998771
5.41584640 7.92007830 4.63831685
9.57407818 0.74028418 4.60003477
6.81212218 3.90775542 6.90847155
5.41341868 1.52143702 6.89998331
4.01139687 3.89904674 6.87610309
8.18412871 1.52729050 6.91027570
5.39654636 6.31138271 6.94304189
15.10369921 8.74652129 6.89449066
13.69991768 6.33351790 6.87869224
12.33662823 8.73301500 6.89965443
2.63980388 1.52494734 6.89904259
12.33600420 3.92535370 6.90078428
10.95652195 1.52954378 6.90324328
9.57271630 3.92457175 6.92843491
9.57007008 8.72752954 6.89974798
8.20072341 6.32655525 6.91611756
6.80835790 8.73904899 6.90111954
10.95427735 6.32718511 6.90296873
8.79198594 3.23500422 9.22167001
8.33517033 5.60054827 9.07438619
5.63970373 5.13989682 9.42226502
5.43465894 6.69158040 9.47055594
8.38498825 5.73972839 10.05714915
5.04592073 5.88378705 9.09339519
8.83277996 3.26561737 10.25602483
6.46618666 4.10456060 10.27306465
7.83679148 4.39865623 10.80442951
--------------------------------------------------------------------------------------------------------
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 4535 (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) : 0.4234726E+04 (-0.2539571E+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 244,
dipolmoment 0.000000 0.000000 -0.000269 electrons x Angstroem
Tr[quadrupol] -14250.701297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000516 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65186738
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407715.85715761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.59426574
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00332268
eigenvalues EBANDS = 2477.22755227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.72617813 eV
energy without entropy = 4234.72950081 energy(sigma->0) = 4234.72728569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4338777E+04 (-0.3935855E+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 244,
dipolmoment 0.000000 0.000000 -0.000269 electrons x Angstroem
Tr[quadrupol] -14250.701297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000516 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65186738
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407715.85715761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.59426574
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00650106
eigenvalues EBANDS = -1861.54649650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.05104902 eV
energy without entropy = -104.04454796 energy(sigma->0) = -104.04888200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3225022E+03 (-0.3019301E+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 244,
dipolmoment 0.000000 0.000000 -0.000269 electrons x Angstroem
Tr[quadrupol] -14250.701297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000516 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65186738
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407715.85715761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.59426574
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00999257
eigenvalues EBANDS = -2184.06520248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.55326137 eV
energy without entropy = -426.56325394 energy(sigma->0) = -426.55659223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.8545381E+01 (-0.8435137E+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 244,
dipolmoment 0.000000 0.000000 -0.000269 electrons x Angstroem
Tr[quadrupol] -14250.701297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000516 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65186738
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407715.85715761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.59426574
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01410886
eigenvalues EBANDS = -2192.61469993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09864253 eV
energy without entropy = -435.11275139 energy(sigma->0) = -435.10334548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.2906563E+00 (-0.2896845E+00)
number of electron 674.0000010 magnetization 69.7920465
augmentation part 188.6802128 magnetization 54.5727563
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.000269 electrons x Angstroem
Tr[quadrupol] -14250.701297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99433E+01 rms(broyden)= 0.99429E+01
rms(prec ) = 0.10010E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65186738
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407715.85715761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.59426574
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01427005
eigenvalues EBANDS = -2192.90551744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.38929885 eV
energy without entropy = -435.40356890 energy(sigma->0) = -435.39405553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9724
total energy-change (2. order) : 0.5612441E+02 (-0.1138530E+02)
number of electron 674.0000011 magnetization 66.4121819
augmentation part 198.4960937 magnetization 48.1933193
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.002897 electrons x Angstroem
Tr[quadrupol] -14241.615763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.048782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67501E+01 rms(broyden)= 0.67499E+01
rms(prec ) = 0.69306E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
1.0622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70116501
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -406985.19383937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.76027638
PAW double counting = 52081.44324350 -50372.76359156
entropy T*S EENTRO = 0.00249210
eigenvalues EBANDS = -2784.47568363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.26488824 eV
energy without entropy = -379.26738034 energy(sigma->0) = -379.26571894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9833
total energy-change (2. order) :-0.1120836E+03 (-0.1527051E+02)
number of electron 674.0000011 magnetization 63.2520422
augmentation part 194.6030759 magnetization 52.7352838
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.005360 electrons x Angstroem
Tr[quadrupol] -14266.714608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.154204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88700E+01 rms(broyden)= 0.88698E+01
rms(prec ) = 0.98459E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8896
1.4196 0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80658681
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407815.43488806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.30165691
PAW double counting = 57268.75441498 -55606.51811793
entropy T*S EENTRO = -0.00743579
eigenvalues EBANDS = -2006.51174666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -491.34848041 eV
energy without entropy = -491.34104461 energy(sigma->0) = -491.34600181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9699
total energy-change (2. order) : 0.1141750E+03 (-0.5629906E+01)
number of electron 674.0000011 magnetization 60.4976516
augmentation part 201.6429195 magnetization 44.8743447
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.292668 electrons x Angstroem
Tr[quadrupol] -14251.877889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002506 eV
added-field ion interaction -4.927795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22075E+01 rms(broyden)= 0.22072E+01
rms(prec ) = 0.22864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9884
1.9962 0.6400 0.3290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.72208224
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407188.14241211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.75051720
PAW double counting = 60479.79014750 -58852.60623549
entropy T*S EENTRO = -0.00580071
eigenvalues EBANDS = -2484.94281282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.17346485 eV
energy without entropy = -377.16766414 energy(sigma->0) = -377.17153128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10014
total energy-change (2. order) :-0.1002297E+02 (-0.1429727E+01)
number of electron 674.0000011 magnetization 59.7786521
augmentation part 201.2996195 magnetization 43.1904773
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.502988 electrons x Angstroem
Tr[quadrupol] -14254.711549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007401 eV
added-field ion interaction 18.974149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34366E+01 rms(broyden)= 0.34365E+01
rms(prec ) = 0.44619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8464
2.0480 0.7047 0.3164 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.61913078
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407257.30659722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.85761101
PAW double counting = 61564.17994128 -59940.74565041
entropy T*S EENTRO = 0.00565809
eigenvalues EBANDS = -2445.06758111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.19643825 eV
energy without entropy = -387.20209634 energy(sigma->0) = -387.19832428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10244
total energy-change (2. order) :-0.1487470E+02 (-0.8716048E+00)
number of electron 674.0000011 magnetization 58.0345517
augmentation part 200.6425609 magnetization 44.7562755
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.380620 electrons x Angstroem
Tr[quadrupol] -14251.163637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.055764 eV
added-field ion interaction -35.603910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46086E+01 rms(broyden)= 0.46084E+01
rms(prec ) = 0.62408E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7910
2.1576 0.9401 0.4293 0.3424 0.0858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.99270948
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407248.38824213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.81984600
PAW double counting = 61708.37843555 -60085.32035644
entropy T*S EENTRO = -0.02363163
eigenvalues EBANDS = -2412.79094938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.07113922 eV
energy without entropy = -402.04750759 energy(sigma->0) = -402.06326201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) : 0.2455166E+02 (-0.3903590E+00)
number of electron 674.0000011 magnetization 56.1200387
augmentation part 200.7379712 magnetization 39.5610443
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.091496 electrons x Angstroem
Tr[quadrupol] -14254.989105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000245 eV
added-field ion interaction -2.905514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13100E+01 rms(broyden)= 0.13096E+01
rms(prec ) = 0.14056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7700
2.1370 1.1120 0.6628 0.3147 0.3147 0.0791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.74662418
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407317.89597457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.12935597
PAW double counting = 62032.99855564 -60411.55997669
entropy T*S EENTRO = 0.00735891
eigenvalues EBANDS = -2351.20646845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.51947570 eV
energy without entropy = -377.52683460 energy(sigma->0) = -377.52192867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10030
total energy-change (2. order) :-0.2755856E+01 (-0.1406584E+00)
number of electron 674.0000011 magnetization 54.5300447
augmentation part 200.6478247 magnetization 38.1194729
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.175223 electrons x Angstroem
Tr[quadrupol] -14254.908736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000898 eV
added-field ion interaction -3.995923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11374E+01 rms(broyden)= 0.11373E+01
rms(prec ) = 0.11771E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7310
2.1216 1.1491 0.8276 0.3476 0.2957 0.2957 0.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.65556173
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407327.10188978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.50762930
PAW double counting = 62086.05867497 -60464.65204358
entropy T*S EENTRO = -0.00847409
eigenvalues EBANDS = -2340.99583912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.27533124 eV
energy without entropy = -380.26685715 energy(sigma->0) = -380.27250654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10171
total energy-change (2. order) :-0.1801744E+01 (-0.5823863E-01)
number of electron 674.0000011 magnetization 52.2484523
augmentation part 200.6222798 magnetization 36.1452387
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.193699 electrons x Angstroem
Tr[quadrupol] -14255.114514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001098 eV
added-field ion interaction -1.527628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92779E+00 rms(broyden)= 0.92777E+00
rms(prec ) = 0.96435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7369
2.1499 1.0735 1.0735 0.5761 0.3503 0.3503 0.2422 0.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.12365760
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407332.62117684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.44409508
PAW double counting = 62073.82165750 -60452.39692797
entropy T*S EENTRO = -0.00627748
eigenvalues EBANDS = -2338.70315220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.07707499 eV
energy without entropy = -382.07079751 energy(sigma->0) = -382.07498250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10413
total energy-change (2. order) :-0.3846275E+01 (-0.6186641E-01)
number of electron 674.0000011 magnetization 48.2316918
augmentation part 200.5570807 magnetization 32.7437850
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.228722 electrons x Angstroem
Tr[quadrupol] -14255.317557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001530 eV
added-field ion interaction -9.992874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95320E+00 rms(broyden)= 0.95318E+00
rms(prec ) = 0.10144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7505
2.1820 1.2383 1.2383 0.7894 0.3640 0.3640 0.0793 0.2791 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.65797846
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407355.22013590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.97850960
PAW double counting = 62078.90872898 -60457.86334391
entropy T*S EENTRO = -0.00691413
eigenvalues EBANDS = -2308.63922288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.92335045 eV
energy without entropy = -385.91643632 energy(sigma->0) = -385.92104574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11357
total energy-change (2. order) :-0.4502317E+01 (-0.1262264E+00)
number of electron 674.0000011 magnetization 44.0998237
augmentation part 200.3459140 magnetization 29.0432531
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.234574 electrons x Angstroem
Tr[quadrupol] -14256.616304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001610 eV
added-field ion interaction -14.447865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69778E+00 rms(broyden)= 0.69777E+00
rms(prec ) = 0.74113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7938
2.0060 2.0060 1.1694 0.9613 0.5316 0.0793 0.3460 0.3460 0.2798 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.20290806
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407403.95688286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.16698774
PAW double counting = 62058.25731452 -60437.55479992
entropy T*S EENTRO = -0.00998264
eigenvalues EBANDS = -2256.79226163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42566740 eV
energy without entropy = -390.41568476 energy(sigma->0) = -390.42233985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11835
total energy-change (2. order) :-0.5487974E+01 (-0.1672455E+00)
number of electron 674.0000011 magnetization 38.7377789
augmentation part 200.1774867 magnetization 24.8776188
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.214311 electrons x Angstroem
Tr[quadrupol] -14257.694974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001344 eV
added-field ion interaction -14.478648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62151E+00 rms(broyden)= 0.62149E+00
rms(prec ) = 0.64967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8645
2.5881 2.5881 1.0222 0.9521 0.6858 0.4651 0.0793 0.3285 0.3285 0.2607
0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.17239162
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407436.32077107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.57663974
PAW double counting = 61921.27840056 -60300.02588870
entropy T*S EENTRO = -0.01358879
eigenvalues EBANDS = -2226.84187406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.91364138 eV
energy without entropy = -395.90005258 energy(sigma->0) = -395.90911178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12377
total energy-change (2. order) :-0.5668657E+01 (-0.2585417E+00)
number of electron 674.0000011 magnetization 34.2316129
augmentation part 200.1280833 magnetization 22.3575612
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.174494 electrons x Angstroem
Tr[quadrupol] -14258.647079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000891 eV
added-field ion interaction -11.268023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60515E+00 rms(broyden)= 0.60513E+00
rms(prec ) = 0.62652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9788
4.2465 2.4159 1.0591 0.9286 0.9286 0.6331 0.0793 0.3391 0.3391 0.3107
0.2545 0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.38346970
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407452.80627431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.13635105
PAW double counting = 61686.49094504 -60064.14487197
entropy T*S EENTRO = -0.01726735
eigenvalues EBANDS = -2216.88569947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.58229798 eV
energy without entropy = -401.56503063 energy(sigma->0) = -401.57654220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11945
total energy-change (2. order) :-0.3670610E+01 (-0.1740495E+00)
number of electron 674.0000011 magnetization 30.3991940
augmentation part 200.1325273 magnetization 20.1159728
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.167440 electrons x Angstroem
Tr[quadrupol] -14259.009250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000820 eV
added-field ion interaction -10.312960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66232E+00 rms(broyden)= 0.66230E+00
rms(prec ) = 0.68957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0425
5.5915 2.3704 1.0446 1.0446 1.0473 0.6505 0.0793 0.3435 0.3435 0.3347
0.2611 0.2092 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.33860271
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407452.18333925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.82365219
PAW double counting = 61560.00122771 -59937.10489126
entropy T*S EENTRO = -0.00745685
eigenvalues EBANDS = -2220.38175217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.25290758 eV
energy without entropy = -405.24545074 energy(sigma->0) = -405.25042197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11678
total energy-change (2. order) :-0.3013346E+01 (-0.1147286E+00)
number of electron 674.0000011 magnetization 27.2821748
augmentation part 200.0768734 magnetization 18.1482266
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.177071 electrons x Angstroem
Tr[quadrupol] -14259.091147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000917 eV
added-field ion interaction -9.849516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55980E+00 rms(broyden)= 0.55979E+00
rms(prec ) = 0.57015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
6.9329 2.3261 1.1198 1.1198 0.9983 0.5738 0.5738 0.0793 0.3916 0.3460
0.3131 0.2620 0.2100 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.80194992
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407445.28846028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.49973667
PAW double counting = 61500.75818095 -59877.62654408
entropy T*S EENTRO = -0.01130639
eigenvalues EBANDS = -2228.66085945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.26625333 eV
energy without entropy = -408.25494694 energy(sigma->0) = -408.26248453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11406
total energy-change (2. order) :-0.2633010E+01 (-0.7457794E-01)
number of electron 674.0000011 magnetization 23.6609385
augmentation part 200.0398133 magnetization 15.7035040
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.195541 electrons x Angstroem
Tr[quadrupol] -14258.938092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001119 eV
added-field ion interaction -10.293478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54396E+00 rms(broyden)= 0.54395E+00
rms(prec ) = 0.56005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1622
8.1278 2.2980 1.1992 1.1992 0.8564 0.8564 0.7627 0.4379 0.0793 0.3247
0.3247 0.3105 0.2539 0.2102 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.35778656
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407431.22052625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.25629796
PAW double counting = 61498.06785031 -59875.04829778
entropy T*S EENTRO = -0.02174104
eigenvalues EBANDS = -2242.55168213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.89926304 eV
energy without entropy = -410.87752200 energy(sigma->0) = -410.89201603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11805
total energy-change (2. order) :-0.2336669E+01 (-0.7817866E-01)
number of electron 674.0000011 magnetization 20.6883090
augmentation part 200.0394461 magnetization 14.6095126
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.151246 electrons x Angstroem
Tr[quadrupol] -14258.612156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000669 eV
added-field ion interaction -7.059229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58447E+00 rms(broyden)= 0.58446E+00
rms(prec ) = 0.59460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
8.8217 2.3050 1.2619 1.2619 0.9339 0.9339 0.7525 0.4906 0.0793 0.3231
0.3231 0.3139 0.2434 0.2434 0.2101 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.59248544
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407402.62591151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.09665337
PAW double counting = 61497.08540908 -59874.24386852
entropy T*S EENTRO = -0.03179819
eigenvalues EBANDS = -2274.36995109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.23593210 eV
energy without entropy = -413.20413392 energy(sigma->0) = -413.22533271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11083
total energy-change (2. order) :-0.9623095E+00 (-0.3124619E-01)
number of electron 674.0000011 magnetization 19.5976686
augmentation part 200.0664712 magnetization 14.9832916
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.136266 electrons x Angstroem
Tr[quadrupol] -14258.199558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000543 eV
added-field ion interaction -5.953479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60184E+00 rms(broyden)= 0.60184E+00
rms(prec ) = 0.60825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1036
8.8606 2.3060 1.2628 1.2628 0.9369 0.9369 0.7525 0.4906 0.0793 0.3220
0.3220 0.3126 0.2385 0.2385 0.2098 0.1835 0.0462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.69836053
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407378.31627411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10198543
PAW double counting = 61463.49919634 -59840.57101135
entropy T*S EENTRO = -0.02838012
eigenvalues EBANDS = -2299.84316761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19824155 eV
energy without entropy = -414.16986143 energy(sigma->0) = -414.18878151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10358
total energy-change (2. order) :-0.3290693E+00 (-0.5415655E-02)
number of electron 674.0000011 magnetization 19.2865945
augmentation part 200.0759048 magnetization 15.1931645
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.133021 electrons x Angstroem
Tr[quadrupol] -14258.058334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000518 eV
added-field ion interaction -5.414798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59946E+00 rms(broyden)= 0.59946E+00
rms(prec ) = 0.60427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0609
8.8107 2.3047 1.2682 1.2682 0.9416 0.9416 0.7501 0.4979 0.2240 0.0793
0.3225 0.3225 0.3129 0.2479 0.2479 0.2098 0.1816 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.23706796
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407370.61362180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74954689
PAW double counting = 61449.10454034 -59826.12692981
entropy T*S EENTRO = -0.02413090
eigenvalues EBANDS = -2308.11483289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52731088 eV
energy without entropy = -414.50317998 energy(sigma->0) = -414.51926725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10676
total energy-change (2. order) :-0.8199786E-01 (-0.1326223E-02)
number of electron 674.0000011 magnetization 19.1200369
augmentation part 200.0738408 magnetization 15.1874237
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.133143 electrons x Angstroem
Tr[quadrupol] -14258.033342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000519 eV
added-field ion interaction -5.419784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60364E+00 rms(broyden)= 0.60364E+00
rms(prec ) = 0.60863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0336
8.7352 2.3033 1.2743 1.2743 0.9502 0.9502 0.5740 0.7485 0.5037 0.0793
0.3181 0.3181 0.3121 0.2389 0.2389 0.2423 0.2117 0.1963 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.23208048
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407369.35035970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.66761149
PAW double counting = 61444.79928269 -59821.80520382
entropy T*S EENTRO = -0.02247123
eigenvalues EBANDS = -2309.39129798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.60930874 eV
energy without entropy = -414.58683752 energy(sigma->0) = -414.60181833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11033
total energy-change (2. order) :-0.2912716E-01 (-0.3246274E-03)
number of electron 674.0000011 magnetization 23.0389424
augmentation part 200.0718184 magnetization 19.1960009
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.132159 electrons x Angstroem
Tr[quadrupol] -14258.024604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000511 eV
added-field ion interaction -5.379735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60568E+00 rms(broyden)= 0.60568E+00
rms(prec ) = 0.61052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
8.2804 2.9017 2.2485 1.3409 1.3409 0.9948 0.9948 0.7901 0.6110 0.6110
0.0793 0.3969 0.3316 0.3316 0.3215 0.2522 0.2522 0.2103 0.1880 0.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.27213679
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407368.83022824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63664892
PAW double counting = 61442.57353043 -59819.57141603
entropy T*S EENTRO = -0.02148210
eigenvalues EBANDS = -2309.95867500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63843590 eV
energy without entropy = -414.61695380 energy(sigma->0) = -414.63127520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15471
total energy-change (2. order) : 0.4541974E+00 (-0.1160412E-01)
number of electron 674.0000011 magnetization 27.0087395
augmentation part 200.0893596 magnetization 20.7786423
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.157167 electrons x Angstroem
Tr[quadrupol] -14258.308911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000723 eV
added-field ion interaction -6.397730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53243E+00 rms(broyden)= 0.53242E+00
rms(prec ) = 0.54370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2205
8.0657 5.3315 2.0861 1.5998 1.5998 1.0293 1.0293 0.8139 0.6257 0.6257
0.0793 0.3917 0.3295 0.3295 0.3318 0.2788 0.2714 0.2499 0.2103 0.1882
0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.25393072
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407384.60595993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29881258
PAW double counting = 61515.40392227 -59892.68518678
entropy T*S EENTRO = -0.03131447
eigenvalues EBANDS = -2293.07949224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.18423852 eV
energy without entropy = -414.15292405 energy(sigma->0) = -414.17380036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15472
total energy-change (2. order) : 0.2097888E+00 (-0.9895366E-02)
number of electron 674.0000011 magnetization 29.9579301
augmentation part 200.1045153 magnetization 21.6309986
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.172182 electrons x Angstroem
Tr[quadrupol] -14258.451436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000867 eV
added-field ion interaction -7.008924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49505E+00 rms(broyden)= 0.49503E+00
rms(prec ) = 0.50632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
7.9396 6.7137 2.0316 2.0316 1.4449 1.0342 1.0342 0.7946 0.6046 0.6046
0.4585 0.0793 0.3401 0.3401 0.3444 0.2983 0.2677 0.2487 0.2103 0.1916
0.1869 0.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.64259219
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407392.44710667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.78016061
PAW double counting = 61601.95719594 -59979.60577991
entropy T*S EENTRO = -0.01562661
eigenvalues EBANDS = -2284.54693463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97444975 eV
energy without entropy = -413.95882314 energy(sigma->0) = -413.96924088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14282
total energy-change (2. order) : 0.3358901E+00 (-0.4585445E-02)
number of electron 674.0000011 magnetization 29.2387768
augmentation part 200.1261009 magnetization 19.8969893
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.178425 electrons x Angstroem
Tr[quadrupol] -14258.413520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000931 eV
added-field ion interaction -7.263053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53284E+00 rms(broyden)= 0.53283E+00
rms(prec ) = 0.53835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
8.1330 6.1085 2.0223 2.0223 1.4537 1.0338 1.0338 0.8045 0.6074 0.6074
0.4587 0.0793 0.3422 0.3422 0.3485 0.3050 0.2634 0.2501 0.2103 0.1875
0.1918 0.1625 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.38839863
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407390.90006838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.30431115
PAW double counting = 61650.80087085 -60028.64358150
entropy T*S EENTRO = -0.00980613
eigenvalues EBANDS = -2285.83973363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.63855968 eV
energy without entropy = -413.62875355 energy(sigma->0) = -413.63529097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) :-0.1132002E+00 (-0.2746646E-03)
number of electron 674.0000011 magnetization 24.2707903
augmentation part 200.1219314 magnetization 15.1220702
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.176461 electrons x Angstroem
Tr[quadrupol] -14258.395956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000911 eV
added-field ion interaction -7.183093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51252E+00 rms(broyden)= 0.51252E+00
rms(prec ) = 0.51852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1459
9.5933 2.3256 2.3256 2.0346 2.0346 1.4930 1.0217 1.0217 0.8326 0.5654
0.5654 0.5681 0.0793 0.4258 0.3582 0.3582 0.3204 0.3204 0.2544 0.2544
0.2103 0.1884 0.1863 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.46837960
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407389.79224913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.13900352
PAW double counting = 61646.40736465 -60024.24401940
entropy T*S EENTRO = -0.01052284
eigenvalues EBANDS = -2286.98076558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75175985 eV
energy without entropy = -413.74123701 energy(sigma->0) = -413.74825224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15736
total energy-change (2. order) :-0.4903092E+00 (-0.1035405E-01)
number of electron 674.0000011 magnetization 16.9674102
augmentation part 200.1253025 magnetization 9.7260123
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.152371 electrons x Angstroem
Tr[quadrupol] -14258.018211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000679 eV
added-field ion interaction -5.747887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46303E+00 rms(broyden)= 0.46302E+00
rms(prec ) = 0.47096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2940
12.3083 2.9262 2.9262 2.1392 2.1392 1.5089 1.0634 1.0634 0.7805 0.6341
0.6341 0.6491 0.5817 0.0793 0.3520 0.3520 0.3322 0.3322 0.2888 0.2592
0.2512 0.2103 0.1883 0.1868 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.90381657
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407369.59815451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.23726467
PAW double counting = 61628.35850812 -60006.31059361
entropy T*S EENTRO = -0.02616119
eigenvalues EBANDS = -2308.06779846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.24206907 eV
energy without entropy = -414.21590788 energy(sigma->0) = -414.23334867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17148
total energy-change (2. order) :-0.7359433E+00 (-0.2126408E-01)
number of electron 674.0000011 magnetization 7.6685150
augmentation part 200.1005734 magnetization 4.1628737
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.120186 electrons x Angstroem
Tr[quadrupol] -14257.062843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000423 eV
added-field ion interaction -4.533751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57186E+00 rms(broyden)= 0.57183E+00
rms(prec ) = 0.58316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3934
15.1658 3.2031 3.2031 2.1258 2.1258 1.5481 1.1052 1.1052 0.7133 0.7133
0.6154 0.6154 0.6316 0.0793 0.3960 0.3639 0.3376 0.3376 0.2939 0.2939
0.2554 0.2513 0.2103 0.1630 0.1883 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.11820997
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407328.76860266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01297095
PAW double counting = 61622.92920027 -60001.12309918
entropy T*S EENTRO = -0.01401822
eigenvalues EBANDS = -2349.39372285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.97801239 eV
energy without entropy = -414.96399417 energy(sigma->0) = -414.97333965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17060
total energy-change (2. order) :-0.6802398E+00 (-0.2331986E-01)
number of electron 674.0000011 magnetization 5.6574707
augmentation part 200.1125031 magnetization 4.3157597
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.079231 electrons x Angstroem
Tr[quadrupol] -14256.072173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000184 eV
added-field ion interaction -2.516030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35036E+00 rms(broyden)= 0.35035E+00
rms(prec ) = 0.36609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3486
15.3216 3.2070 3.2070 2.1181 2.1181 1.5480 1.1053 1.1053 0.7532 0.6175
0.6175 0.6570 0.6423 0.0793 0.3944 0.3692 0.3374 0.3374 0.2934 0.2934
0.2550 0.2515 0.2103 0.1883 0.1864 0.1630 0.0341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.13616932
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407287.54093856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02592264
PAW double counting = 61583.68198630 -59961.97508991
entropy T*S EENTRO = 0.01682047
eigenvalues EBANDS = -2392.26417179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65825221 eV
energy without entropy = -415.67507267 energy(sigma->0) = -415.66385903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12613
total energy-change (2. order) :-0.2164294E+00 (-0.1496732E-02)
number of electron 674.0000011 magnetization 5.6646319
augmentation part 200.1293493 magnetization 4.6226066
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.072536 electrons x Angstroem
Tr[quadrupol] -14255.881135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction -1.437751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29646E+00 rms(broyden)= 0.29646E+00
rms(prec ) = 0.30931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3141
15.2365 3.2148 3.2148 2.1263 2.1263 1.5257 1.1013 1.1013 0.7733 0.6209
0.6209 0.6438 0.6302 0.0793 0.2584 0.2584 0.3747 0.3747 0.3366 0.3366
0.2922 0.2922 0.2556 0.2513 0.2103 0.1630 0.1883 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21447821
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407279.65280198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.75998223
PAW double counting = 61562.13947500 -59940.40132197
entropy T*S EENTRO = 0.01064489
eigenvalues EBANDS = -2401.20618728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87468157 eV
energy without entropy = -415.88532646 energy(sigma->0) = -415.87822987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10609
total energy-change (2. order) : 0.3018452E-01 (-0.6201581E-04)
number of electron 674.0000011 magnetization 5.8676648
augmentation part 200.1288650 magnetization 4.8279025
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.072189 electrons x Angstroem
Tr[quadrupol] -14255.905678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction -1.000095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29305E+00 rms(broyden)= 0.29305E+00
rms(prec ) = 0.30569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
15.3157 3.3508 3.3508 2.2206 2.2206 1.4275 1.0755 1.0755 0.7144 0.7144
0.6237 0.6237 0.7375 0.6872 0.6259 0.0793 0.4011 0.3424 0.3424 0.3460
0.2999 0.2999 0.2564 0.2513 0.1630 0.1883 0.1865 0.2102 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.65213541
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407279.42433645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78879463
PAW double counting = 61562.40117711 -59940.66587238
entropy T*S EENTRO = 0.01052908
eigenvalues EBANDS = -2401.86797378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84449705 eV
energy without entropy = -415.85502613 energy(sigma->0) = -415.84800674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13841
total energy-change (2. order) :-0.1276670E+00 (-0.6890175E-03)
number of electron 674.0000011 magnetization 2.9715317
augmentation part 200.1363080 magnetization 1.9541649
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.072273 electrons x Angstroem
Tr[quadrupol] -14255.734155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction -0.785627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26104E+00 rms(broyden)= 0.26104E+00
rms(prec ) = 0.27448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4037
17.8798 3.3496 3.3496 2.3538 2.3538 1.3531 1.0590 1.0590 1.0499 1.0499
0.7314 0.7314 0.6166 0.6166 0.6161 0.5014 0.0793 0.3486 0.3486 0.3464
0.3119 0.3119 0.2598 0.2598 0.2511 0.2103 0.1630 0.1883 0.1866 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.86660296
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407272.89584754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61055713
PAW double counting = 61582.37490610 -59960.81414552
entropy T*S EENTRO = 0.00976965
eigenvalues EBANDS = -2408.38505614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97216402 eV
energy without entropy = -415.98193368 energy(sigma->0) = -415.97542057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16725
total energy-change (2. order) :-0.3465232E+00 (-0.4328612E-02)
number of electron 674.0000011 magnetization -0.2799675
augmentation part 200.1762543 magnetization -0.6633976
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.061899 electrons x Angstroem
Tr[quadrupol] -14254.880449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction -0.303490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16864E+00 rms(broyden)= 0.16863E+00
rms(prec ) = 0.17820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
20.8063 3.1217 3.1217 2.4128 2.4128 1.2674 1.2674 1.3455 1.0679 1.0679
0.7805 0.7805 0.6209 0.6209 0.6420 0.5913 0.0793 0.3769 0.3518 0.3518
0.3259 0.3259 0.3015 0.2592 0.2502 0.2502 0.2103 0.1883 0.1865 0.1630
0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.34878076
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407241.19382464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02592977
PAW double counting = 61602.97138022 -59981.85356286
entropy T*S EENTRO = 0.00179739
eigenvalues EBANDS = -2439.88023724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31868727 eV
energy without entropy = -416.32048467 energy(sigma->0) = -416.31928640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16933
total energy-change (2. order) :-0.3055667E+00 (-0.4589329E-02)
number of electron 674.0000011 magnetization -0.4064666
augmentation part 200.2340022 magnetization -0.0094132
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.010191 electrons x Angstroem
Tr[quadrupol] -14253.971940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.445242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18379E+00 rms(broyden)= 0.18378E+00
rms(prec ) = 0.19036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4509
21.0202 3.1238 3.1238 2.4022 2.4022 1.3510 1.3510 1.3421 1.0819 1.0819
0.8280 0.8280 0.5947 0.5947 0.6389 0.5889 0.0793 0.3631 0.3517 0.3517
0.3363 0.3363 0.3124 0.2740 0.2545 0.2545 0.2480 0.2103 0.1883 0.1865
0.1630 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20713783
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407209.30118012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.55392967
PAW double counting = 61574.20627277 -59953.21118572
entropy T*S EENTRO = 0.00263580
eigenvalues EBANDS = -2471.34291353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62425397 eV
energy without entropy = -416.62688976 energy(sigma->0) = -416.62513256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14164
total energy-change (2. order) :-0.1707628E+00 (-0.9049577E-03)
number of electron 674.0000011 magnetization 0.0937397
augmentation part 200.2339434 magnetization 0.5538104
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.006157 electrons x Angstroem
Tr[quadrupol] -14253.768740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.379195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14924E+00 rms(broyden)= 0.14924E+00
rms(prec ) = 0.15751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4461
21.1598 3.1382 3.1382 2.4590 2.4590 1.4148 1.4148 1.3483 1.1320 1.1320
0.9014 0.9014 0.5397 0.5397 0.6423 0.5583 0.5583 0.5607 0.0793 0.3489
0.3489 0.3527 0.3168 0.3168 0.2910 0.2577 0.2516 0.2438 0.2103 0.1883
0.1865 0.1630 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.03157756
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407201.58115196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35005258
PAW double counting = 61579.70827006 -59958.77278663
entropy T*S EENTRO = 0.00324770
eigenvalues EBANDS = -2479.79527537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79501674 eV
energy without entropy = -416.79826444 energy(sigma->0) = -416.79609931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14658
total energy-change (2. order) :-0.2702258E+00 (-0.1366305E-02)
number of electron 674.0000011 magnetization 1.0122978
augmentation part 200.2203743 magnetization 1.3973022
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.001738 electrons x Angstroem
Tr[quadrupol] -14253.417500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.122628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11010E+00 rms(broyden)= 0.11010E+00
rms(prec ) = 0.11517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4523
21.5855 3.2028 3.2028 2.6650 2.6650 1.3332 1.3332 1.4609 1.2203 1.2203
0.9450 0.9450 0.5886 0.5886 0.6716 0.6203 0.6203 0.5507 0.0793 0.3505
0.3505 0.3571 0.3232 0.3232 0.2922 0.2579 0.2506 0.2477 0.2103 0.2142
0.1883 0.1865 0.1630 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52975544
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407193.47141275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05357981
PAW double counting = 61594.83936388 -59973.94802002
entropy T*S EENTRO = 0.00199377
eigenvalues EBANDS = -2487.33155198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06524252 eV
energy without entropy = -417.06723629 energy(sigma->0) = -417.06590711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15474
total energy-change (2. order) :-0.1813402E+00 (-0.2386421E-02)
number of electron 674.0000011 magnetization 1.4162737
augmentation part 200.2024518 magnetization 1.6021853
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.023238 electrons x Angstroem
Tr[quadrupol] -14252.942688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -1.639285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92443E-01 rms(broyden)= 0.92441E-01
rms(prec ) = 0.99739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4335
21.8262 3.2304 3.2304 2.7121 2.7121 1.7365 1.3264 1.3264 1.1662 1.0062
0.9674 0.9674 0.6989 0.5995 0.5995 0.5983 0.5983 0.5760 0.0793 0.3998
0.3505 0.3505 0.3466 0.3170 0.3170 0.2891 0.2573 0.2522 0.2447 0.2103
0.1883 0.1865 0.1630 0.1664 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.01308250
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407181.81553363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84972910
PAW double counting = 61607.41490782 -59986.48939229
entropy T*S EENTRO = 0.00026539
eigenvalues EBANDS = -2497.48069097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24658273 eV
energy without entropy = -417.24684813 energy(sigma->0) = -417.24667120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13402
total energy-change (2. order) : 0.5079765E-02 (-0.5667972E-03)
number of electron 674.0000011 magnetization 1.4579527
augmentation part 200.1976249 magnetization 1.5291360
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.021803 electrons x Angstroem
Tr[quadrupol] -14252.771609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -1.538041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83383E-01 rms(broyden)= 0.83382E-01
rms(prec ) = 0.84349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4235
21.9951 3.2328 3.2328 2.6769 2.6769 1.9566 1.3507 1.3507 1.1735 1.1735
0.8708 0.8708 0.7386 0.7386 0.6641 0.6641 0.5684 0.5684 0.5350 0.0793
0.3772 0.3504 0.3504 0.3242 0.3242 0.2952 0.2735 0.2103 0.2574 0.2516
0.2438 0.1883 0.1865 0.1630 0.1677 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.11432796
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407176.69480428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85010251
PAW double counting = 61606.66544997 -59985.67469355
entropy T*S EENTRO = -0.00053378
eigenvalues EBANDS = -2502.76240113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24150297 eV
energy without entropy = -417.24096918 energy(sigma->0) = -417.24132504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12219
total energy-change (2. order) :-0.5059523E-01 (-0.3234026E-03)
number of electron 674.0000011 magnetization 1.3017441
augmentation part 200.1971604 magnetization 1.3030761
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.015140 electrons x Angstroem
Tr[quadrupol] -14252.631103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -1.067983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78233E-01 rms(broyden)= 0.78233E-01
rms(prec ) = 0.81263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4154
22.2256 3.2173 3.2173 2.6101 2.6101 2.2408 1.3730 1.3730 1.1866 1.1866
0.9302 0.9302 0.8100 0.8100 0.5822 0.5822 0.6488 0.6488 0.5578 0.0793
0.4470 0.3531 0.3531 0.3324 0.3324 0.3335 0.2970 0.2667 0.2578 0.2519
0.2447 0.2103 0.1883 0.1865 0.1630 0.1669 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.58439315
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407171.93372762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80087506
PAW double counting = 61604.97388598 -59983.93137829
entropy T*S EENTRO = -0.00054331
eigenvalues EBANDS = -2508.04665248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29209819 eV
energy without entropy = -417.29155488 energy(sigma->0) = -417.29191709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12927
total energy-change (2. order) :-0.4517295E-01 (-0.6968073E-03)
number of electron 674.0000011 magnetization 0.5777044
augmentation part 200.1979810 magnetization 0.5304875
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.027356 electrons x Angstroem
Tr[quadrupol] -14252.300388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.848140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60668E-01 rms(broyden)= 0.60667E-01
rms(prec ) = 0.61443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4332
22.6285 3.5402 3.1884 3.1884 2.3453 2.3453 1.3988 1.3988 1.2937 1.1802
1.1802 0.8323 0.8323 0.8664 0.6797 0.6797 0.5887 0.5887 0.6411 0.5376
0.0793 0.3840 0.3517 0.3517 0.3285 0.3285 0.3069 0.3035 0.2598 0.2571
0.2524 0.2440 0.2103 0.1883 0.1865 0.1630 0.1670 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.80422175
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407162.77404915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73881472
PAW double counting = 61605.85237749 -59984.77893391
entropy T*S EENTRO = -0.00066905
eigenvalues EBANDS = -2516.44008232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33727115 eV
energy without entropy = -417.33660210 energy(sigma->0) = -417.33704813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13324
total energy-change (2. order) :-0.1058612E+00 (-0.8501543E-03)
number of electron 674.0000011 magnetization 0.2333522
augmentation part 200.2070822 magnetization 0.2791592
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.043359 electrons x Angstroem
Tr[quadrupol] -14251.880050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -2.670589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47486E-01 rms(broyden)= 0.47485E-01
rms(prec ) = 0.51881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4294
22.7271 4.0171 3.1893 3.1893 2.4181 2.4181 1.4165 1.4165 1.4067 1.2053
1.2053 0.8601 0.8601 0.7692 0.7692 0.5851 0.5851 0.6273 0.6273 0.5151
0.0793 0.4379 0.3576 0.3576 0.3532 0.3345 0.3345 0.3066 0.2918 0.2103
0.2574 0.2512 0.2512 0.2454 0.1883 0.1865 0.1630 0.1670 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.98173930
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407150.38583103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61081246
PAW double counting = 61598.04113530 -59976.90824801
entropy T*S EENTRO = -0.00063718
eigenvalues EBANDS = -2528.04315256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44313239 eV
energy without entropy = -417.44249521 energy(sigma->0) = -417.44291999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12385
total energy-change (2. order) :-0.5249581E-01 (-0.4472528E-03)
number of electron 674.0000011 magnetization 0.1311192
augmentation part 200.2087180 magnetization 0.2186677
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.051167 electrons x Angstroem
Tr[quadrupol] -14251.621259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -2.998820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38388E-01 rms(broyden)= 0.38387E-01
rms(prec ) = 0.41873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4529
22.8634 5.0630 3.1973 3.1973 2.4980 2.4980 1.5983 1.4217 1.4217 1.2167
1.2167 0.9489 0.9489 0.7819 0.7819 0.5847 0.5847 0.6228 0.6228 0.5831
0.5831 0.0793 0.4418 0.3528 0.3528 0.3397 0.3315 0.3315 0.2966 0.2103
0.2720 0.2576 0.2502 0.2502 0.2431 0.1883 0.1865 0.1630 0.1670 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.65348671
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407142.72534904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55345289
PAW double counting = 61593.72737219 -59972.53218849
entropy T*S EENTRO = -0.00017287
eigenvalues EBANDS = -2535.43327893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49562820 eV
energy without entropy = -417.49545532 energy(sigma->0) = -417.49557057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12571
total energy-change (2. order) :-0.5927027E-01 (-0.6268022E-03)
number of electron 674.0000011 magnetization -0.1321634
augmentation part 200.2027019 magnetization -0.0620410
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.063013 electrons x Angstroem
Tr[quadrupol] -14251.421184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction -3.317089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29760E-01 rms(broyden)= 0.29760E-01
rms(prec ) = 0.31384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
23.3632 6.9041 3.2116 3.2116 2.4661 2.4661 1.6723 1.4042 1.4042 1.3212
1.3212 1.0309 1.0309 0.7910 0.7910 0.5876 0.5876 0.6573 0.6573 0.6080
0.6080 0.5110 0.0793 0.3757 0.3521 0.3521 0.3296 0.3296 0.3062 0.3062
0.2103 0.2657 0.2570 0.2524 0.2460 0.2407 0.1883 0.1865 0.1630 0.1670
0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.33517767
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407136.90804955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49856970
PAW double counting = 61597.54776674 -59976.31571881
entropy T*S EENTRO = -0.00031246
eigenvalues EBANDS = -2540.97338109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55489847 eV
energy without entropy = -417.55458601 energy(sigma->0) = -417.55479432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12099
total energy-change (2. order) :-0.1006090E+00 (-0.4263997E-03)
number of electron 674.0000011 magnetization -0.0844434
augmentation part 200.2012879 magnetization 0.0090095
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.074244 electrons x Angstroem
Tr[quadrupol] -14251.236123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction -3.686769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20680E-01 rms(broyden)= 0.20680E-01
rms(prec ) = 0.21872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
23.5763 8.2129 3.2087 3.2087 2.4930 2.4930 1.7663 1.3854 1.3854 1.4344
1.4344 1.0173 1.0173 0.7710 0.7710 0.7522 0.7522 0.5878 0.5878 0.6221
0.6221 0.4891 0.4891 0.0793 0.3525 0.3525 0.3543 0.3294 0.3294 0.3052
0.2994 0.2103 0.2658 0.2577 0.2517 0.2445 0.2409 0.1883 0.1865 0.1630
0.1670 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.96545338
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407131.74418119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39197994
PAW double counting = 61601.76190958 -59980.53584742
entropy T*S EENTRO = -0.00015932
eigenvalues EBANDS = -2545.75571178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65550747 eV
energy without entropy = -417.65534815 energy(sigma->0) = -417.65545436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11203
total energy-change (2. order) :-0.8528875E-01 (-0.1115219E-03)
number of electron 674.0000011 magnetization 0.0272160
augmentation part 200.2032078 magnetization 0.0878296
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.083801 electrons x Angstroem
Tr[quadrupol] -14251.194245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction -3.911321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13402E-01 rms(broyden)= 0.13401E-01
rms(prec ) = 0.14697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
23.4691 9.6414 3.1974 3.1974 2.6516 2.6516 1.8742 1.3840 1.3840 1.5066
1.3010 0.9961 0.9961 0.9539 0.9539 0.7724 0.7724 0.5870 0.5870 0.6276
0.5896 0.5896 0.5287 0.0793 0.3871 0.3531 0.3531 0.3331 0.3331 0.3359
0.2995 0.2995 0.2103 0.2637 0.2575 0.2518 0.2446 0.2403 0.1883 0.1865
0.1630 0.1670 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.74085627
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407130.54439129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30893176
PAW double counting = 61601.77479572 -59980.54360080
entropy T*S EENTRO = -0.00018428
eigenvalues EBANDS = -2546.73825291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74079622 eV
energy without entropy = -417.74061194 energy(sigma->0) = -417.74073479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10858
total energy-change (2. order) :-0.4845227E-01 (-0.5219593E-04)
number of electron 674.0000011 magnetization 0.0037005
augmentation part 200.2057844 magnetization 0.0202812
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.091716 electrons x Angstroem
Tr[quadrupol] -14251.199419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000246 eV
added-field ion interaction -4.007064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12122E-01 rms(broyden)= 0.12122E-01
rms(prec ) = 0.12946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5435
23.4341 10.4526 3.1958 3.1958 2.6846 2.6846 1.9375 1.7281 1.3848 1.3848
1.0213 1.0213 1.0503 1.0503 1.0397 0.7966 0.7966 0.5867 0.5867 0.6612
0.6109 0.6109 0.4870 0.4629 0.0793 0.3523 0.3523 0.3582 0.3305 0.3305
0.3212 0.2962 0.2891 0.2103 0.2638 0.2578 0.2519 0.2445 0.2403 0.1883
0.1865 0.1630 0.1670 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.64507304
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407130.71459022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26836402
PAW double counting = 61599.31723461 -59978.07469973
entropy T*S EENTRO = -0.00014240
eigenvalues EBANDS = -2546.49153713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78924849 eV
energy without entropy = -417.78910609 energy(sigma->0) = -417.78920102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10375
total energy-change (2. order) :-0.9873088E-02 (-0.1554496E-04)
number of electron 674.0000011 magnetization -0.0633440
augmentation part 200.2063340 magnetization -0.0524401
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.096200 electrons x Angstroem
Tr[quadrupol] -14251.216099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction -3.915951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71417E-02 rms(broyden)= 0.71413E-02
rms(prec ) = 0.78736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5669
23.4140 11.0391 3.0727 3.0727 2.4990 1.9021 1.5902 1.5902 1.1831 1.1831
0.8807 0.8807 0.7892 0.7892 0.6026 0.6026 0.6357 0.6357 0.6121 0.4905
0.4905 0.0867 0.3941 0.3608 0.3458 0.3309 0.3041 0.3013 0.1629 0.1668
0.1652 0.1861 0.1883 0.2115 0.2668 0.2615 0.2391 0.2441 0.2516 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.73616134
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407131.00121006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26164777
PAW double counting = 61597.81653374 -59976.57664541
entropy T*S EENTRO = -0.00015094
eigenvalues EBANDS = -2546.29650736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79912158 eV
energy without entropy = -417.79897064 energy(sigma->0) = -417.79907127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10087
total energy-change (2. order) :-0.2168505E-02 (-0.6911646E-05)
number of electron 674.0000011 magnetization -0.0109589
augmentation part 200.2057499 magnetization 0.0085926
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.099868 electrons x Angstroem
Tr[quadrupol] -14251.236882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000292 eV
added-field ion interaction -3.767288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68933E-02 rms(broyden)= 0.68931E-02
rms(prec ) = 0.86606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5634
23.3541 11.3965 3.1088 3.1088 2.6478 1.9927 1.7105 1.7105 1.1685 1.1685
0.8913 0.8913 0.8104 0.8104 0.7477 0.5852 0.5852 0.6376 0.6376 0.5119
0.5119 0.0821 0.4340 0.3750 0.3533 0.3533 0.3274 0.3016 0.3016 0.1628
0.1652 0.1668 0.1862 0.1882 0.2113 0.2643 0.2605 0.2515 0.2392 0.2428
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.88480385
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407131.37545085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26059667
PAW double counting = 61597.44688660 -59976.21832459
entropy T*S EENTRO = -0.00017646
eigenvalues EBANDS = -2546.06067463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80129009 eV
energy without entropy = -417.80111362 energy(sigma->0) = -417.80123126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8167
total energy-change (2. order) :-0.1539364E-02 (-0.4793249E-05)
number of electron 674.0000011 magnetization 0.0261968
augmentation part 200.2048526 magnetization 0.0325580
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.102944 electrons x Angstroem
Tr[quadrupol] -14251.270696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000310 eV
added-field ion interaction -3.576197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38766E-02 rms(broyden)= 0.38764E-02
rms(prec ) = 0.51109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5505
23.3204 11.4848 3.1470 3.1470 2.6207 2.2502 1.7088 1.7088 1.2071 1.2071
0.8779 0.8779 0.8438 0.8438 0.7917 0.6618 0.6618 0.5932 0.5932 0.5742
0.0813 0.4749 0.4397 0.4397 0.3658 0.3443 0.3443 0.1628 0.1652 0.1668
0.1862 0.1882 0.3258 0.3007 0.3007 0.2114 0.2647 0.2601 0.2516 0.2382
0.2436 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.07587586
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407132.18265986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26401848
PAW double counting = 61596.68890530 -59975.46011449
entropy T*S EENTRO = -0.00019570
eigenvalues EBANDS = -2545.44970836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80282945 eV
energy without entropy = -417.80263375 energy(sigma->0) = -417.80276421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7565
total energy-change (2. order) :-0.7071935E-03 (-0.2619157E-05)
number of electron 674.0000011 magnetization 0.0289085
augmentation part 200.2045290 magnetization 0.0263369
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.105218 electrons x Angstroem
Tr[quadrupol] -14251.303141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000324 eV
added-field ion interaction -3.341260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29230E-02 rms(broyden)= 0.29229E-02
rms(prec ) = 0.33472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
23.2602 11.5717 3.1377 3.1377 2.6200 2.6200 1.6941 1.6941 1.2777 1.1428
1.1428 0.9043 0.9043 0.7984 0.7984 0.6726 0.6726 0.6627 0.5691 0.5691
0.5247 0.5247 0.0789 0.4274 0.3894 0.3655 0.1629 0.1668 0.1652 0.1861
0.1882 0.2109 0.3414 0.3276 0.3276 0.2993 0.2993 0.2388 0.2434 0.2442
0.2515 0.2612 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.31079974
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407132.86473833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26676413
PAW double counting = 61596.37812093 -59975.15280948
entropy T*S EENTRO = -0.00019338
eigenvalues EBANDS = -2545.00252959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80353664 eV
energy without entropy = -417.80334326 energy(sigma->0) = -417.80347218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7060
total energy-change (2. order) :-0.3730162E-03 (-0.1470406E-05)
number of electron 674.0000011 magnetization 0.0224689
augmentation part 200.2043280 magnetization 0.0175336
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.108006 electrons x Angstroem
Tr[quadrupol] -14251.336058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000341 eV
added-field ion interaction -3.107538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23004E-02 rms(broyden)= 0.23002E-02
rms(prec ) = 0.27599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
23.2333 11.6670 3.1440 3.1440 2.7770 2.7770 1.7342 1.7342 1.5652 1.1163
1.1163 0.9603 0.9603 0.7996 0.7996 0.7452 0.6796 0.6796 0.5603 0.5603
0.5985 0.5042 0.5042 0.0800 0.4025 0.3794 0.3492 0.3492 0.1630 0.1668
0.1651 0.1860 0.1883 0.2108 0.3309 0.3131 0.2971 0.2971 0.2622 0.2639
0.2515 0.2389 0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.54450433
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407133.61566096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26969093
PAW double counting = 61595.86228640 -59974.64186582
entropy T*S EENTRO = -0.00019178
eigenvalues EBANDS = -2544.48372209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80390966 eV
energy without entropy = -417.80371788 energy(sigma->0) = -417.80384573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6685
total energy-change (2. order) :-0.2926491E-03 (-0.7933178E-06)
number of electron 674.0000011 magnetization 0.0070131
augmentation part 200.2042868 magnetization 0.0020404
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.109862 electrons x Angstroem
Tr[quadrupol] -14251.380144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000353 eV
added-field ion interaction -2.505363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16342E-02 rms(broyden)= 0.16340E-02
rms(prec ) = 0.20750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4285
17.1182 11.2014 2.7624 2.7624 3.0298 2.2615 1.7470 1.7470 1.1182 1.1182
0.8476 0.8476 0.7899 0.7899 0.8168 0.5858 0.5858 0.6003 0.6003 0.5091
0.4718 0.1160 0.3735 0.3735 0.3561 0.1649 0.1669 0.1667 0.1884 0.1868
0.3252 0.3066 0.2961 0.2816 0.2883 0.2633 0.2510 0.2375 0.2428 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.14666673
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407134.10468673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27161209
PAW double counting = 61595.50063296 -59974.28242310
entropy T*S EENTRO = -0.00019544
eigenvalues EBANDS = -2544.59685814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80420231 eV
energy without entropy = -417.80400687 energy(sigma->0) = -417.80413716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6624
total energy-change (2. order) :-0.1753878E-03 (-0.6542813E-06)
number of electron 674.0000011 magnetization 0.0021849
augmentation part 200.2042262 magnetization -0.0005501
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.111102 electrons x Angstroem
Tr[quadrupol] -14251.425222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000361 eV
added-field ion interaction -1.870675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96156E-03 rms(broyden)= 0.96128E-03
rms(prec ) = 0.10490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4205
17.1122 11.3086 2.7995 2.7995 3.0349 2.2756 1.8082 1.8082 1.1445 1.1445
1.1083 0.8495 0.8495 0.7712 0.7712 0.5612 0.5612 0.6108 0.6108 0.5457
0.5457 0.4564 0.1012 0.3795 0.3588 0.3449 0.1639 0.1668 0.1654 0.1883
0.1863 0.3196 0.3014 0.2946 0.2825 0.2378 0.2511 0.2429 0.2444 0.2697
0.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.78134692
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407134.61799654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27333559
PAW double counting = 61595.28107654 -59974.06634824
entropy T*S EENTRO = -0.00018798
eigenvalues EBANDS = -2544.71665331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80437770 eV
energy without entropy = -417.80418972 energy(sigma->0) = -417.80431504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5888
total energy-change (2. order) :-0.1881473E-03 (-0.3172465E-06)
number of electron 674.0000011 magnetization -0.0003155
augmentation part 200.2043568 magnetization -0.0012893
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.111892 electrons x Angstroem
Tr[quadrupol] -14251.479671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000366 eV
added-field ion interaction -0.882447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84323E-03 rms(broyden)= 0.84297E-03
rms(prec ) = 0.92391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4094
17.0973 11.3590 2.8265 2.8265 3.0381 2.3737 1.8936 1.8936 1.2530 1.1411
1.1411 0.8646 0.8646 0.7618 0.7618 0.6940 0.5661 0.5661 0.6534 0.5876
0.5101 0.4736 0.1028 0.3847 0.3607 0.3558 0.1642 0.1668 0.1652 0.1883
0.1862 0.3216 0.3053 0.3030 0.2837 0.2837 0.2293 0.2630 0.2513 0.2447
0.2437 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.76956992
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407134.82378330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27366394
PAW double counting = 61595.20488331 -59973.99151934
entropy T*S EENTRO = -0.00019187
eigenvalues EBANDS = -2545.49823782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80456584 eV
energy without entropy = -417.80437397 energy(sigma->0) = -417.80450189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5164
total energy-change (2. order) :-0.1781372E-03 (-0.2286506E-06)
number of electron 674.0000011 magnetization 0.0018321
augmentation part 200.2043264 magnetization 0.0019260
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.112233 electrons x Angstroem
Tr[quadrupol] -14251.585154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000369 eV
added-field ion interaction 1.124024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60699E-03 rms(broyden)= 0.60664E-03
rms(prec ) = 0.71210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
17.1672 11.4383 2.8074 2.8074 3.0380 2.4441 1.9144 1.9144 1.4604 1.1420
1.1420 0.8632 0.8632 0.8279 0.7443 0.7443 0.6033 0.6033 0.6018 0.6018
0.5138 0.5138 0.0989 0.4159 0.3654 0.3654 0.3540 0.1635 0.1668 0.1653
0.1864 0.1883 0.2162 0.3204 0.3008 0.3008 0.2871 0.2630 0.2673 0.2513
0.2406 0.2431 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.77603887
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407135.02948502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27419151
PAW double counting = 61595.20037240 -59973.98797385
entropy T*S EENTRO = -0.00019092
eigenvalues EBANDS = -2547.29874630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80474398 eV
energy without entropy = -417.80455306 energy(sigma->0) = -417.80468034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4230
total energy-change (2. order) :-0.8091539E-04 (-0.1009906E-06)
number of electron 674.0000011 magnetization 0.0002397
augmentation part 200.2042752 magnetization 0.0000384
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.112516 electrons x Angstroem
Tr[quadrupol] -14251.637586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000370 eV
added-field ion interaction 2.133972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35547E-03 rms(broyden)= 0.35490E-03
rms(prec ) = 0.40580E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3923
17.2090 11.4593 2.7912 2.7912 3.0774 2.6070 2.0807 1.7960 1.5768 1.1412
1.1412 0.8703 0.8703 1.0050 0.7560 0.7560 0.5912 0.5912 0.6149 0.6149
0.6084 0.5076 0.4793 0.0981 0.3961 0.3695 0.3570 0.1638 0.1668 0.1653
0.1864 0.1882 0.1996 0.3306 0.3175 0.2999 0.2999 0.2836 0.2632 0.2602
0.2513 0.2405 0.2444 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.78598440
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407135.12898993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27444303
PAW double counting = 61595.24579171 -59974.03347779
entropy T*S EENTRO = -0.00019369
eigenvalues EBANDS = -2548.20943195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80482490 eV
energy without entropy = -417.80463121 energy(sigma->0) = -417.80476033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5565
total energy-change (2. order) :-0.1072218E-03 (-0.2458451E-06)
number of electron 674.0000011 magnetization 0.0000057
augmentation part 200.2041296 magnetization 0.0000811
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.115515 electrons x Angstroem
Tr[quadrupol] -14251.341774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000390 eV
added-field ion interaction -3.668245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23547E-02 rms(broyden)= 0.23545E-02
rms(prec ) = 0.34548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1125
12.4315 3.0839 3.0839 2.5361 2.5361 2.2965 1.9416 1.4211 1.4211 1.1494
1.1494 0.8277 0.8277 0.8229 0.8229 0.0120 0.5445 0.5445 0.6194 0.5732
0.5330 0.5330 0.4209 0.3938 0.1632 0.1665 0.1650 0.1819 0.1869 0.3445
0.3445 0.3185 0.3005 0.3005 0.2367 0.2522 0.2434 0.2434 0.2601 0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.98374799
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407135.23686424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27476754
PAW double counting = 61595.21556627 -59974.00292716
entropy T*S EENTRO = -0.00020010
eigenvalues EBANDS = -2542.30007175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80493212 eV
energy without entropy = -417.80473202 energy(sigma->0) = -417.80486542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4638
total energy-change (2. order) :-0.1540445E-04 (-0.1339680E-06)
number of electron 674.0000011 magnetization -0.0005351
augmentation part 200.2040998 magnetization -0.0004154
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.117533 electrons x Angstroem
Tr[quadrupol] -14251.200408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction -6.537744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35477E-02 rms(broyden)= 0.35476E-02
rms(prec ) = 0.52466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
12.4334 3.2425 3.2425 2.3938 2.3938 2.3674 1.9273 1.4717 1.4717 1.1779
1.1779 0.8510 0.8510 0.8697 0.7627 0.7366 0.6167 0.6167 0.0039 0.6186
0.5778 0.5198 0.4195 0.4040 0.3692 0.3598 0.1615 0.1650 0.1667 0.1778
0.1860 0.3202 0.3041 0.3041 0.2878 0.2643 0.2367 0.2526 0.2526 0.2433
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.11423504
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407135.28683710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27491678
PAW double counting = 61595.17951164 -59973.96692978
entropy T*S EENTRO = -0.00020223
eigenvalues EBANDS = -2539.38069121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80494752 eV
energy without entropy = -417.80474529 energy(sigma->0) = -417.80488011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.2165571E-04 (-0.1343949E-06)
number of electron 674.0000011 magnetization -0.0015547
augmentation part 200.2040667 magnetization -0.0012975
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.118692 electrons x Angstroem
Tr[quadrupol] -14251.127082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000412 eV
added-field ion interaction -8.018739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48040E-02 rms(broyden)= 0.48039E-02
rms(prec ) = 0.71031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1146
12.4472 3.8503 3.2092 2.4479 2.4479 2.3814 2.0140 1.5331 1.5331 1.1114
1.1114 0.8821 0.8821 0.9004 0.9004 0.6197 0.6197 0.0030 0.6868 0.6434
0.5679 0.5146 0.4620 0.4050 0.1614 0.1650 0.1667 0.1778 0.1860 0.3725
0.3606 0.3483 0.3112 0.3112 0.3026 0.2810 0.2367 0.2649 0.2541 0.2541
0.2433 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.63323167
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407135.27593215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27486886
PAW double counting = 61595.18583713 -59973.97316915
entropy T*S EENTRO = -0.00020446
eigenvalues EBANDS = -2537.91065041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80496918 eV
energy without entropy = -417.80476472 energy(sigma->0) = -417.80490103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2603
total energy-change (2. order) :-0.2405974E-04 (-0.6289838E-08)
number of electron 674.0000011 magnetization -0.0039020
augmentation part 200.2040751 magnetization -0.0033859
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.119084 electrons x Angstroem
Tr[quadrupol] -14251.093100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000415 eV
added-field ion interaction -8.755806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42817E-02 rms(broyden)= 0.42817E-02
rms(prec ) = 0.63380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
12.5602 4.5576 3.3043 2.6289 2.6289 2.3820 2.0432 1.5206 1.5206 0.9029
0.9029 1.1304 1.1304 0.8763 0.8763 0.8734 0.5981 0.5981 0.0031 0.5829
0.5829 0.5628 0.5173 0.4100 0.3780 0.3603 0.3603 0.3538 0.1615 0.1860
0.1752 0.1650 0.1667 0.3178 0.3035 0.3035 0.2819 0.2646 0.2353 0.2522
0.2522 0.2423 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.89616279
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407135.32531492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27499983
PAW double counting = 61595.15636899 -59973.94359769
entropy T*S EENTRO = -0.00020322
eigenvalues EBANDS = -2537.12445835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80499324 eV
energy without entropy = -417.80479002 energy(sigma->0) = -417.80492550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2766
total energy-change (2. order) :-0.3227729E-04 (-0.1695338E-07)
number of electron 674.0000011 magnetization -0.0044631
augmentation part 200.2041153 magnetization -0.0033382
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.118712 electrons x Angstroem
Tr[quadrupol] -14251.094176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000412 eV
added-field ion interaction -8.728462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30938E-02 rms(broyden)= 0.30937E-02
rms(prec ) = 0.45933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
12.6035 4.8604 3.3283 2.6969 2.6969 2.4036 2.0933 1.5039 1.5039 0.9014
0.9014 1.1396 1.1396 0.9511 0.8738 0.8738 0.6065 0.6065 0.0025 0.6046
0.6046 0.5564 0.4918 0.4918 0.3965 0.3858 0.3601 0.3601 0.1602 0.1650
0.1667 0.1750 0.1860 0.3163 0.3045 0.3045 0.2874 0.2690 0.2349 0.2636
0.2536 0.2518 0.2438 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.92350939
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407135.36131644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27509384
PAW double counting = 61595.13253029 -59973.91959298
entropy T*S EENTRO = -0.00020030
eigenvalues EBANDS = -2537.11609865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80502551 eV
energy without entropy = -417.80482521 energy(sigma->0) = -417.80495875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4877
total energy-change (2. order) :-0.3805178E-04 (-0.1464854E-06)
number of electron 674.0000011 magnetization -0.0075386
augmentation part 200.2041178 magnetization -0.0062149
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.118060 electrons x Angstroem
Tr[quadrupol] -14251.112472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000408 eV
added-field ion interaction -8.328298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17674E-02 rms(broyden)= 0.17672E-02
rms(prec ) = 0.26146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0595
12.1586 4.6407 2.7619 1.4824 1.4824 1.6482 1.6482 1.1895 1.1895 0.9380
0.9380 1.0765 1.0765 0.0013 0.8352 0.8352 0.5990 0.5990 0.6524 0.6075
0.6075 0.5164 0.4086 0.1650 0.1667 0.1725 0.1862 0.3703 0.3703 0.3488
0.3185 0.3042 0.3011 0.2772 0.2368 0.2426 0.2426 0.2647 0.2669 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.32367721
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407135.40939628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27525356
PAW double counting = 61595.14192729 -59973.92879927
entropy T*S EENTRO = -0.00019803
eigenvalues EBANDS = -2537.46857738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80506357 eV
energy without entropy = -417.80486554 energy(sigma->0) = -417.80499756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5331
total energy-change (2. order) :-0.4866090E-04 (-0.1825801E-06)
number of electron 674.0000011 magnetization -0.0052182
augmentation part 200.2041476 magnetization -0.0032168
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.117128 electrons x Angstroem
Tr[quadrupol] -14251.130212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction -7.913030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30813E-03 rms(broyden)= 0.30691E-03
rms(prec ) = 0.32689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
12.1504 4.6836 3.0132 1.7256 1.7256 1.7012 1.7012 1.1431 1.1431 0.9365
0.9365 1.0030 1.0030 0.9225 0.0012 0.6395 0.6395 0.6863 0.6501 0.5523
0.5523 0.5723 0.5723 0.3881 0.3701 0.3561 0.1862 0.1714 0.1649 0.1667
0.3301 0.3056 0.3042 0.3006 0.2769 0.2724 0.2649 0.2378 0.2420 0.2420
0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.73895178
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407135.43409373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27525267
PAW double counting = 61595.11819334 -59973.90470547
entropy T*S EENTRO = -0.00019539
eigenvalues EBANDS = -2537.85956476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80511223 eV
energy without entropy = -417.80491684 energy(sigma->0) = -417.80504710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2461
total energy-change (2. order) : 0.3456807E-07 (-0.4118112E-08)
number of electron 674.0000011 magnetization -0.0052182
augmentation part 200.2041476 magnetization -0.0032168
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.117220 electrons x Angstroem
Tr[quadrupol] -14251.130317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000402 eV
added-field ion interaction -7.919264 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.73271672
Ewald energy TEWEN = 357231.31041602
-Hartree energ DENC = -407135.46605600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27537958
PAW double counting = 61595.10487388 -59973.89153554
entropy T*S EENTRO = -0.00019593
eigenvalues EBANDS = -2537.82134423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80511219 eV
energy without entropy = -417.80491626 energy(sigma->0) = -417.80504688
--------------------------------------------------------------------------------------------------------
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 -73.8390 2 -73.8397 3 -73.8372 4 -73.8380 5 -73.8263
6 -73.8133 7 -73.8230 8 -73.8310 9 -73.8420 10 -73.8328
11 -73.8458 12 -73.8160 13 -73.8386 14 -73.8403 15 -73.8457
16 -73.8353 17 -74.3671 18 -74.3690 19 -74.3529 20 -74.3412
21 -74.3682 22 -74.3618 23 -74.3500 24 -74.3652 25 -74.3338
26 -74.3585 27 -74.3565 28 -74.3610 29 -74.3721 30 -74.3666
31 -74.3621 32 -74.3305 33 -74.3609 34 -74.3477 35 -74.3661
36 -74.3689 37 -74.3636 38 -74.3598 39 -74.3618 40 -74.3661
41 -74.3399 42 -74.3502 43 -74.3461 44 -74.3397 45 -74.3365
46 -74.3568 47 -74.3891 48 -74.3545 49 -73.8395 50 -73.8582
51 -73.8423 52 -73.8687 53 -74.2141 54 -73.8320 55 -73.8446
56 -73.8631 57 -73.8685 58 -73.8520 59 -73.8557 60 -73.8542
61 -73.8664 62 -73.8283 63 -73.8267 64 -73.8687 65 -39.8826
66 -40.2666 67 -39.5820 68 -40.7458 69 -77.0225 70 -77.1582
71 -77.0673 72 -76.0135 73 -95.1422
E-fermi : -0.1873 XC(G=0): -5.1162 alpha+bet : -5.3956
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spin component 1
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spin component 2
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
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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) -37.85564
E6 (eV) : -20.0260
E8 (eV) : -17.8297
% 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 392698.38222392488.56017************ -238.99505 -168.27582 143.68915
Hartree402998.99370402798.53538************ -198.18181 -139.50040 104.98144
E(xc) -2991.66498 -2991.54271 -3009.94394 -0.14161 -0.20223 0.12398
Local ************************814460.07818 435.42072 310.26173 -242.65382
n-local 305.83201 302.68887 246.53070 0.32867 1.79888 1.81017
augment 3337.89628 3338.54966 3448.00050 -0.20596 -0.87562 -0.66051
Kinetic 9876.65030 9863.68209 10145.60956 0.94230 -2.07632 -6.59867
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.82739 -39.77274 -26.92606 0.02676 0.01845 -0.01267
-------------------------------------------------------------------------------------
Total -67.26645 -66.23658 -0.83064 -0.80598 1.14867 0.67907
in kB -34.84786 -34.31433 -0.43032 -0.41754 0.59507 0.35180
external pressure = -23.20 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.854E+01 0.118E+02 -.263E+04 -.852E+01 -.118E+02 0.263E+04 -.316E-01 0.131E-02 0.998E+00 0.106E-02 -.568E-03 -.425E-02
-.205E+02 0.130E+02 -.261E+04 0.204E+02 -.131E+02 0.261E+04 0.665E-01 0.251E-01 0.100E+01 -.543E-03 0.306E-03 -.383E-02
-.385E+02 0.244E+02 -.261E+04 0.385E+02 -.244E+02 0.261E+04 -.769E-02 -.108E-01 0.952E+00 0.245E-03 0.841E-03 -.373E-02
-.896E+02 0.248E+02 -.250E+04 0.895E+02 -.249E+02 0.250E+04 0.119E+00 0.139E+00 0.122E+00 0.596E-04 0.978E-03 -.374E-02
-.197E+02 -.393E+02 -.262E+04 0.197E+02 0.392E+02 0.262E+04 0.324E-01 0.450E-01 0.102E+01 0.690E-03 -.254E-03 -.488E-02
-.430E+02 -.881E+02 -.247E+04 0.434E+02 0.878E+02 0.247E+04 -.418E+00 0.259E+00 0.234E-01 0.135E-02 0.329E-03 -.408E-02
-.759E+01 -.674E+02 -.259E+04 0.778E+01 0.677E+02 0.259E+04 -.188E+00 -.241E+00 0.959E+00 0.169E-02 -.214E-03 -.408E-02
-.547E+02 -.354E+02 -.259E+04 0.547E+02 0.354E+02 0.259E+04 -.481E-02 0.166E-01 0.100E+01 -.840E-03 0.730E-03 -.430E-02
-.181E+02 0.299E+02 -.231E+03 0.182E+02 -.305E+02 0.226E+03 0.955E-01 0.416E+00 0.637E+01 0.573E-06 0.362E-04 0.318E-03
-.146E+02 -.144E+02 -.229E+03 0.144E+02 0.138E+02 0.221E+03 0.241E+00 0.842E+00 0.727E+01 0.620E-04 0.202E-05 0.263E-03
-.432E+01 0.373E+02 -.317E+03 0.838E+01 -.429E+02 0.319E+03 -.396E+01 0.537E+01 -.225E+01 0.547E-04 -.768E-04 0.368E-03
-.156E+02 -.902E+02 -.344E+03 0.188E+02 0.976E+02 0.347E+03 -.321E+01 -.710E+01 -.321E+01 0.488E-04 0.666E-04 0.426E-03
-.145E+03 -.267E+03 -.177E+04 0.160E+03 0.302E+03 0.179E+04 -.149E+02 -.347E+02 -.190E+02 0.264E-03 -.892E-05 0.195E-02
0.176E+03 -.630E+02 -.188E+04 -.214E+03 0.534E+02 0.186E+04 0.381E+02 0.102E+02 0.133E+02 -.903E-04 -.328E-03 0.202E-02
-.204E+03 0.232E+03 -.176E+04 0.229E+03 -.258E+03 0.178E+04 -.251E+02 0.258E+02 -.223E+02 0.496E-05 0.821E-04 0.212E-02
0.255E+03 0.138E+03 -.175E+04 -.294E+03 -.152E+03 0.174E+04 0.406E+02 0.141E+02 0.105E+02 0.183E-03 -.214E-03 0.226E-02
-.499E+02 -.531E+01 -.191E+04 0.466E+02 0.621E+01 0.192E+04 0.299E+01 -.892E+00 -.184E+02 0.168E-03 -.190E-04 0.230E-02
-----------------------------------------------------------------------------------------------
-.348E+02 -.141E+02 0.299E+02 -.142E-12 0.270E-12 -.796E-11 0.348E+02 0.141E+02 -.293E+02 0.698E-03 -.525E-03 -.606E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.95923 6.34544 0.05496 -0.001893 0.000851 -0.014145
9.57420 8.74716 0.05479 0.002155 0.006599 -0.021030
8.18899 6.34596 0.05994 0.000105 0.003186 0.013308
6.80262 8.74708 0.05992 -0.002628 -0.001390 0.017202
12.34423 3.94473 0.05498 -0.001023 0.002881 -0.019079
10.95979 1.54651 0.05410 0.000085 0.003162 -0.010196
9.57537 3.94507 0.05578 -0.001367 0.005163 -0.003368
2.64366 1.54564 0.05235 0.002106 0.005361 -0.032155
15.11733 8.74713 0.06013 0.006663 0.000977 0.020499
13.73010 6.34600 0.05823 0.001129 0.007397 -0.005387
12.34449 8.74634 0.05804 -0.001009 0.005611 -0.004729
5.41669 6.34599 0.05745 0.003481 0.001594 0.015394
8.18890 1.54543 0.05552 0.000436 0.005316 -0.006212
6.80312 3.94513 0.06059 0.002609 0.007252 0.016935
5.41572 1.54474 0.05854 0.002661 0.002068 -0.005952
4.02965 3.94415 0.05850 0.006402 0.003646 -0.004673
12.34519 7.14483 2.35188 -0.001898 -0.006030 -0.049407
10.95907 4.74323 2.35203 -0.010149 -0.004960 -0.037452
9.57219 7.14770 2.35114 -0.006049 -0.002786 -0.043215
13.73461 4.74513 2.35034 -0.020653 -0.008094 -0.077220
10.95876 9.54478 2.35382 -0.001230 -0.006655 -0.040949
4.03266 2.34461 2.35279 -0.010510 -0.011074 -0.062994
8.18874 9.54560 2.34789 -0.001331 -0.009146 -0.043790
12.34637 2.34257 2.34938 -0.014340 -0.015794 -0.055430
8.18205 4.74715 2.35908 0.008650 0.004663 -0.028275
6.79716 7.14036 2.36303 -0.000043 0.007364 -0.000408
5.41533 4.74587 2.36134 0.007866 -0.004820 -0.051364
15.12048 7.14092 2.35964 0.002633 0.011312 -0.023811
9.57272 2.34418 2.35244 0.007844 -0.013884 -0.044852
13.72972 9.54308 2.35230 0.001061 -0.003022 -0.036865
6.79877 2.34480 2.35458 0.010625 -0.010871 -0.046240
16.50322 9.53702 2.35847 0.000617 -0.021439 -0.010830
5.41930 3.13853 4.61221 0.009550 -0.023558 -0.023753
4.02783 5.53699 4.60920 -0.012584 -0.010170 0.017568
2.63957 3.13740 4.59728 -0.049842 -0.022456 -0.036653
12.34062 5.53297 4.59838 -0.019714 -0.007200 -0.009833
6.80413 0.73996 4.60414 0.007630 0.001834 0.023278
10.95624 7.93513 4.60371 0.001916 -0.005914 0.013569
4.02696 0.73766 4.60177 -0.004162 -0.001172 0.014882
13.72882 7.94112 4.60394 -0.002747 0.008212 0.018834
9.57101 5.53265 4.60656 -0.018480 0.009838 0.035383
8.18954 3.14159 4.60796 0.015241 -0.003637 0.009263
6.79443 5.54203 4.63052 0.004434 -0.015608 0.058282
10.95510 3.13705 4.60945 -0.005850 -0.009099 0.021028
8.18667 7.93906 4.60520 0.005355 -0.012191 0.045489
1.25317 0.73744 4.59999 -0.011002 -0.018455 0.017031
5.41585 7.92008 4.63832 -0.008928 -0.020434 0.104654
9.57408 0.74028 4.60003 0.013522 -0.018984 0.020759
6.81212 3.90776 6.90847 -0.002559 -0.042220 0.008875
5.41342 1.52144 6.89998 0.004055 -0.022001 0.028866
4.01140 3.89905 6.87610 -0.039620 -0.051717 -0.058907
8.18413 1.52729 6.91028 0.002909 -0.004184 0.035402
5.39655 6.31138 6.94304 0.013505 -0.061083 -0.041676
15.10370 8.74652 6.89449 -0.003843 -0.006275 0.049934
13.69992 6.33352 6.87869 -0.023124 -0.014651 -0.015817
12.33663 8.73301 6.89965 -0.003984 0.010996 0.017400
2.63980 1.52495 6.89904 -0.013989 -0.019588 0.022454
12.33600 3.92535 6.90078 -0.016109 -0.003973 0.033071
10.95652 1.52954 6.90324 -0.008216 0.001794 0.028156
9.57272 3.92457 6.92843 -0.018546 -0.005079 0.087834
9.57007 8.72753 6.89975 -0.012006 -0.011486 0.018612
8.20072 6.32656 6.91612 -0.024682 0.020263 -0.074291
6.80836 8.73905 6.90112 -0.003318 -0.017787 0.048179
10.95428 6.32719 6.90297 -0.028712 -0.003473 0.023309
8.79199 3.23500 9.22167 0.137480 -0.175763 0.833925
8.33517 5.60055 9.07439 0.078039 0.195941 -0.807220
5.63970 5.13990 9.42227 0.103666 -0.268155 0.195869
5.43466 6.69158 9.47056 -0.003507 0.264590 0.291978
8.38499 5.73973 10.05715 -0.219478 -0.292598 0.740649
5.04592 5.88379 9.09340 -0.080653 0.572506 -0.201968
8.83278 3.26562 10.25602 -0.113291 0.041831 -1.227965
6.46619 4.10456 10.27306 0.746620 0.063816 -0.044444
7.83679 4.39866 10.80443 -0.387981 0.012852 0.374680
-----------------------------------------------------------------------------------
total drift: 0.000288 -0.000188 0.008709
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.6607562561 eV
energy without entropy= -455.6605603276 energy(sigma->0) = -455.66069095
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.204 7.792
6 0.375 0.213 7.205 7.793
7 0.375 0.213 7.204 7.792
8 0.374 0.214 7.204 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.376 0.212 7.203 7.791
13 0.375 0.213 7.203 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.203 7.791
17 0.366 0.274 7.197 7.837
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.198 7.837
20 0.365 0.274 7.201 7.839
21 0.366 0.274 7.197 7.837
22 0.366 0.274 7.198 7.837
23 0.365 0.273 7.198 7.837
24 0.365 0.273 7.196 7.835
25 0.365 0.272 7.200 7.837
26 0.365 0.273 7.197 7.835
27 0.365 0.274 7.198 7.837
28 0.365 0.274 7.197 7.836
29 0.366 0.273 7.195 7.834
30 0.366 0.274 7.197 7.837
31 0.366 0.274 7.197 7.837
32 0.365 0.272 7.201 7.837
33 0.366 0.274 7.199 7.839
34 0.366 0.275 7.200 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 7.198 7.837
39 0.365 0.273 7.198 7.837
40 0.366 0.274 7.198 7.838
41 0.365 0.272 7.201 7.838
42 0.366 0.273 7.199 7.838
43 0.366 0.274 7.198 7.837
44 0.366 0.273 7.201 7.840
45 0.365 0.272 7.202 7.839
46 0.366 0.273 7.198 7.837
47 0.367 0.275 7.191 7.833
48 0.366 0.273 7.199 7.838
49 0.373 0.215 7.216 7.804
50 0.376 0.216 7.203 7.794
51 0.375 0.213 7.216 7.804
52 0.377 0.218 7.202 7.797
53 0.358 0.243 7.167 7.768
54 0.375 0.214 7.209 7.798
55 0.374 0.213 7.212 7.799
56 0.376 0.216 7.201 7.794
57 0.376 0.216 7.201 7.794
58 0.376 0.215 7.203 7.794
59 0.376 0.216 7.202 7.793
60 0.379 0.221 7.207 7.808
61 0.376 0.216 7.201 7.793
62 0.380 0.220 7.218 7.817
63 0.374 0.213 7.208 7.796
64 0.376 0.217 7.201 7.794
65 1.083 0.577 0.301 1.961
66 1.151 0.670 0.343 2.164
67 1.132 0.746 0.344 2.222
68 1.178 0.633 0.356 2.168
69 0.151 0.632 0.000 0.784
70 0.147 0.640 0.000 0.787
71 0.151 0.630 0.000 0.782
72 0.152 0.628 0.000 0.781
73 0.518 0.673 0.097 1.288
--------------------------------------------------
tot 29.36 21.48 462.29 513.14
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): 5979.251
User time (sec): 4680.210
System time (sec): 1299.041
Elapsed time (sec): 5989.926
Maximum memory used (kb): 216840.
Average memory used (kb): N/A
Minor page faults: 179709
Major page faults: 0
Voluntary context switches: 3773