./iterations/neb0_image05_iter36_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 2024.09.20 08:42:07
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 5 2.77 10 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 8 2.77 4 2.77 3 2.77 1 2.77 23 2.80 21 2.80
19 2.80
3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 4 2.77 7 2.77 2 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 6 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 20 2.80 24 2.80
18 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 2.79 29 2.80
32 2.82
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 0.001- 16 2.77 5 2.77 6 2.77 4 2.77 2 2.77 15 2.77 24 2.80 22 2.80
23 2.80
9 0.908 0.911 0.002- 4 2.77 13 2.77 6 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.80
28 2.80
10 0.908 0.661 0.002- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.79
28 2.81
11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80
21 2.80
12 0.158 0.661 0.002- 4 2.77 3 2.77 14 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80
26 2.80
13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 15 2.77 11 2.77 29 2.80 31 2.80
30 2.80
14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 12 2.77 16 2.77 15 2.77 31 2.79 25 2.80
27 2.80
15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 14 2.77 12 2.77 5 2.77 10 2.77 20 2.79 22 2.79
27 2.80
17 0.742 0.744 0.081- 38 2.77 40 2.77 36 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.77
28 2.78 10 2.79 11 2.80 1 2.80
18 0.741 0.494 0.081- 36 2.75 41 2.77 29 2.77 17 2.77 24 2.77 25 2.77 20 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.80
19 0.491 0.745 0.081- 38 2.76 23 2.77 45 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.78
41 2.78 3 2.79 2 2.80 1 2.80
20 0.992 0.494 0.081- 36 2.77 35 2.77 34 2.77 27 2.77 28 2.77 17 2.77 22 2.77 18 2.77
24 2.78 16 2.79 10 2.79 5 2.80
21 0.492 0.994 0.081- 39 2.76 37 2.77 19 2.77 23 2.77 38 2.77 22 2.77 30 2.77 17 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 31 2.77 33 2.77 39 2.77 21 2.77 23 2.77 20 2.77 27 2.77
24 2.77 15 2.79 16 2.79 8 2.80
23 0.242 0.994 0.081- 39 2.76 19 2.77 21 2.77 24 2.77 46 2.77 22 2.77 32 2.77 26 2.78
45 2.78 4 2.79 2 2.80 8 2.80
24 0.992 0.244 0.081- 35 2.75 23 2.77 29 2.77 46 2.77 18 2.77 22 2.77 20 2.78 32 2.78
44 2.78 6 2.79 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 19 2.77 31 2.77 18 2.77 29 2.78
43 2.78 14 2.80 3 2.80 7 2.81
26 0.241 0.744 0.081- 45 2.76 32 2.76 28 2.76 27 2.76 25 2.77 19 2.77 23 2.78 43 2.78
47 2.78 12 2.80 3 2.81 4 2.81
27 0.242 0.494 0.081- 34 2.76 26 2.76 28 2.77 25 2.77 33 2.77 20 2.77 31 2.77 22 2.77
43 2.78 14 2.80 12 2.80 16 2.80
28 0.992 0.744 0.081- 40 2.76 32 2.76 26 2.76 34 2.76 27 2.77 20 2.77 30 2.77 17 2.78
47 2.79 12 2.80 9 2.80 10 2.81
29 0.742 0.244 0.081- 42 2.77 48 2.77 44 2.77 24 2.77 18 2.77 30 2.77 31 2.77 25 2.78
32 2.78 13 2.80 6 2.80 7 2.80
30 0.742 0.994 0.081- 37 2.76 48 2.77 40 2.77 17 2.77 21 2.77 29 2.77 31 2.77 32 2.77
28 2.77 9 2.79 11 2.80 13 2.80
31 0.491 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 21 2.77 27 2.77 30 2.77 29 2.77
25 2.77 14 2.79 15 2.80 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
9 2.80 4 2.80 47 2.81 6 2.82
33 0.326 0.327 0.159- 31 2.76 37 2.77 27 2.77 22 2.77 43 2.77 51 2.77 39 2.77 42 2.77
34 2.78 35 2.79 49 2.80 50 2.81
34 0.075 0.576 0.159- 47 2.76 27 2.76 28 2.76 20 2.77 43 2.77 36 2.77 35 2.78 33 2.78
40 2.78 55 2.79 51 2.79 53 2.81
35 0.074 0.326 0.158- 24 2.75 22 2.76 51 2.76 44 2.77 20 2.77 36 2.77 46 2.77 39 2.77
34 2.78 33 2.79 58 2.81 57 2.82
36 0.825 0.576 0.158- 18 2.75 20 2.77 44 2.77 35 2.77 17 2.77 41 2.77 38 2.77 55 2.77
34 2.77 40 2.78 64 2.81 58 2.81
37 0.575 0.077 0.159- 30 2.76 33 2.77 40 2.77 31 2.77 21 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 2.77 45 2.77 21 2.77 36 2.77 40 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 21 2.76 23 2.76 45 2.77 22 2.77 35 2.77 33 2.77 46 2.77 38 2.78
37 2.78 57 2.80 50 2.80 61 2.81
40 0.825 0.827 0.159- 28 2.76 30 2.77 17 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
36 2.78 55 2.78 54 2.80 56 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 44 2.77 36 2.77 18 2.77 38 2.77 45 2.77 43 2.77
19 2.78 64 2.79 62 2.80 60 2.83
42 0.576 0.327 0.159- 44 2.76 41 2.76 25 2.77 29 2.77 31 2.77 37 2.77 48 2.77 33 2.77
43 2.78 49 2.79 52 2.82 60 2.82
43 0.325 0.577 0.160- 47 2.75 34 2.77 33 2.77 45 2.77 41 2.77 42 2.78 26 2.78 27 2.78
25 2.78 62 2.79 53 2.80 49 2.80
44 0.825 0.327 0.159- 42 2.76 35 2.77 48 2.77 36 2.77 29 2.77 41 2.77 46 2.77 18 2.78
24 2.78 58 2.79 59 2.80 60 2.82
45 0.325 0.827 0.159- 26 2.76 19 2.77 38 2.77 39 2.77 46 2.77 47 2.77 41 2.77 43 2.77
23 2.78 61 2.79 63 2.80 62 2.81
46 0.075 0.077 0.158- 32 2.75 48 2.76 35 2.77 23 2.77 24 2.77 45 2.77 44 2.77 39 2.77
47 2.79 57 2.80 59 2.80 63 2.81
47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.78 54 2.78 26 2.78 46 2.79
28 2.79 48 2.79 53 2.80 32 2.81
48 0.825 0.077 0.158- 32 2.76 46 2.76 30 2.77 44 2.77 29 2.77 37 2.77 40 2.77 42 2.77
47 2.79 54 2.80 59 2.80 52 2.81
49 0.411 0.406 0.238- 52 2.74 60 2.76 50 2.76 53 2.79 42 2.79 62 2.79 33 2.80 43 2.80
51 2.81
50 0.409 0.158 0.238- 56 2.76 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.81
51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.79 34 2.79 49 2.81
55 2.81
52 0.659 0.159 0.238- 49 2.74 54 2.75 56 2.77 59 2.77 60 2.77 50 2.77 37 2.80 48 2.81
42 2.82
53 0.159 0.656 0.239- 68 2.62 67 2.77 51 2.79 49 2.79 55 2.79 43 2.80 62 2.80 47 2.80
54 2.81 34 2.81 63 2.81
54 0.907 0.911 0.238- 52 2.75 59 2.76 56 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80
53 2.81
55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 34 2.79 53 2.79 54 2.79
51 2.81
56 0.658 0.910 0.238- 50 2.76 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.80
57 0.159 0.159 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.82
58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.909 0.159 0.238- 58 2.76 54 2.76 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 44 2.80
46 2.80
60 0.659 0.409 0.239- 65 2.53 49 2.76 58 2.76 62 2.77 59 2.77 64 2.77 52 2.77 42 2.82
44 2.82 41 2.83
61 0.409 0.909 0.238- 63 2.76 62 2.76 50 2.77 56 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 2.24 64 2.75 61 2.76 60 2.77 63 2.78 43 2.79 49 2.79 41 2.80
53 2.80 45 2.81
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.80 46 2.81
53 2.81
64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 38 2.81
36 2.81
65 0.625 0.335 0.318- 71 1.00 60 2.53
66 0.459 0.586 0.311- 69 1.04 62 2.24
67 0.239 0.534 0.325- 70 1.02 68 1.60 72 1.60 53 2.77
68 0.138 0.699 0.328- 70 0.98 67 1.60 53 2.62
69 0.455 0.596 0.347- 66 1.04
70 0.149 0.616 0.312- 68 0.98 67 1.02
71 0.626 0.340 0.352- 65 1.00
72 0.371 0.427 0.355- 67 1.60
73 0.479 0.458 0.373-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658123850 0.660980090 0.001692520
0.408142470 0.911208800 0.001653950
0.408237100 0.661099580 0.002036620
0.158162240 0.911088820 0.002055330
0.908051040 0.410967130 0.001653110
0.908109140 0.161207990 0.001688740
0.658298650 0.411053120 0.001782050
0.158044180 0.161164620 0.001490630
0.908224650 0.911130610 0.002082750
0.908004740 0.661159910 0.001855860
0.658020060 0.911111890 0.001859100
0.158246160 0.661078500 0.001968020
0.658223210 0.161129170 0.001757350
0.408297390 0.411087820 0.002063780
0.408174710 0.161005970 0.001867860
0.158240570 0.410922610 0.001852730
0.741556990 0.744124690 0.080728820
0.741476130 0.493975220 0.080794120
0.491215360 0.744501780 0.080759610
0.991661000 0.494184070 0.080538750
0.491552440 0.994044770 0.080855590
0.241715970 0.244077530 0.080685890
0.241696330 0.994133360 0.080610650
0.991658940 0.243738600 0.080596680
0.490946890 0.494564110 0.081130830
0.241290870 0.743802630 0.081449130
0.241510370 0.494310730 0.081091550
0.992090230 0.743881330 0.081190530
0.741697810 0.243980880 0.080777860
0.741561600 0.993921500 0.080827290
0.491479330 0.244104820 0.080855050
0.992237990 0.992953450 0.081191420
0.325761030 0.326527050 0.158531100
0.074960070 0.576450700 0.158581890
0.074299840 0.326458460 0.157960260
0.824840150 0.576203070 0.158156680
0.575410190 0.077163700 0.158518800
0.575193420 0.826439080 0.158456910
0.324879710 0.076862440 0.158394430
0.824771750 0.827258060 0.158504280
0.575073010 0.576353390 0.158671390
0.575568980 0.327139650 0.158591160
0.324503600 0.576947920 0.159557170
0.824758230 0.326676930 0.158729660
0.325204210 0.826853680 0.158659510
0.074798540 0.076508710 0.158370710
0.076248760 0.824591950 0.160135390
0.825432030 0.076866380 0.158405820
0.411363790 0.406253300 0.237740410
0.409370340 0.158199380 0.237631040
0.158812410 0.405196630 0.236276720
0.658876080 0.159069560 0.238016530
0.158926140 0.656317540 0.238820800
0.906948180 0.910878520 0.237591970
0.905730540 0.659466980 0.236622990
0.657962610 0.909732380 0.237562130
0.158752550 0.158534030 0.237552990
0.908134440 0.408827770 0.237673960
0.908546210 0.159401790 0.237756110
0.659005440 0.408837550 0.238780390
0.408742720 0.908885880 0.237571660
0.410090900 0.658866710 0.238038520
0.159172640 0.909999640 0.237805070
0.658316710 0.658998250 0.237708070
0.624930210 0.334790170 0.317986050
0.458666780 0.586434330 0.311223950
0.239155400 0.534356860 0.324886930
0.137993770 0.699371610 0.327719790
0.454857350 0.596440040 0.346714800
0.148591100 0.616077220 0.312481190
0.625540880 0.339786200 0.352314480
0.371263660 0.426745650 0.354717240
0.478761380 0.457854170 0.372918250
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)
0.65812385 0.66098009 0.00169252
0.40814247 0.91120880 0.00165395
0.40823710 0.66109958 0.00203662
0.15816224 0.91108882 0.00205533
0.90805104 0.41096713 0.00165311
0.90810914 0.16120799 0.00168874
0.65829865 0.41105312 0.00178205
0.15804418 0.16116462 0.00149063
0.90822465 0.91113061 0.00208275
0.90800474 0.66115991 0.00185586
0.65802006 0.91111189 0.00185910
0.15824616 0.66107850 0.00196802
0.65822321 0.16112917 0.00175735
0.40829739 0.41108782 0.00206378
0.40817471 0.16100597 0.00186786
0.15824057 0.41092261 0.00185273
0.74155699 0.74412469 0.08072882
0.74147613 0.49397522 0.08079412
0.49121536 0.74450178 0.08075961
0.99166100 0.49418407 0.08053875
0.49155244 0.99404477 0.08085559
0.24171597 0.24407753 0.08068589
0.24169633 0.99413336 0.08061065
0.99165894 0.24373860 0.08059668
0.49094689 0.49456411 0.08113083
0.24129087 0.74380263 0.08144913
0.24151037 0.49431073 0.08109155
0.99209023 0.74388133 0.08119053
0.74169781 0.24398088 0.08077786
0.74156160 0.99392150 0.08082729
0.49147933 0.24410482 0.08085505
0.99223799 0.99295345 0.08119142
0.32576103 0.32652705 0.15853110
0.07496007 0.57645070 0.15858189
0.07429984 0.32645846 0.15796026
0.82484015 0.57620307 0.15815668
0.57541019 0.07716370 0.15851880
0.57519342 0.82643908 0.15845691
0.32487971 0.07686244 0.15839443
0.82477175 0.82725806 0.15850428
0.57507301 0.57635339 0.15867139
0.57556898 0.32713965 0.15859116
0.32450360 0.57694792 0.15955717
0.82475823 0.32667693 0.15872966
0.32520421 0.82685368 0.15865951
0.07479854 0.07650871 0.15837071
0.07624876 0.82459195 0.16013539
0.82543203 0.07686638 0.15840582
0.41136379 0.40625330 0.23774041
0.40937034 0.15819938 0.23763104
0.15881241 0.40519663 0.23627672
0.65887608 0.15906956 0.23801653
0.15892614 0.65631754 0.23882080
0.90694818 0.91087852 0.23759197
0.90573054 0.65946698 0.23662299
0.65796261 0.90973238 0.23756213
0.15875255 0.15853403 0.23755299
0.90813444 0.40882777 0.23767396
0.90854621 0.15940179 0.23775611
0.65900544 0.40883755 0.23878039
0.40874272 0.90888588 0.23757166
0.41009090 0.65886671 0.23803852
0.15917264 0.90999964 0.23780507
0.65831671 0.65899825 0.23770807
0.62493021 0.33479017 0.31798605
0.45866678 0.58643433 0.31122395
0.23915540 0.53435686 0.32488693
0.13799377 0.69937161 0.32771979
0.45485735 0.59644004 0.34671480
0.14859110 0.61607722 0.31248119
0.62554088 0.33978620 0.35231448
0.37126366 0.42674565 0.35471724
0.47876138 0.45785417 0.37291825
position of ions in cartesian coordinates (Angst):
10.96066141 6.34642410 0.04917179
9.57627326 8.74900405 0.04805124
8.19085480 6.34757138 0.05916873
6.80410275 8.74785206 0.05971230
12.34564476 3.94591567 0.04802683
10.96176195 1.54784431 0.04906197
9.57714208 3.94674131 0.05177285
2.64562755 1.54742789 0.04330640
15.12020011 8.74825331 0.06050891
13.73206226 6.34815064 0.05391721
12.34610348 8.74807357 0.05401134
5.41911380 6.34736898 0.05717573
8.19086510 1.54708752 0.05105526
6.80559588 3.94707448 0.05995779
5.41791985 1.54590461 0.05426584
4.03232550 3.94548821 0.05382628
12.34658397 7.14473996 2.34536704
10.95899675 4.74292083 2.34726416
9.57316214 7.14836061 2.34626157
13.73392872 4.74492611 2.33984505
10.96022806 9.54435660 2.34905002
4.03291164 2.34351918 2.34411982
8.19058986 9.54520720 2.34193392
12.34557428 2.34026493 2.34152806
8.18466901 4.74857508 2.35704640
6.79839902 7.14164769 2.36629379
5.41778706 4.74614224 2.35590522
15.12287148 7.14240333 2.35878083
9.57562371 2.34259119 2.34679177
13.73137086 9.54317301 2.34822783
6.80216391 2.34378120 2.34903433
16.50522819 9.53387825 2.35880669
5.42176536 3.13516121 4.60571103
4.02659952 5.53481212 4.60718661
2.63346048 3.13450264 4.58912675
12.33907103 5.53243449 4.59483323
6.80726730 0.74089004 4.60535369
10.95843357 7.93508454 4.60355563
4.02799131 0.73799748 4.60174044
13.73002312 7.94294800 4.60493185
9.57076142 5.53387779 4.60978680
8.19475663 3.14104311 4.60745592
6.79601959 5.53958620 4.63552084
10.95492745 3.13660029 4.61147968
8.18912692 7.93906533 4.60944165
1.25340591 0.73460113 4.60105132
5.41644537 7.91734925 4.65231953
9.57758585 0.73803531 4.60207135
6.81279283 3.90065566 6.90693264
5.41561749 1.51895703 6.90375518
4.00692375 3.89051001 6.86440892
8.18668607 1.52731210 6.91495459
5.40026053 6.30165645 6.93832058
15.10465057 8.74583286 6.90262010
13.69746377 6.33189592 6.87446889
12.33781930 8.73482815 6.90175318
2.63889864 1.52217019 6.90148764
12.33470998 3.92537453 6.90500211
10.95659512 1.53050202 6.90738877
9.57269629 3.92546843 6.93714657
9.57005118 8.72670045 6.90203005
8.19902989 6.32613240 6.91559346
6.80926714 8.73739426 6.90881117
10.95181340 6.32739539 6.90599309
8.78442983 3.21449985 9.23826214
8.33606055 5.63067030 9.04180681
5.61367142 5.13064660 9.43874936
5.40685350 6.71504166 9.52105078
8.34929193 5.72674049 10.07290166
5.06260684 5.91528758 9.07833267
8.81889550 3.26246941 10.23558587
6.48180505 4.09741370 10.30539185
7.84606983 4.39610327 10.83417511
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4537 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4232923E+04 (-0.2539386E+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 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14249.234207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750176
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -407295.16105743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.39738478
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00260894
eigenvalues EBANDS = 2477.60794998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.92284718 eV
energy without entropy = 4232.92545612 energy(sigma->0) = 4232.92371682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4336777E+04 (-0.3934784E+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 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14249.234207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750176
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -407295.16105743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.39738478
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00287491
eigenvalues EBANDS = -1859.16847576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.85384453 eV
energy without entropy = -103.85096963 energy(sigma->0) = -103.85288623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3229156E+03 (-0.3022927E+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 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14249.234207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750176
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -407295.16105743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.39738478
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00981110
eigenvalues EBANDS = -2182.09672777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.76941054 eV
energy without entropy = -426.77922163 energy(sigma->0) = -426.77268090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.8525856E+01 (-0.8418295E+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 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14249.234207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750176
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -407295.16105743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.39738478
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01339159
eigenvalues EBANDS = -2190.62616461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.29526688 eV
energy without entropy = -435.30865848 energy(sigma->0) = -435.29973075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.3028965E+00 (-0.3017909E+00)
number of electron 674.0000010 magnetization 69.7880217
augmentation part 188.6786692 magnetization 54.5919092
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14249.234207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99415E+01 rms(broyden)= 0.99411E+01
rms(prec ) = 0.10008E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750176
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -407295.16105743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.39738478
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01365472
eigenvalues EBANDS = -2190.92932423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.59816338 eV
energy without entropy = -435.61181809 energy(sigma->0) = -435.60271495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9718
total energy-change (2. order) : 0.5651439E+02 (-0.1139768E+02)
number of electron 674.0000010 magnetization 66.3912510
augmentation part 198.5176239 magnetization 48.1520993
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.031167 electrons x Angstroem
Tr[quadrupol] -14240.230585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 0.246949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67349E+01 rms(broyden)= 0.67347E+01
rms(prec ) = 0.69144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0678
1.0678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.89930418
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406567.72471279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.63508314
PAW double counting = 52079.97863936 -50371.25133194
entropy T*S EENTRO = 0.00340930
eigenvalues EBANDS = -2779.19591961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.08377504 eV
energy without entropy = -379.08718434 energy(sigma->0) = -379.08491148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9861
total energy-change (2. order) :-0.1132622E+03 (-0.1545102E+02)
number of electron 674.0000010 magnetization 63.2523644
augmentation part 194.6276655 magnetization 52.7375339
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.286339 electrons x Angstroem
Tr[quadrupol] -14264.839994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002399 eV
added-field ion interaction -6.540411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88892E+01 rms(broyden)= 0.88890E+01
rms(prec ) = 0.98741E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8911
1.4239 0.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.10957319
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -407394.19484554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.03137979
PAW double counting = 57308.04190710 -55645.94856055
entropy T*S EENTRO = -0.00930657
eigenvalues EBANDS = -1998.94789424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.34599350 eV
energy without entropy = -492.33668693 energy(sigma->0) = -492.34289131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9698
total energy-change (2. order) : 0.1130983E+03 (-0.5657836E+01)
number of electron 674.0000010 magnetization 60.7807767
augmentation part 201.6759378 magnetization 45.5164220
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.018324 electrons x Angstroem
Tr[quadrupol] -14250.794152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.254533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25653E+01 rms(broyden)= 0.25650E+01
rms(prec ) = 0.28027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9769
1.9697 0.6351 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.39784086
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406779.33454357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.42623118
PAW double counting = 60509.36240249 -58882.04136576
entropy T*S EENTRO = -0.00206298
eigenvalues EBANDS = -2477.62797069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.24771515 eV
energy without entropy = -379.24565217 energy(sigma->0) = -379.24702749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10134
total energy-change (2. order) :-0.7039528E+02 (-0.3170029E+01)
number of electron 674.0000010 magnetization 59.6663871
augmentation part 198.8427757 magnetization 47.8607293
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -2.302474 electrons x Angstroem
Tr[quadrupol] -14248.558715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.155093 eV
added-field ion interaction -31.982784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69515E+01 rms(broyden)= 0.69513E+01
rms(prec ) = 0.94075E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8269
2.1044 0.7135 0.3215 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.51450628
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406781.69078845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.19665154
PAW double counting = 61504.84665101 -59881.16309671
entropy T*S EENTRO = 0.01236048
eigenvalues EBANDS = -2508.93103527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.64299780 eV
energy without entropy = -449.65535828 energy(sigma->0) = -449.64711796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) : 0.6318736E+02 (-0.1646774E+01)
number of electron 674.0000010 magnetization 58.2316679
augmentation part 201.2929612 magnetization 41.4968986
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.647068 electrons x Angstroem
Tr[quadrupol] -14254.327012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012249 eV
added-field ion interaction 16.710605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34604E+01 rms(broyden)= 0.34601E+01
rms(prec ) = 0.43756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7563
2.1852 0.8106 0.3498 0.3421 0.0939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.35073911
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406862.07675407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.17768620
PAW double counting = 61880.14958045 -60259.47999364
entropy T*S EENTRO = 0.00274113
eigenvalues EBANDS = -2414.15138640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.45563392 eV
energy without entropy = -386.45837505 energy(sigma->0) = -386.45654763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9788
total energy-change (2. order) : 0.9871123E+01 (-0.4744006E+00)
number of electron 674.0000010 magnetization 57.1223759
augmentation part 201.0422123 magnetization 40.2655284
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.253138 electrons x Angstroem
Tr[quadrupol] -14253.257184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001875 eV
added-field ion interaction -6.537311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14897E+01 rms(broyden)= 0.14896E+01
rms(prec ) = 0.16892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7175
2.0459 0.7830 0.7830 0.3005 0.3005 0.0923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.11319729
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406887.02447159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.38559568
PAW double counting = 62167.34880951 -60548.52924360
entropy T*S EENTRO = 0.00386461
eigenvalues EBANDS = -2352.45401581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.58451059 eV
energy without entropy = -376.58837520 energy(sigma->0) = -376.58579879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) :-0.4539673E+01 (-0.3966058E+00)
number of electron 674.0000010 magnetization 55.6068992
augmentation part 200.8428445 magnetization 39.2480226
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.292876 electrons x Angstroem
Tr[quadrupol] -14252.350178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002509 eV
added-field ion interaction -7.563559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13853E+01 rms(broyden)= 0.13852E+01
rms(prec ) = 0.14870E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6999
2.0624 0.9143 0.7371 0.4690 0.3120 0.3120 0.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.08631521
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406870.72058811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.77207788
PAW double counting = 61868.87071439 -60245.79037781
entropy T*S EENTRO = -0.00463127
eigenvalues EBANDS = -2373.90944763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.12418401 eV
energy without entropy = -381.11955275 energy(sigma->0) = -381.12264026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10120
total energy-change (2. order) :-0.1762039E+01 (-0.1277486E+00)
number of electron 674.0000010 magnetization 53.8920544
augmentation part 200.6464732 magnetization 38.1680535
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.161343 electrons x Angstroem
Tr[quadrupol] -14253.167307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000762 eV
added-field ion interaction -0.796991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12378E+01 rms(broyden)= 0.12377E+01
rms(prec ) = 0.12989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6900
2.1223 1.1467 0.6180 0.6180 0.3340 0.3340 0.2546 0.0927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.85463112
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406894.15745882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.38568194
PAW double counting = 61933.66018289 -60310.69475338
entropy T*S EENTRO = -0.00246588
eigenvalues EBANDS = -2357.50379392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88622273 eV
energy without entropy = -382.88375686 energy(sigma->0) = -382.88540078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9956
total energy-change (2. order) :-0.5310022E+00 (-0.3428081E-01)
number of electron 674.0000010 magnetization 51.3458758
augmentation part 200.5257021 magnetization 35.4165396
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.143898 electrons x Angstroem
Tr[quadrupol] -14254.135969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000606 eV
added-field ion interaction 0.147856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87261E+00 rms(broyden)= 0.87260E+00
rms(prec ) = 0.88828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6925
2.1534 1.1205 0.6991 0.6367 0.6367 0.3239 0.3239 0.0927 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79963383
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406926.92828131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.38430214
PAW double counting = 62079.20259333 -60457.70885563
entropy T*S EENTRO = -0.01317374
eigenvalues EBANDS = -2323.72519687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41722494 eV
energy without entropy = -383.40405120 energy(sigma->0) = -383.41283369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10511
total energy-change (2. order) :-0.3659030E+01 (-0.5206660E-01)
number of electron 674.0000010 magnetization 46.9460917
augmentation part 200.4711261 magnetization 31.2677422
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.222088 electrons x Angstroem
Tr[quadrupol] -14254.694587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001443 eV
added-field ion interaction -9.048597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88231E+00 rms(broyden)= 0.88229E+00
rms(prec ) = 0.93821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7155
2.1475 1.2702 1.2702 0.5959 0.5959 0.0927 0.3163 0.3163 0.3255 0.2248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.60234319
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406958.15668680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.76082577
PAW double counting = 62106.67236863 -60486.04257741
entropy T*S EENTRO = -0.00217993
eigenvalues EBANDS = -2283.48210212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.07625535 eV
energy without entropy = -387.07407542 energy(sigma->0) = -387.07552870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11814
total energy-change (2. order) :-0.5237833E+01 (-0.1482716E+00)
number of electron 674.0000010 magnetization 41.8972402
augmentation part 200.3618355 magnetization 27.5521060
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.247652 electrons x Angstroem
Tr[quadrupol] -14255.624885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001794 eV
added-field ion interaction -14.523543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74752E+00 rms(broyden)= 0.74750E+00
rms(prec ) = 0.80688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7854
2.2255 2.2255 1.1652 0.6782 0.5600 0.5600 0.3284 0.3284 0.0927 0.2616
0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.12704594
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406995.82373261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.70541651
PAW double counting = 61997.71285190 -60376.92452846
entropy T*S EENTRO = -0.00584737
eigenvalues EBANDS = -2242.67704707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.31408785 eV
energy without entropy = -392.30824048 energy(sigma->0) = -392.31213873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12326
total energy-change (2. order) :-0.5707234E+01 (-0.2306057E+00)
number of electron 674.0000010 magnetization 35.3891990
augmentation part 200.1899247 magnetization 22.3244777
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.236518 electrons x Angstroem
Tr[quadrupol] -14256.658117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001637 eV
added-field ion interaction -15.281925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60391E+00 rms(broyden)= 0.60389E+00
rms(prec ) = 0.63194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9028
3.6401 2.4588 0.9950 0.9950 0.5848 0.5848 0.3672 0.3249 0.3249 0.0927
0.2559 0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.36882138
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -407026.97034338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.29001518
PAW double counting = 61776.96556839 -60154.70156291
entropy T*S EENTRO = -0.01694582
eigenvalues EBANDS = -2214.52862843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.02132227 eV
energy without entropy = -398.00437645 energy(sigma->0) = -398.01567366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12697
total energy-change (2. order) :-0.5943559E+01 (-0.3470284E+00)
number of electron 674.0000010 magnetization 31.8796753
augmentation part 200.0797866 magnetization 21.1684284
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.193541 electrons x Angstroem
Tr[quadrupol] -14257.677858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001096 eV
added-field ion interaction -11.927679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58586E+00 rms(broyden)= 0.58585E+00
rms(prec ) = 0.59563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9933
5.1156 2.3865 1.0118 1.0118 0.6413 0.5956 0.5956 0.0927 0.3292 0.3292
0.3381 0.2561 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.72360855
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -407045.16525719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.72790000
PAW double counting = 61525.78274081 -59901.69876964
entropy T*S EENTRO = -0.01689990
eigenvalues EBANDS = -2203.88995754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.96488161 eV
energy without entropy = -403.94798171 energy(sigma->0) = -403.95924831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11628
total energy-change (2. order) :-0.3116695E+01 (-0.1211404E+00)
number of electron 674.0000010 magnetization 27.9160204
augmentation part 200.0421354 magnetization 18.4643322
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.192721 electrons x Angstroem
Tr[quadrupol] -14257.747479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001087 eV
added-field ion interaction -10.727107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62053E+00 rms(broyden)= 0.62052E+00
rms(prec ) = 0.64145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0521
6.4026 2.3402 1.0368 1.0368 0.8438 0.6078 0.6078 0.0927 0.3640 0.3223
0.3223 0.2935 0.2496 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.92418996
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -407037.19939982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.59789573
PAW double counting = 61484.01568979 -59859.72547505
entropy T*S EENTRO = -0.00554985
eigenvalues EBANDS = -2214.26068029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.08157621 eV
energy without entropy = -407.07602636 energy(sigma->0) = -407.07972626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11917
total energy-change (2. order) :-0.2899634E+01 (-0.1183212E+00)
number of electron 674.0000010 magnetization 23.0289228
augmentation part 200.0359110 magnetization 14.8155841
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.214379 electrons x Angstroem
Tr[quadrupol] -14257.600840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001345 eV
added-field ion interaction -11.292976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58136E+00 rms(broyden)= 0.58135E+00
rms(prec ) = 0.60322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
8.4417 2.2432 1.2248 1.2248 0.9328 0.6386 0.6386 0.4911 0.0927 0.3251
0.3251 0.3446 0.2543 0.2121 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.35806276
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -407021.35467853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.29084196
PAW double counting = 61467.87105198 -59843.65464806
entropy T*S EENTRO = -0.01199666
eigenvalues EBANDS = -2230.05159722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.98121045 eV
energy without entropy = -409.96921379 energy(sigma->0) = -409.97721156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12182
total energy-change (2. order) :-0.2563935E+01 (-0.1245847E+00)
number of electron 674.0000010 magnetization 20.6514632
augmentation part 200.0556507 magnetization 14.6493174
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.207034 electrons x Angstroem
Tr[quadrupol] -14257.344134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001254 eV
added-field ion interaction -9.052945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56500E+00 rms(broyden)= 0.56499E+00
rms(prec ) = 0.57478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1786
9.2418 2.2064 1.3532 1.3532 0.8669 0.6698 0.6698 0.4727 0.0927 0.3749
0.3247 0.3247 0.2593 0.2593 0.2084 0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.59818433
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406992.44995195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.93460280
PAW double counting = 61478.32842349 -59854.45567099
entropy T*S EENTRO = -0.02923170
eigenvalues EBANDS = -2261.04325442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.54514514 eV
energy without entropy = -412.51591343 energy(sigma->0) = -412.53540123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10687
total energy-change (2. order) :-0.1004870E+01 (-0.2339436E-01)
number of electron 674.0000010 magnetization 19.7399734
augmentation part 200.0505715 magnetization 15.0365128
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.196714 electrons x Angstroem
Tr[quadrupol] -14257.141185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001132 eV
added-field ion interaction -8.014783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56828E+00 rms(broyden)= 0.56827E+00
rms(prec ) = 0.57224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1141
9.2860 2.2114 1.3539 1.3539 0.8634 0.6723 0.6723 0.4661 0.3744 0.3244
0.3244 0.0927 0.2542 0.2542 0.2080 0.1741 0.0537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.63646794
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406976.01540885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.85427712
PAW double counting = 61484.79373722 -59861.09643045
entropy T*S EENTRO = -0.02800899
eigenvalues EBANDS = -2278.26640286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.55001556 eV
energy without entropy = -413.52200657 energy(sigma->0) = -413.54067923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10339
total energy-change (2. order) :-0.5368299E+00 (-0.4598267E-02)
number of electron 674.0000010 magnetization 18.5735666
augmentation part 200.0528629 magnetization 14.3021126
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.193252 electrons x Angstroem
Tr[quadrupol] -14257.062794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001093 eV
added-field ion interaction -7.297128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57484E+00 rms(broyden)= 0.57484E+00
rms(prec ) = 0.57981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0707
9.2288 2.2062 1.3585 1.3585 0.8597 0.6734 0.6734 0.2208 0.4586 0.3797
0.3243 0.3243 0.0927 0.2204 0.2204 0.2366 0.2349 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.35416311
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406971.04055479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.32913399
PAW double counting = 61460.92551656 -59837.06835445
entropy T*S EENTRO = -0.02527054
eigenvalues EBANDS = -2284.13323263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.08684544 eV
energy without entropy = -414.06157490 energy(sigma->0) = -414.07842193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10714
total energy-change (2. order) :-0.2187088E+00 (-0.3574705E-02)
number of electron 674.0000010 magnetization 17.6056376
augmentation part 200.0458076 magnetization 13.8695480
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.192583 electrons x Angstroem
Tr[quadrupol] -14256.961488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001085 eV
added-field ion interaction -7.271866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58716E+00 rms(broyden)= 0.58716E+00
rms(prec ) = 0.59330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0325
9.1877 2.2054 1.3622 1.3622 0.8563 0.6749 0.6749 0.4222 0.4523 0.3793
0.3235 0.3235 0.0927 0.2262 0.2262 0.2446 0.2342 0.2055 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.37943198
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406966.07350260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.12862660
PAW double counting = 61431.34243755 -59807.28557521
entropy T*S EENTRO = -0.02120747
eigenvalues EBANDS = -2289.34751843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.30555428 eV
energy without entropy = -414.28434681 energy(sigma->0) = -414.29848513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10534
total energy-change (2. order) :-0.1196649E+00 (-0.1853321E-02)
number of electron 674.0000010 magnetization 17.1287525
augmentation part 200.0403214 magnetization 13.8313704
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.190058 electrons x Angstroem
Tr[quadrupol] -14256.896783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001057 eV
added-field ion interaction -7.176534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58890E+00 rms(broyden)= 0.58890E+00
rms(prec ) = 0.59461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0239
9.2871 2.2046 1.3550 1.3550 0.5391 0.5391 0.8581 0.6746 0.6746 0.4429
0.0927 0.3918 0.3256 0.3256 0.2866 0.2866 0.2515 0.2127 0.1999 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.47479247
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406962.48956663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.99929775
PAW double counting = 61418.78487946 -59794.67696008
entropy T*S EENTRO = -0.01693413
eigenvalues EBANDS = -2293.07248136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42521920 eV
energy without entropy = -414.40828507 energy(sigma->0) = -414.41957449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10608
total energy-change (2. order) :-0.9661040E-01 (-0.5665589E-03)
number of electron 674.0000010 magnetization 16.0857072
augmentation part 200.0378326 magnetization 13.0027495
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.187660 electrons x Angstroem
Tr[quadrupol] -14256.866716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001030 eV
added-field ion interaction -7.085979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58799E+00 rms(broyden)= 0.58799E+00
rms(prec ) = 0.59350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1263
9.9869 2.2012 1.5271 1.5271 1.3451 1.3451 0.8183 0.7007 0.7007 0.4862
0.4862 0.0927 0.3252 0.3252 0.3755 0.3401 0.2542 0.2542 0.2094 0.1859
0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.56537352
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406960.80430431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89231108
PAW double counting = 61415.61588024 -59791.51305617
entropy T*S EENTRO = -0.01417748
eigenvalues EBANDS = -2294.83560979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52182960 eV
energy without entropy = -414.50765212 energy(sigma->0) = -414.51710378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11069
total energy-change (2. order) :-0.1107097E+00 (-0.8699151E-03)
number of electron 674.0000010 magnetization 12.2485083
augmentation part 200.0346994 magnetization 9.5936973
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.181492 electrons x Angstroem
Tr[quadrupol] -14256.790993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000964 eV
added-field ion interaction -6.853071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58216E+00 rms(broyden)= 0.58216E+00
rms(prec ) = 0.58769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2560
11.7529 2.3750 2.3750 2.1908 1.3304 1.3304 0.8169 0.7149 0.7149 0.5461
0.5461 0.4777 0.0927 0.3257 0.3257 0.3562 0.2982 0.2570 0.2442 0.2096
0.1867 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.79834810
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406956.92611994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75309615
PAW double counting = 61408.64341620 -59784.55133688
entropy T*S EENTRO = -0.00794904
eigenvalues EBANDS = -2298.91374720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63253929 eV
energy without entropy = -414.62459025 energy(sigma->0) = -414.62988961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14601
total energy-change (2. order) :-0.1451499E+00 (-0.7123153E-02)
number of electron 674.0000010 magnetization 6.7033246
augmentation part 200.0422797 magnetization 5.0214090
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.157962 electrons x Angstroem
Tr[quadrupol] -14256.468399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000730 eV
added-field ion interaction -5.964573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50646E+00 rms(broyden)= 0.50646E+00
rms(prec ) = 0.51619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
13.9944 2.6593 2.6593 2.1471 1.3511 1.3511 0.8618 0.7645 0.7645 0.5732
0.5732 0.5392 0.0927 0.3260 0.3260 0.3605 0.3003 0.2695 0.2508 0.2095
0.2283 0.1864 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.68708016
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406941.43564400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52558151
PAW double counting = 61385.00085448 -59760.94653083
entropy T*S EENTRO = 0.01112044
eigenvalues EBANDS = -2315.19190432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77768924 eV
energy without entropy = -414.78880967 energy(sigma->0) = -414.78139605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15567
total energy-change (2. order) :-0.5638921E-01 (-0.1227081E-01)
number of electron 674.0000010 magnetization 5.8834607
augmentation part 200.0742414 magnetization 4.9784787
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.104422 electrons x Angstroem
Tr[quadrupol] -14255.816687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000319 eV
added-field ion interaction -3.008256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38691E+00 rms(broyden)= 0.38690E+00
rms(prec ) = 0.40504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
15.0831 2.4926 2.4926 2.0123 1.5081 1.5081 0.8561 0.8561 0.8709 0.5826
0.5826 0.4586 0.4586 0.0927 0.3260 0.3260 0.3606 0.3220 0.2543 0.2478
0.2095 0.1881 0.1848 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.64380848
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406912.70733432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28523581
PAW double counting = 61388.62175444 -59764.87521385
entropy T*S EENTRO = 0.00272138
eigenvalues EBANDS = -2346.37680371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.83407844 eV
energy without entropy = -414.83679982 energy(sigma->0) = -414.83498557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14024
total energy-change (2. order) :-0.5277034E+00 (-0.4041256E-02)
number of electron 674.0000010 magnetization 6.4780631
augmentation part 200.0750033 magnetization 5.6774190
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.079261 electrons x Angstroem
Tr[quadrupol] -14255.333626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000184 eV
added-field ion interaction -2.046929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28777E+00 rms(broyden)= 0.28777E+00
rms(prec ) = 0.30645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4297
16.3869 2.7626 2.7626 2.0922 2.0922 1.4596 1.0230 1.0230 0.7198 0.6645
0.6645 0.5307 0.5307 0.0927 0.3992 0.3259 0.3259 0.3463 0.3048 0.2563
0.2459 0.2095 0.1867 0.1637 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.60527017
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406893.84882451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56529902
PAW double counting = 61469.16280618 -59846.01707732
entropy T*S EENTRO = 0.00383357
eigenvalues EBANDS = -2365.40484223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36178180 eV
energy without entropy = -415.36561537 energy(sigma->0) = -415.36305965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14460
total energy-change (2. order) :-0.9134888E+00 (-0.5662807E-02)
number of electron 674.0000010 magnetization 4.6455747
augmentation part 200.1018893 magnetization 3.6418514
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.081734 electrons x Angstroem
Tr[quadrupol] -14254.591170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction -1.623058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23066E+00 rms(broyden)= 0.23066E+00
rms(prec ) = 0.24100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
19.0081 2.8818 2.8818 2.2753 2.2753 1.4697 1.0723 1.0723 0.6981 0.6981
0.6808 0.5462 0.5462 0.5115 0.0927 0.3260 0.3260 0.3601 0.3202 0.3004
0.2557 0.2461 0.2095 0.1866 0.1637 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.02913020
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406864.86900211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39034148
PAW double counting = 61553.55367696 -59931.09155557
entropy T*S EENTRO = 0.00780429
eigenvalues EBANDS = -2393.86741912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27527055 eV
energy without entropy = -416.28307484 energy(sigma->0) = -416.27787198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13717
total energy-change (2. order) :-0.4127742E+00 (-0.3549349E-02)
number of electron 674.0000010 magnetization 3.1537241
augmentation part 200.1680756 magnetization 2.4665647
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.065513 electrons x Angstroem
Tr[quadrupol] -14253.714024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction -0.714547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14589E+00 rms(broyden)= 0.14588E+00
rms(prec ) = 0.15283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5430
20.5281 2.8381 2.8381 2.3136 2.3136 1.5011 1.0904 1.0904 0.7364 0.7364
0.6401 0.6401 0.5543 0.5543 0.0927 0.3260 0.3260 0.3759 0.3446 0.3159
0.2731 0.2567 0.2455 0.2095 0.1866 0.1638 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93771102
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406829.90108030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68250603
PAW double counting = 61593.14962932 -59971.34231215
entropy T*S EENTRO = 0.00402893
eigenvalues EBANDS = -2428.79028096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68804479 eV
energy without entropy = -416.69207372 energy(sigma->0) = -416.68938777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11812
total energy-change (2. order) :-0.1982698E+00 (-0.1268455E-02)
number of electron 674.0000010 magnetization 2.3755366
augmentation part 200.1994544 magnetization 2.0180393
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.030866 electrons x Angstroem
Tr[quadrupol] -14253.165077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -1.533862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12034E+00 rms(broyden)= 0.12034E+00
rms(prec ) = 0.13035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5279
21.1609 2.8029 2.8029 2.3413 2.3413 1.5216 1.1210 1.1210 0.7891 0.7891
0.6269 0.6269 0.5576 0.5576 0.4438 0.0927 0.3259 0.3259 0.3615 0.3237
0.2908 0.2574 0.2458 0.2095 0.2228 0.1866 0.1706 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.11849332
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406812.49191377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35638294
PAW double counting = 61599.15170653 -59977.62693760
entropy T*S EENTRO = 0.00275596
eigenvalues EBANDS = -2444.96855529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88631460 eV
energy without entropy = -416.88907056 energy(sigma->0) = -416.88723325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10634
total energy-change (2. order) :-0.6885940E-01 (-0.5240707E-03)
number of electron 674.0000010 magnetization 1.5506070
augmentation part 200.2115556 magnetization 1.3692580
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.004823 electrons x Angstroem
Tr[quadrupol] -14252.911538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.326023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10987E+00 rms(broyden)= 0.10986E+00
rms(prec ) = 0.12497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
21.6300 2.7468 2.7468 2.4234 2.4234 1.5024 1.1748 1.1748 0.8492 0.8492
0.6443 0.5861 0.5861 0.5229 0.5229 0.0927 0.3260 0.3260 0.3738 0.3466
0.3031 0.3031 0.2558 0.2458 0.2095 0.1867 0.1639 0.1706 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32635989
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406803.03115372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23157542
PAW double counting = 61600.88110629 -59979.48055036
entropy T*S EENTRO = 0.00019861
eigenvalues EBANDS = -2455.45446345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95517400 eV
energy without entropy = -416.95537261 energy(sigma->0) = -416.95524020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10933
total energy-change (2. order) :-0.6402829E-01 (-0.6386963E-03)
number of electron 674.0000010 magnetization 1.2258096
augmentation part 200.2231623 magnetization 1.2291335
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.002872 electrons x Angstroem
Tr[quadrupol] -14252.433948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.211299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77789E-01 rms(broyden)= 0.77787E-01
rms(prec ) = 0.80671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5136
21.9971 2.7092 2.7092 2.5131 2.5131 1.4964 1.3173 1.3173 0.8866 0.8866
0.6608 0.6608 0.6725 0.5424 0.5424 0.5539 0.0927 0.3260 0.3260 0.3731
0.3409 0.3069 0.2660 0.2563 0.2456 0.2095 0.1866 0.1712 0.1637 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44108442
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406788.29012307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07321931
PAW double counting = 61613.32564762 -59992.16782556
entropy T*S EENTRO = 0.00065142
eigenvalues EBANDS = -2469.97360974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01920228 eV
energy without entropy = -417.01985371 energy(sigma->0) = -417.01941943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11575
total energy-change (2. order) :-0.2319760E+00 (-0.9444834E-03)
number of electron 674.0000010 magnetization 1.2963120
augmentation part 200.2310964 magnetization 1.3425348
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.013938 electrons x Angstroem
Tr[quadrupol] -14251.861720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -1.025304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69494E-01 rms(broyden)= 0.69492E-01
rms(prec ) = 0.74507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5246
22.4826 2.6805 2.6805 2.6221 2.6221 1.7029 1.7029 1.3231 0.9558 0.9558
0.6919 0.6919 0.7173 0.6053 0.5419 0.5419 0.0927 0.3260 0.3260 0.3734
0.3538 0.3123 0.3015 0.2560 0.2612 0.2455 0.2095 0.1866 0.1710 0.1639
0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62707359
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406771.43999653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76716119
PAW double counting = 61621.29400583 -60000.26540624
entropy T*S EENTRO = -0.00049021
eigenvalues EBANDS = -2485.80527926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25117831 eV
energy without entropy = -417.25068810 energy(sigma->0) = -417.25101491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12337
total energy-change (2. order) :-0.8032608E-01 (-0.1788590E-02)
number of electron 674.0000010 magnetization 1.1718620
augmentation part 200.2279737 magnetization 1.1324775
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.028201 electrons x Angstroem
Tr[quadrupol] -14251.220717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -1.990444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72812E-01 rms(broyden)= 0.72811E-01
rms(prec ) = 0.76937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
22.8272 2.6578 2.6578 2.8639 2.6026 1.8029 1.8029 1.1531 0.9697 0.9697
0.7056 0.7056 0.7043 0.5435 0.5435 0.5375 0.4958 0.0927 0.3863 0.3260
0.3260 0.3447 0.3082 0.2795 0.2095 0.2564 0.2435 0.2435 0.1866 0.1710
0.1639 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.66191622
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406753.11776952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65049433
PAW double counting = 61616.16123296 -59995.04933075
entropy T*S EENTRO = -0.00093607
eigenvalues EBANDS = -2503.20886489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33150439 eV
energy without entropy = -417.33056832 energy(sigma->0) = -417.33119236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11042
total energy-change (2. order) : 0.7713644E-03 (-0.4206276E-03)
number of electron 674.0000010 magnetization 0.8867284
augmentation part 200.2288212 magnetization 0.8438674
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.033950 electrons x Angstroem
Tr[quadrupol] -14250.975805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -2.193570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69245E-01 rms(broyden)= 0.69244E-01
rms(prec ) = 0.73147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
23.1188 3.4191 2.6443 2.6443 2.3358 1.8505 1.8505 1.0065 1.0065 0.9745
0.8473 0.8473 0.6363 0.6363 0.6411 0.5419 0.5419 0.0927 0.3260 0.3260
0.3845 0.3524 0.3163 0.2974 0.2620 0.2554 0.2456 0.2095 0.1866 0.1873
0.1709 0.1639 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.45877903
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406745.30764513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62739200
PAW double counting = 61619.61334359 -59998.52473586
entropy T*S EENTRO = -0.00088745
eigenvalues EBANDS = -2510.76873252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33073302 eV
energy without entropy = -417.32984557 energy(sigma->0) = -417.33043721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11081
total energy-change (2. order) :-0.3332784E-01 (-0.3618049E-03)
number of electron 674.0000010 magnetization 0.6271448
augmentation part 200.2305158 magnetization 0.6156599
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.034109 electrons x Angstroem
Tr[quadrupol] -14250.777528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -2.102086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63172E-01 rms(broyden)= 0.63171E-01
rms(prec ) = 0.67124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5073
23.2566 3.9625 2.6455 2.6455 2.3913 2.3913 1.5673 1.1108 1.1108 0.9824
0.9824 0.7538 0.6817 0.6817 0.6381 0.5481 0.5481 0.4601 0.0927 0.3260
0.3260 0.3799 0.3487 0.3075 0.2883 0.2555 0.2555 0.2458 0.2095 0.1866
0.1639 0.1646 0.1712 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.55026353
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406738.74815532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57444291
PAW double counting = 61623.91579498 -60002.85946851
entropy T*S EENTRO = -0.00109018
eigenvalues EBANDS = -2517.36760159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36406086 eV
energy without entropy = -417.36297068 energy(sigma->0) = -417.36369747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11793
total energy-change (2. order) :-0.5620771E-01 (-0.7498651E-03)
number of electron 674.0000010 magnetization 0.3494212
augmentation part 200.2284664 magnetization 0.3509913
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.043456 electrons x Angstroem
Tr[quadrupol] -14250.530890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -2.548497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47879E-01 rms(broyden)= 0.47878E-01
rms(prec ) = 0.50664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
23.2524 4.8813 2.6451 2.6451 2.5685 2.5685 1.4118 1.2788 1.2788 0.9894
0.9894 0.7406 0.7406 0.6592 0.6181 0.6181 0.5469 0.5469 0.0927 0.3260
0.3260 0.3886 0.3574 0.3323 0.3072 0.2768 0.2561 0.2461 0.2502 0.2095
0.1866 0.1710 0.1673 0.1640 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.10383075
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406731.80029285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52631114
PAW double counting = 61615.14603985 -59993.97488441
entropy T*S EENTRO = -0.00074785
eigenvalues EBANDS = -2523.99227853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42026858 eV
energy without entropy = -417.41952073 energy(sigma->0) = -417.42001929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12444
total energy-change (2. order) :-0.1209118E+00 (-0.1165309E-02)
number of electron 674.0000010 magnetization 0.2541504
augmentation part 200.2238415 magnetization 0.2655216
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.061300 electrons x Angstroem
Tr[quadrupol] -14250.239122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction -3.229127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30299E-01 rms(broyden)= 0.30299E-01
rms(prec ) = 0.31978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5400
23.1544 5.9579 2.7170 2.7170 2.6378 2.6378 1.4768 1.4768 1.3055 1.0095
1.0095 0.8052 0.8052 0.6527 0.6527 0.6246 0.5452 0.5452 0.5218 0.0927
0.3260 0.3260 0.3824 0.3520 0.3149 0.3060 0.2725 0.2561 0.2461 0.2486
0.2095 0.1866 0.1710 0.1672 0.1640 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.42314621
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406723.44370743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42249980
PAW double counting = 61601.84374593 -59980.48205835
entropy T*S EENTRO = -0.00053582
eigenvalues EBANDS = -2531.87602401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54118036 eV
energy without entropy = -417.54064454 energy(sigma->0) = -417.54100175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11787
total energy-change (2. order) :-0.1103549E+00 (-0.5763385E-03)
number of electron 674.0000010 magnetization 0.0017251
augmentation part 200.2194075 magnetization 0.0020612
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.072336 electrons x Angstroem
Tr[quadrupol] -14250.093122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction -3.594658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21862E-01 rms(broyden)= 0.21862E-01
rms(prec ) = 0.23169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5788
23.2445 7.7844 2.7686 2.7686 2.6395 2.6395 1.6479 1.6479 1.2446 1.0453
1.0453 0.8670 0.8670 0.6836 0.6836 0.5494 0.5494 0.5852 0.5852 0.0927
0.4086 0.3260 0.3260 0.3705 0.3534 0.3125 0.3024 0.2656 0.2562 0.2463
0.2471 0.2095 0.1866 0.1710 0.1672 0.1640 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.05757250
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406719.54541318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32368890
PAW double counting = 61599.45562615 -59978.01073789
entropy T*S EENTRO = -0.00043174
eigenvalues EBANDS = -2535.50359329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65153524 eV
energy without entropy = -417.65110351 energy(sigma->0) = -417.65139133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11998
total energy-change (2. order) :-0.1018837E+00 (-0.6371308E-03)
number of electron 674.0000010 magnetization -0.0051070
augmentation part 200.2176496 magnetization 0.0256092
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.085233 electrons x Angstroem
Tr[quadrupol] -14249.966575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000213 eV
added-field ion interaction -3.981274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17129E-01 rms(broyden)= 0.17128E-01
rms(prec ) = 0.18194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6019
23.3194 9.2330 2.6366 2.6366 2.6770 2.6770 2.0778 1.4049 1.4049 1.1172
1.1172 0.8998 0.8998 0.7051 0.7051 0.5989 0.5815 0.5815 0.5490 0.5490
0.0927 0.3851 0.3260 0.3260 0.3551 0.3325 0.3095 0.2954 0.2095 0.2652
0.2562 0.2465 0.2465 0.1866 0.1710 0.1672 0.1640 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.67089710
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406716.08917837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22803162
PAW double counting = 61599.63968993 -59978.14336479
entropy T*S EENTRO = -0.00022707
eigenvalues EBANDS = -2538.63102067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75341893 eV
energy without entropy = -417.75319186 energy(sigma->0) = -417.75334324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11007
total energy-change (2. order) :-0.5567147E-01 (-0.1372008E-03)
number of electron 674.0000010 magnetization 0.0408389
augmentation part 200.2189356 magnetization 0.0611247
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.093120 electrons x Angstroem
Tr[quadrupol] -14249.931471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000254 eV
added-field ion interaction -4.071863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11640E-01 rms(broyden)= 0.11640E-01
rms(prec ) = 0.12797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6127
23.3503 10.2628 2.7582 2.7582 2.6332 2.6332 2.3623 1.3579 1.3579 1.1715
1.1715 0.9198 0.9198 0.7064 0.7064 0.6467 0.6035 0.6035 0.5485 0.5485
0.0927 0.4156 0.3260 0.3260 0.3629 0.3629 0.3221 0.3047 0.2855 0.2095
0.2633 0.2562 0.2460 0.2469 0.1866 0.1710 0.1672 0.1640 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.58026657
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406714.87352913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16990796
PAW double counting = 61605.30224939 -59983.83905597
entropy T*S EENTRO = -0.00018477
eigenvalues EBANDS = -2539.72049778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80909040 eV
energy without entropy = -417.80890563 energy(sigma->0) = -417.80902881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.4996223E-01 (-0.6256992E-04)
number of electron 674.0000010 magnetization 0.0461864
augmentation part 200.2208851 magnetization 0.0480673
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.100360 electrons x Angstroem
Tr[quadrupol] -14249.926196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000295 eV
added-field ion interaction -4.088982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86977E-02 rms(broyden)= 0.86974E-02
rms(prec ) = 0.10242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6108
23.3712 10.8746 2.6326 2.6326 2.8428 2.8428 2.4295 1.3402 1.3402 1.1864
1.1864 0.9406 0.9406 0.7673 0.7117 0.7117 0.6252 0.6252 0.5466 0.5466
0.5563 0.0927 0.3260 0.3260 0.3846 0.3595 0.3413 0.3047 0.3047 0.2095
0.2721 0.2562 0.2595 0.2463 0.2463 0.1866 0.1710 0.1672 0.1640 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.56310615
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406714.53675822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11952555
PAW double counting = 61609.74606205 -59988.31697327
entropy T*S EENTRO = -0.00021636
eigenvalues EBANDS = -2540.00555184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85905263 eV
energy without entropy = -417.85883627 energy(sigma->0) = -417.85898051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10137
total energy-change (2. order) :-0.2264612E-01 (-0.1895294E-04)
number of electron 674.0000010 magnetization 0.0298937
augmentation part 200.2219747 magnetization 0.0271697
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.105588 electrons x Angstroem
Tr[quadrupol] -14249.948379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000326 eV
added-field ion interaction -3.986979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68369E-02 rms(broyden)= 0.68367E-02
rms(prec ) = 0.83435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6049
23.4148 11.2623 2.9130 2.9130 2.6323 2.6323 2.4665 1.3579 1.3579 1.1585
1.1585 0.9963 0.9963 1.0040 0.7075 0.7075 0.6420 0.6420 0.5466 0.5466
0.5601 0.0927 0.4339 0.3260 0.3260 0.3773 0.3583 0.3323 0.3115 0.2994
0.2095 0.2665 0.2561 0.2509 0.2459 0.2459 0.1866 0.1710 0.1672 0.1640
0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.66507806
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406714.97966136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10104325
PAW double counting = 61609.68765864 -59988.26115716
entropy T*S EENTRO = -0.00015849
eigenvalues EBANDS = -2539.66625503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88169875 eV
energy without entropy = -417.88154027 energy(sigma->0) = -417.88164592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9327
total energy-change (2. order) :-0.1464166E-01 (-0.1100899E-04)
number of electron 674.0000010 magnetization 0.0339456
augmentation part 200.2224635 magnetization 0.0323156
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.109972 electrons x Angstroem
Tr[quadrupol] -14249.984185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000354 eV
added-field ion interaction -3.824385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44287E-02 rms(broyden)= 0.44286E-02
rms(prec ) = 0.54887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6079
23.4322 11.6106 3.0105 3.0105 2.6326 2.6326 2.4545 1.5172 1.4779 1.4779
1.0508 1.0508 1.0059 1.0059 0.7054 0.7054 0.6706 0.6706 0.6099 0.6099
0.5471 0.5471 0.0927 0.3260 0.3260 0.3905 0.3672 0.3487 0.3213 0.3082
0.2951 0.2095 0.2653 0.2561 0.2483 0.2459 0.2436 0.1866 0.1710 0.1672
0.1640 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.82764476
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406715.82346751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09148091
PAW double counting = 61609.01349611 -59987.59139038
entropy T*S EENTRO = -0.00017922
eigenvalues EBANDS = -2538.98567840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89634041 eV
energy without entropy = -417.89616119 energy(sigma->0) = -417.89628067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8642
total energy-change (2. order) :-0.6722923E-02 (-0.5813787E-05)
number of electron 674.0000010 magnetization 0.0258258
augmentation part 200.2219369 magnetization 0.0215878
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.113604 electrons x Angstroem
Tr[quadrupol] -14250.018630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction -3.611755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34909E-02 rms(broyden)= 0.34908E-02
rms(prec ) = 0.41902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5967
23.4724 11.7300 3.1219 3.1219 2.6326 2.6326 2.3823 1.8647 1.4328 1.4328
1.0960 1.0960 1.0018 1.0018 0.7104 0.7104 0.6776 0.6776 0.6343 0.6343
0.5464 0.5464 0.0927 0.4307 0.3260 0.3260 0.3716 0.3716 0.3472 0.3163
0.3069 0.2927 0.2095 0.2651 0.2562 0.2480 0.2457 0.2427 0.1866 0.1710
0.1672 0.1640 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.04025097
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406716.66858189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08879457
PAW double counting = 61608.70459748 -59987.29132263
entropy T*S EENTRO = -0.00021588
eigenvalues EBANDS = -2538.34833926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90306333 eV
energy without entropy = -417.90284745 energy(sigma->0) = -417.90299137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7752
total energy-change (2. order) :-0.2607308E-02 (-0.2997901E-05)
number of electron 674.0000010 magnetization 0.0055555
augmentation part 200.2217092 magnetization 0.0022928
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.116261 electrons x Angstroem
Tr[quadrupol] -14250.065609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000395 eV
added-field ion interaction -3.002462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25194E-02 rms(broyden)= 0.25193E-02
rms(prec ) = 0.31948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5948
23.5342 11.8066 3.2895 3.2895 2.6323 2.6323 2.2284 2.2284 1.3984 1.3417
1.1776 1.1776 1.0185 1.0185 0.8151 0.8151 0.7031 0.7031 0.6323 0.6135
0.6135 0.5473 0.5473 0.0927 0.3260 0.3260 0.3915 0.3742 0.3526 0.3315
0.3088 0.3022 0.2835 0.2095 0.2646 0.2562 0.2479 0.2459 0.2423 0.1866
0.1710 0.1672 0.1640 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.64952559
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406717.25152015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08812766
PAW double counting = 61608.44588171 -59987.04162319
entropy T*S EENTRO = -0.00021959
eigenvalues EBANDS = -2538.36759598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90567064 eV
energy without entropy = -417.90545105 energy(sigma->0) = -417.90559744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7307
total energy-change (2. order) :-0.1339663E-02 (-0.2010274E-05)
number of electron 674.0000010 magnetization -0.0097627
augmentation part 200.2218899 magnetization -0.0089553
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.118154 electrons x Angstroem
Tr[quadrupol] -14250.112560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000408 eV
added-field ion interaction -2.346281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18357E-02 rms(broyden)= 0.18356E-02
rms(prec ) = 0.22346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6087
23.1985 11.8289 3.3248 2.4603 2.4603 2.4508 2.0650 2.0650 1.2122 1.2122
0.9732 0.9732 0.7142 0.7142 0.7245 0.6668 0.6668 0.6433 0.4785 0.4408
0.1283 0.3769 0.3769 0.3741 0.1638 0.1647 0.1682 0.1710 0.1868 0.3264
0.3208 0.2106 0.2984 0.2794 0.2676 0.2676 0.2589 0.2423 0.2453 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.30569373
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406717.79030100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08829654
PAW double counting = 61607.89944240 -59986.50243566
entropy T*S EENTRO = -0.00023044
eigenvalues EBANDS = -2538.47922920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90701030 eV
energy without entropy = -417.90677987 energy(sigma->0) = -417.90693349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6682
total energy-change (2. order) :-0.6186947E-03 (-0.8434332E-06)
number of electron 674.0000010 magnetization -0.0041464
augmentation part 200.2217212 magnetization 0.0001533
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.119398 electrons x Angstroem
Tr[quadrupol] -14250.156920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction -1.658514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12474E-02 rms(broyden)= 0.12472E-02
rms(prec ) = 0.14183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5966
23.1978 11.8969 3.5646 2.4576 2.4576 2.4437 2.0837 2.0837 1.2717 1.2717
0.9860 0.9860 0.7862 0.7862 0.7513 0.6663 0.6663 0.6098 0.6098 0.4609
0.1271 0.3942 0.3745 0.3745 0.3510 0.1868 0.1638 0.1647 0.1681 0.1710
0.2106 0.3187 0.3213 0.2984 0.2691 0.2691 0.2650 0.2595 0.2424 0.2453
0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.99345232
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406718.21115552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08945799
PAW double counting = 61607.27752897 -59985.88261741
entropy T*S EENTRO = -0.00022894
eigenvalues EBANDS = -2538.74581973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90762900 eV
energy without entropy = -417.90740006 energy(sigma->0) = -417.90755269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6379
total energy-change (2. order) :-0.2651638E-03 (-0.5200335E-06)
number of electron 674.0000010 magnetization -0.0000191
augmentation part 200.2214746 magnetization 0.0028491
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.123011 electrons x Angstroem
Tr[quadrupol] -14249.898211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000443 eV
added-field ion interaction -6.846931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24754E-02 rms(broyden)= 0.24752E-02
rms(prec ) = 0.36518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5860
23.1928 11.9399 3.9695 2.4516 2.4516 2.5093 2.0599 2.0599 1.1695 1.1695
1.1445 1.0197 1.0197 0.7578 0.7578 0.7307 0.6624 0.6624 0.5997 0.4647
0.4647 0.0878 0.3788 0.3788 0.3784 0.1869 0.1641 0.1641 0.1710 0.1672
0.2106 0.3374 0.3187 0.3125 0.2985 0.2799 0.2661 0.2661 0.2524 0.2479
0.2451 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.80500915
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406718.53462544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09066374
PAW double counting = 61607.06297181 -59985.66896966
entropy T*S EENTRO = -0.00024123
eigenvalues EBANDS = -2533.23445585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90789416 eV
energy without entropy = -417.90765293 energy(sigma->0) = -417.90781375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5157
total energy-change (2. order) :-0.2206179E-03 (-0.2718073E-06)
number of electron 674.0000010 magnetization -0.0000899
augmentation part 200.2213154 magnetization 0.0014087
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.125611 electrons x Angstroem
Tr[quadrupol] -14249.786450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000462 eV
added-field ion interaction -9.240330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25590E-02 rms(broyden)= 0.25589E-02
rms(prec ) = 0.38704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5648
23.2383 11.9442 4.0307 2.4519 2.4519 2.5534 2.0873 2.0873 1.3225 1.1457
1.1457 0.9886 0.9886 0.7617 0.7617 0.7547 0.6724 0.6724 0.5839 0.4752
0.4752 0.0909 0.3949 0.3949 0.3578 0.3578 0.1640 0.1642 0.1710 0.1673
0.1869 0.2109 0.3255 0.3178 0.3102 0.2985 0.2663 0.2663 0.2572 0.2572
0.2422 0.2451 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.41159182
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406718.73252344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09131033
PAW double counting = 61607.04272063 -59985.64942664
entropy T*S EENTRO = -0.00024204
eigenvalues EBANDS = -2530.64329875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90811478 eV
energy without entropy = -417.90787274 energy(sigma->0) = -417.90803410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3334
total energy-change (2. order) :-0.5358947E-04 (-0.5879832E-07)
number of electron 674.0000010 magnetization -0.0001058
augmentation part 200.2213141 magnetization 0.0013107
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.126621 electrons x Angstroem
Tr[quadrupol] -14249.729607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction -10.448011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26041E-02 rms(broyden)= 0.26040E-02
rms(prec ) = 0.39463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
23.2798 11.9512 4.0299 2.4595 2.4595 2.6176 2.1225 2.1225 1.3015 1.3015
1.0708 1.0708 0.7953 0.7953 0.7462 0.7462 0.7446 0.7446 0.5903 0.5746
0.5746 0.4774 0.0834 0.3999 0.3762 0.3762 0.3527 0.1869 0.1641 0.1641
0.1710 0.1672 0.2107 0.3175 0.3214 0.2988 0.2971 0.2739 0.2656 0.2632
0.2503 0.2479 0.2447 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.20390271
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406718.75564330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09132364
PAW double counting = 61607.04428941 -59985.65105236
entropy T*S EENTRO = -0.00024298
eigenvalues EBANDS = -2529.41249880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90816837 eV
energy without entropy = -417.90792539 energy(sigma->0) = -417.90808738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2806
total energy-change (2. order) :-0.1808430E-04 (-0.2012804E-07)
number of electron 674.0000010 magnetization -0.0062759
augmentation part 200.2213109 magnetization -0.0048704
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.127346 electrons x Angstroem
Tr[quadrupol] -14249.690913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000474 eV
added-field ion interaction -11.267687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28583E-02 rms(broyden)= 0.28583E-02
rms(prec ) = 0.43253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
18.4495 11.2289 3.9767 2.3374 2.3374 2.2388 2.2388 1.3723 1.3723 0.9873
0.9873 1.0120 0.8902 0.7265 0.7265 0.7035 0.6408 0.0137 0.5705 0.5147
0.4255 0.4060 0.3703 0.3580 0.1874 0.1715 0.1669 0.1640 0.1640 0.3358
0.3216 0.3038 0.2288 0.2891 0.2762 0.2653 0.2416 0.2535 0.2476 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.38422157
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406718.75969596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09131213
PAW double counting = 61607.04087317 -59985.64762391
entropy T*S EENTRO = -0.00024348
eigenvalues EBANDS = -2528.58878330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90818645 eV
energy without entropy = -417.90794297 energy(sigma->0) = -417.90810529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6445
total energy-change (2. order) : 0.2674069E-04 (-0.1048804E-05)
number of electron 674.0000010 magnetization -0.0062933
augmentation part 200.2210657 magnetization -0.0031771
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.129860 electrons x Angstroem
Tr[quadrupol] -14249.684107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000493 eV
added-field ion interaction -11.490168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89058E-02 rms(broyden)= 0.89056E-02
rms(prec ) = 0.13148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4576
18.5411 11.2864 4.0227 2.3567 2.3567 2.2566 2.2566 1.3619 1.3619 1.0772
1.0772 1.0014 0.9286 0.8085 0.7190 0.7190 0.6277 0.6277 0.0079 0.5111
0.4482 0.4482 0.3810 0.3677 0.3579 0.1874 0.1715 0.1639 0.1639 0.1670
0.3300 0.3167 0.3036 0.2900 0.2281 0.2739 0.2650 0.2545 0.2417 0.2476
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.16172202
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406718.89002855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09212244
PAW double counting = 61606.79699248 -59985.40337529
entropy T*S EENTRO = -0.00025399
eigenvalues EBANDS = -2528.23709214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90815971 eV
energy without entropy = -417.90790572 energy(sigma->0) = -417.90807505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5110
total energy-change (2. order) :-0.3285932E-05 (-0.1583676E-06)
number of electron 674.0000010 magnetization -0.0062933
augmentation part 200.2210657 magnetization -0.0031771
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.129974 electrons x Angstroem
Tr[quadrupol] -14249.682898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000494 eV
added-field ion interaction -11.500241 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.15164776
Ewald energy TEWEN = 356808.62112000
-Hartree energ DENC = -406718.88695547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09211219
PAW double counting = 61606.80000783 -59985.40635225
entropy T*S EENTRO = -0.00025361
eigenvalues EBANDS = -2528.23012277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90816300 eV
energy without entropy = -417.90790939 energy(sigma->0) = -417.90807846
--------------------------------------------------------------------------------------------------------
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 -73.8252 2 -73.8271 3 -73.8286 4 -73.8316 5 -73.8141
6 -73.8038 7 -73.8135 8 -73.8160 9 -73.8380 10 -73.8207
11 -73.8375 12 -73.8078 13 -73.8293 14 -73.8344 15 -73.8380
16 -73.8248 17 -74.3531 18 -74.3559 19 -74.3383 20 -74.3274
21 -74.3558 22 -74.3499 23 -74.3349 24 -74.3531 25 -74.3219
26 -74.3459 27 -74.3434 28 -74.3492 29 -74.3591 30 -74.3574
31 -74.3522 32 -74.3188 33 -74.3492 34 -74.3404 35 -74.3530
36 -74.3558 37 -74.3516 38 -74.3453 39 -74.3463 40 -74.3543
41 -74.3293 42 -74.3386 43 -74.3386 44 -74.3254 45 -74.3210
46 -74.3441 47 -74.3733 48 -74.3433 49 -73.8346 50 -73.8501
51 -73.8466 52 -73.8631 53 -74.2297 54 -73.8163 55 -73.8377
56 -73.8567 57 -73.8611 58 -73.8402 59 -73.8477 60 -73.8365
61 -73.8614 62 -73.8328 63 -73.8155 64 -73.8594 65 -40.1921
66 -39.6992 67 -39.4185 68 -40.6934 69 -76.9000 70 -77.1736
71 -76.9554 72 -75.8943 73 -95.1246
E-fermi : -0.1803 XC(G=0): -5.0969 alpha+bet : -5.4009
Fermi energy: -0.1803342805
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5510 1.00000
2 -21.5180 1.00000
3 -21.0774 1.00000
4 -20.5020 1.00000
5 -12.6676 1.00000
6 -9.7840 1.00000
7 -9.7636 1.00000
8 -9.4232 1.00000
9 -8.4328 1.00000
10 -7.9596 1.00000
11 -7.9374 1.00000
12 -7.9370 1.00000
13 -7.9331 1.00000
14 -7.9300 1.00000
15 -7.9269 1.00000
16 -7.7064 1.00000
17 -7.3014 1.00000
18 -7.2514 1.00000
19 -7.1598 1.00000
20 -7.0098 1.00000
21 -7.0042 1.00000
22 -7.0004 1.00000
23 -6.9403 1.00000
24 -6.8635 1.00000
25 -6.8616 1.00000
26 -6.8595 1.00000
27 -6.8515 1.00000
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31 -6.8362 1.00000
32 -6.6077 1.00000
33 -6.3995 1.00000
34 -6.3958 1.00000
35 -6.3798 1.00000
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231 -2.3534 1.00000
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233 -2.3418 1.00000
234 -2.2884 1.00000
235 -2.2777 1.00000
236 -2.2481 1.00000
237 -2.2112 1.00000
238 -2.2096 1.00000
239 -2.1969 1.00000
240 -2.1941 1.00000
241 -2.1908 1.00000
242 -2.1781 1.00000
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244 -2.1153 1.00000
245 -2.1135 1.00000
246 -2.1090 1.00000
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248 -2.0175 1.00000
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250 -1.8340 1.00000
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252 -1.8040 1.00000
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255 -1.7696 1.00000
256 -1.7604 1.00000
257 -1.7515 1.00000
258 -1.7397 1.00000
259 -1.7369 1.00000
260 -1.7287 1.00000
261 -1.7257 1.00000
262 -1.7217 1.00000
263 -1.7014 1.00000
264 -1.6941 1.00000
265 -1.6922 1.00000
266 -1.6894 1.00000
267 -1.6855 1.00000
268 -1.6831 1.00000
269 -1.5371 1.00000
270 -1.5334 1.00000
271 -1.5317 1.00000
272 -1.5153 1.00000
273 -1.5021 1.00000
274 -1.4988 1.00000
275 -1.4761 1.00000
276 -1.4620 1.00000
277 -1.4576 1.00000
278 -1.4488 1.00000
279 -1.4336 1.00000
280 -1.4237 1.00000
281 -1.4058 1.00000
282 -1.4031 1.00000
283 -1.3995 1.00000
284 -1.3918 1.00000
285 -1.3849 1.00000
286 -1.3721 1.00000
287 -1.3591 1.00000
288 -1.2548 1.00000
289 -1.2530 1.00000
290 -1.2403 1.00000
291 -1.2368 1.00000
292 -1.2311 1.00000
293 -1.2252 1.00000
294 -1.2134 1.00000
295 -1.1349 1.00000
296 -1.1347 1.00000
297 -1.1216 1.00000
298 -0.9677 1.00000
299 -0.9310 1.00000
300 -0.9130 1.00000
301 -0.7454 1.00000
302 -0.7389 1.00000
303 -0.7171 1.00000
304 -0.7129 1.00000
305 -0.7119 1.00000
306 -0.7054 1.00000
307 -0.6589 1.00000
308 -0.6525 1.00000
309 -0.6001 1.00000
310 -0.5434 1.00000
311 -0.5248 1.00000
312 -0.5194 1.00000
313 -0.5171 1.00000
314 -0.5040 1.00000
315 -0.4460 1.00000
316 -0.4021 1.00000
317 -0.3980 1.00000
318 -0.3394 1.00003
319 -0.3213 1.00025
320 -0.3165 1.00040
321 -0.3114 1.00066
322 -0.2203 0.98988
323 -0.1975 0.77272
324 -0.1655 0.26143
325 -0.1611 0.19910
326 -0.1543 0.11878
327 -0.1447 0.03581
328 -0.1446 0.03512
329 -0.1426 0.02246
330 -0.1385 0.00135
331 -0.1358 -0.00965
332 -0.1294 -0.02691
333 -0.1261 -0.03183
334 -0.1240 -0.03380
335 -0.1031 -0.02562
336 -0.0786 -0.00713
337 -0.0758 -0.00589
338 -0.0711 -0.00421
339 0.0518 -0.00000
340 0.0623 -0.00000
341 0.0847 -0.00000
342 0.0908 -0.00000
343 0.0941 -0.00000
344 0.0984 -0.00000
345 0.0997 -0.00000
346 0.1054 -0.00000
347 0.1121 -0.00000
348 0.1132 -0.00000
349 0.1196 -0.00000
350 0.1230 -0.00000
351 0.1275 -0.00000
352 0.1299 -0.00000
353 0.2705 -0.00000
354 0.3857 -0.00000
355 0.3867 -0.00000
356 0.4039 -0.00000
357 0.4339 -0.00000
358 0.4354 -0.00000
359 0.4355 -0.00000
360 0.5677 -0.00000
361 0.7477 -0.00000
362 0.7826 -0.00000
363 0.8345 -0.00000
364 1.8828 0.00000
365 1.8853 0.00000
366 1.8877 0.00000
367 1.8898 0.00000
368 1.8906 0.00000
369 1.8912 0.00000
370 2.0858 0.00000
371 2.1262 0.00000
372 2.1798 0.00000
373 2.1958 0.00000
374 2.2005 0.00000
375 2.2114 0.00000
376 2.2253 0.00000
377 2.2344 0.00000
378 2.3418 0.00000
379 2.4020 0.00000
380 2.4089 0.00000
381 2.4172 0.00000
382 2.4233 0.00000
383 2.4269 0.00000
384 2.4864 0.00000
385 2.5487 0.00000
386 2.5553 0.00000
387 2.5937 0.00000
388 2.8903 0.00000
389 2.8955 0.00000
390 2.9033 0.00000
391 3.3926 0.00000
392 3.4983 0.00000
393 3.5174 0.00000
394 3.5285 0.00000
395 3.5478 0.00000
396 3.6217 0.00000
397 3.8858 0.00000
398 4.3065 0.00000
399 4.3938 0.00000
400 4.4995 0.00000
401 4.5264 0.00000
402 4.5434 0.00000
403 4.5962 0.00000
404 4.7884 0.00000
405 4.8346 0.00000
406 5.2029 0.00000
407 5.3182 0.00000
408 5.3448 0.00000
409 5.3599 0.00000
410 5.3998 0.00000
411 5.4250 0.00000
412 5.4428 0.00000
413 5.5502 0.00000
414 5.7178 0.00000
415 5.7981 0.00000
416 5.8197 0.00000
417 5.8700 0.00000
418 5.8988 0.00000
419 5.9413 0.00000
420 5.9592 0.00000
421 6.0647 0.00000
422 6.2594 0.00000
423 6.3432 0.00000
424 6.3715 0.00000
425 6.3917 0.00000
426 6.4092 0.00000
427 6.4492 0.00000
428 6.4610 0.00000
429 6.4761 0.00000
430 6.6142 0.00000
431 6.6989 0.00000
432 6.7164 0.00000
433 6.7660 0.00000
434 6.7718 0.00000
435 6.7988 0.00000
436 6.8307 0.00000
437 6.9760 0.00000
438 7.1456 0.00000
439 7.1589 0.00000
440 7.2052 0.00000
441 7.2275 0.00000
442 7.2706 0.00000
443 7.3074 0.00000
444 7.3206 0.00000
445 7.3461 0.00000
446 7.3863 0.00000
447 7.4217 0.00000
448 7.4697 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.5509 1.00000
2 -21.5178 1.00000
3 -21.0774 1.00000
4 -20.5020 1.00000
5 -12.6676 1.00000
6 -9.7725 1.00000
7 -9.5314 1.00000
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10 -8.2513 1.00000
11 -8.2379 1.00000
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13 -7.7233 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
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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) -37.82418
E6 (eV) : -20.0098
E8 (eV) : -17.8143
% 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 392244.96200392068.82276************ -242.15529 -161.33039 127.54666
Hartree402570.17624402391.67842************ -202.12085 -136.25587 94.69391
E(xc) -2991.49399 -2991.33447 -3009.66663 -0.14175 -0.17611 0.10006
Local ************************813587.44255 442.25780 301.10605 -217.24016
n-local 304.87783 301.55932 244.46995 0.51195 1.72756 2.12476
augment 3337.94941 3338.75986 3448.45887 -0.24142 -1.04624 -0.75363
Kinetic 9879.07137 9862.65513 10141.98784 1.80498 -2.95265 -5.87994
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.79655 -39.74270 -26.91234 0.02704 0.01909 -0.01161
-------------------------------------------------------------------------------------
Total -67.61095 -67.49375 -3.40693 -0.05754 1.09144 0.58004
in kB -35.02633 -34.96562 -1.76498 -0.02981 0.56543 0.30049
external pressure = -23.92 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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0.760E+01 0.939E+01 -.751E+03 -.767E+01 -.936E+01 0.751E+03 0.692E-01 -.362E-01 0.498E+00 -.100E-01 -.902E-03 -.676E+00
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0.489E+01 0.152E+02 -.760E+03 -.485E+01 -.152E+02 0.761E+03 -.412E-01 -.283E-01 0.404E+00 -.273E-02 0.671E-02 -.669E+00
-.558E+01 -.780E+01 -.765E+03 0.556E+01 0.777E+01 0.765E+03 0.297E-01 0.317E-01 0.422E+00 -.955E-02 -.723E-02 -.662E+00
0.305E+01 0.409E+01 -.767E+03 -.307E+01 -.411E+01 0.767E+03 0.229E-01 0.110E-01 0.434E+00 -.783E-02 0.597E-03 -.668E+00
0.758E+01 -.467E+01 -.762E+03 -.755E+01 0.471E+01 0.762E+03 -.360E-01 -.437E-01 0.363E+00 -.578E-02 -.501E-02 -.667E+00
-.176E+02 -.848E+01 -.741E+03 0.176E+02 0.842E+01 0.741E+03 0.479E-01 0.589E-01 0.429E+00 0.887E-03 -.748E-02 -.658E+00
-.753E+01 0.162E+02 -.732E+03 0.761E+01 -.162E+02 0.732E+03 -.801E-01 -.894E-01 0.499E+00 0.108E-01 0.829E-02 -.669E+00
-.103E+01 -.669E+01 -.739E+03 0.850E+00 0.684E+01 0.740E+03 0.157E+00 -.169E+00 0.234E-01 0.136E-01 -.426E-02 -.659E+00
-.135E+02 0.689E+01 -.760E+03 0.134E+02 -.689E+01 0.761E+03 0.408E-01 -.166E-01 0.360E+00 0.753E-04 0.601E-02 -.668E+00
-.703E+01 -.196E+02 -.753E+03 0.702E+01 0.196E+02 0.754E+03 0.343E-02 0.390E-01 0.372E+00 0.554E-02 -.318E-02 -.657E+00
-.391E+01 -.247E+01 -.765E+03 0.385E+01 0.245E+01 0.765E+03 0.563E-01 -.162E-01 0.483E+00 0.408E-02 0.107E-01 -.669E+00
0.550E+01 -.228E+02 -.779E+03 -.548E+01 0.224E+02 0.780E+03 -.359E-01 0.391E+00 -.157E+00 0.981E-02 0.201E-02 -.659E+00
-.385E+01 0.772E+01 -.757E+03 0.391E+01 -.771E+01 0.757E+03 -.659E-01 -.384E-01 0.511E+00 0.654E-02 0.171E-01 -.670E+00
0.286E+02 0.624E+02 -.243E+04 -.282E+02 -.629E+02 0.243E+04 -.348E+00 0.399E+00 0.117E+01 0.134E-01 0.650E-02 -.205E+00
0.371E+02 0.613E+02 -.260E+04 -.371E+02 -.614E+02 0.260E+04 -.549E-01 0.623E-01 0.104E+01 -.333E-02 -.174E-02 -.203E+00
0.766E+02 0.501E+02 -.253E+04 -.770E+02 -.507E+02 0.253E+04 0.323E+00 0.664E+00 0.133E+01 -.541E-02 -.199E-02 -.215E+00
-.455E+01 0.832E+02 -.256E+04 0.455E+01 -.832E+02 0.256E+04 0.348E-02 -.654E-01 0.720E+00 0.596E-02 0.110E-01 -.200E+00
0.385E+02 -.769E+02 -.241E+04 -.382E+02 0.773E+02 0.241E+04 -.360E+00 -.302E+00 0.198E+01 0.109E-01 -.150E-02 -.188E+00
0.200E+02 -.241E+02 -.260E+04 -.201E+02 0.245E+02 0.260E+04 0.109E+00 -.354E+00 0.998E+00 0.294E-02 0.351E-02 -.198E+00
0.519E+02 -.168E+02 -.258E+04 -.525E+02 0.169E+02 0.257E+04 0.623E+00 -.836E-01 0.136E+01 -.846E-02 -.648E-02 -.208E+00
0.869E+01 0.900E+01 -.263E+04 -.872E+01 -.893E+01 0.263E+04 0.300E-01 -.798E-01 0.991E+00 -.796E-02 -.434E-02 -.199E+00
0.749E+01 0.998E+01 -.263E+04 -.748E+01 -.100E+02 0.263E+04 -.280E-01 0.157E-01 0.969E+00 -.505E-02 -.104E-02 -.207E+00
-.225E+02 0.121E+02 -.261E+04 0.224E+02 -.121E+02 0.261E+04 0.832E-01 0.166E-01 0.961E+00 -.114E-01 -.148E-02 -.209E+00
-.396E+02 0.240E+02 -.261E+04 0.396E+02 -.240E+02 0.261E+04 0.667E-02 -.359E-01 0.930E+00 0.233E-02 0.126E-01 -.205E+00
-.902E+02 0.239E+02 -.250E+04 0.901E+02 -.241E+02 0.250E+04 0.103E+00 0.142E+00 0.151E+00 0.311E-02 0.704E-02 -.203E+00
-.209E+02 -.397E+02 -.261E+04 0.209E+02 0.397E+02 0.261E+04 0.458E-01 0.450E-01 0.102E+01 -.572E-02 -.970E-02 -.204E+00
-.438E+02 -.869E+02 -.246E+04 0.442E+02 0.867E+02 0.247E+04 -.434E+00 0.258E+00 -.112E+00 0.881E-02 -.266E-02 -.203E+00
-.780E+01 -.684E+02 -.260E+04 0.799E+01 0.687E+02 0.260E+04 -.200E+00 -.255E+00 0.960E+00 0.106E-01 -.217E-02 -.201E+00
-.564E+02 -.355E+02 -.259E+04 0.564E+02 0.355E+02 0.259E+04 0.350E-01 0.228E-01 0.986E+00 -.119E-01 -.744E-02 -.204E+00
-.182E+02 0.314E+02 -.227E+03 0.181E+02 -.320E+02 0.219E+03 0.653E-01 0.610E+00 0.732E+01 0.428E-03 -.860E-04 0.169E-01
-.170E+02 -.176E+02 -.235E+03 0.170E+02 0.173E+02 0.229E+03 -.550E-01 0.386E+00 0.610E+01 0.751E-03 -.158E-04 0.158E-01
0.694E+00 0.393E+02 -.318E+03 0.261E+01 -.442E+02 0.320E+03 -.336E+01 0.524E+01 -.226E+01 0.123E-02 -.186E-02 0.189E-01
-.115E+02 -.882E+02 -.348E+03 0.142E+02 0.951E+02 0.351E+03 -.276E+01 -.690E+01 -.370E+01 0.103E-02 0.302E-02 0.203E-01
-.141E+03 -.269E+03 -.176E+04 0.154E+03 0.303E+03 0.178E+04 -.130E+02 -.343E+02 -.163E+02 0.476E-02 0.485E-02 0.112E+00
0.168E+03 -.627E+02 -.188E+04 -.202E+03 0.536E+02 0.186E+04 0.348E+02 0.916E+01 0.160E+02 -.432E-02 -.195E-02 0.113E+00
-.203E+03 0.231E+03 -.176E+04 0.227E+03 -.256E+03 0.178E+04 -.242E+02 0.252E+02 -.229E+02 0.500E-02 -.334E-02 0.114E+00
0.261E+03 0.137E+03 -.174E+04 -.302E+03 -.151E+03 0.173E+04 0.404E+02 0.142E+02 0.112E+02 -.171E-02 -.340E-02 0.116E+00
-.578E+02 -.288E+01 -.191E+04 0.545E+02 0.372E+01 0.193E+04 0.295E+01 -.971E+00 -.179E+02 0.272E-02 0.212E-03 0.117E+00
-----------------------------------------------------------------------------------------------
-.347E+02 -.129E+02 0.512E+02 -.142E-12 0.171E-12 0.568E-11 0.347E+02 0.129E+02 -.240E+02 0.911E-02 -.329E-02 -.272E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96066 6.34642 0.04917 -0.000718 0.001734 -0.011006
9.57627 8.74900 0.04805 -0.001020 0.001978 -0.011305
8.19085 6.34757 0.05917 -0.001744 0.006631 0.007763
6.80410 8.74785 0.05971 0.001455 0.000388 0.008537
12.34564 3.94592 0.04803 -0.002374 0.002335 -0.022938
10.96176 1.54784 0.04906 0.001482 -0.001285 -0.007698
9.57714 3.94674 0.05177 0.000513 0.003555 -0.004878
2.64563 1.54743 0.04331 0.000778 0.000360 -0.021238
15.12020 8.74825 0.06051 0.002236 0.001822 0.008327
13.73206 6.34815 0.05392 0.002843 0.005385 -0.010517
12.34610 8.74807 0.05401 0.001196 0.002493 -0.007724
5.41911 6.34737 0.05718 0.003288 0.007527 0.016458
8.19087 1.54709 0.05106 0.001499 0.000967 -0.007271
6.80560 3.94707 0.05996 0.004695 0.003615 -0.003350
5.41792 1.54590 0.05427 0.001555 0.001035 -0.011262
4.03233 3.94549 0.05383 0.001295 0.003725 -0.021129
12.34658 7.14474 2.34537 -0.002246 -0.000238 -0.005838
10.95900 4.74292 2.34726 -0.005780 -0.004546 -0.002976
9.57316 7.14836 2.34626 0.004021 0.002899 0.004812
13.73393 4.74493 2.33985 -0.002028 -0.000526 -0.010258
10.96023 9.54436 2.34905 -0.001635 -0.002695 -0.000424
4.03291 2.34352 2.34412 -0.005442 -0.005139 -0.016047
8.19059 9.54521 2.34193 0.003977 -0.001442 0.002075
12.34557 2.34026 2.34153 -0.011093 -0.012690 -0.016191
8.18467 4.74858 2.35705 0.000652 -0.002508 0.010405
6.79840 7.14165 2.36629 -0.001397 -0.004151 0.030081
5.41779 4.74614 2.35591 -0.004722 -0.002917 0.002347
15.12287 7.14240 2.35878 -0.003398 -0.007127 0.020549
9.57562 2.34259 2.34679 0.000364 -0.009200 0.001247
13.73137 9.54317 2.34823 -0.003165 -0.002701 0.007177
6.80216 2.34378 2.34903 0.005153 -0.005611 -0.003360
16.50523 9.53388 2.35881 0.000443 -0.004126 0.010799
5.42177 3.13516 4.60571 -0.011146 -0.018187 -0.027821
4.02660 5.53481 4.60719 -0.008876 -0.020610 -0.027585
2.63346 3.13450 4.58913 -0.016152 -0.013142 -0.035735
12.33907 5.53243 4.59483 -0.009692 -0.008249 -0.020108
6.80727 0.74089 4.60535 0.001276 -0.004953 -0.014575
10.95843 7.93508 4.60356 -0.000985 -0.000933 -0.015744
4.02799 0.73800 4.60174 -0.004486 -0.003651 -0.018889
13.73002 7.94295 4.60493 -0.006069 -0.008093 -0.008330
9.57076 5.53388 4.60979 0.002673 -0.008149 -0.012865
8.19476 3.14104 4.60746 0.007329 -0.012527 -0.009441
6.79602 5.53959 4.63552 -0.013653 -0.021717 -0.023344
10.95493 3.13660 4.61148 -0.012440 -0.011456 -0.009574
8.18913 7.93907 4.60944 -0.004598 0.004325 -0.011585
1.25341 0.73460 4.60105 -0.004131 -0.016843 -0.003635
5.41645 7.91735 4.65232 -0.005217 -0.001588 -0.012720
9.57759 0.73804 4.60207 -0.002251 -0.008294 0.000657
6.81279 3.90066 6.90693 -0.011764 -0.029909 0.005567
5.41562 1.51896 6.90376 -0.013682 -0.018887 0.002688
4.00692 3.89051 6.86441 -0.010430 -0.014886 -0.017281
8.18669 1.52731 6.91495 0.006802 -0.014647 0.007831
5.40026 6.30166 6.93832 0.007208 0.002548 0.065799
15.10465 8.74583 6.90262 -0.011536 -0.012868 0.025773
13.69746 6.33190 6.87447 -0.012407 -0.013151 -0.006608
12.33782 8.73483 6.90175 -0.005670 -0.015825 0.010645
2.63890 1.52217 6.90149 -0.018324 -0.017833 -0.002240
12.33471 3.92537 6.90500 -0.013627 -0.008819 -0.001378
10.95660 1.53050 6.90739 -0.004683 -0.009314 0.022802
9.57270 3.92547 6.93715 -0.001009 -0.004815 0.005980
9.57005 8.72670 6.90203 -0.004054 -0.005609 0.014240
8.19903 6.32613 6.91559 0.009689 -0.023098 0.057526
6.80927 8.73739 6.90881 -0.007282 -0.004090 0.032215
10.95181 6.32740 6.90599 -0.007523 -0.002448 0.011964
8.78443 3.21450 9.23826 -0.051734 -0.064551 -0.204845
8.33606 5.63067 9.04181 -0.006654 0.133702 0.488376
5.61367 5.13065 9.43875 -0.053801 0.306106 0.031100
5.40685 6.71504 9.52105 0.012614 -0.009349 0.118481
8.34929 5.72674 10.07290 0.069722 -0.002705 -0.320657
5.06261 5.91529 9.07833 0.176581 0.092032 0.181433
8.81890 3.26247 10.23559 0.168851 -0.027806 0.221981
6.48181 4.09741 10.30539 0.207906 0.061061 0.076098
7.84607 4.39610 10.83418 -0.327459 -0.120320 -0.511363
-----------------------------------------------------------------------------------
total drift: 0.000687 0.000197 0.008266
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7323434448 eV
energy without entropy= -455.7320898337 energy(sigma->0) = -455.73225891
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.201 7.789
2 0.375 0.214 7.200 7.789
3 0.375 0.214 7.200 7.789
4 0.375 0.214 7.200 7.789
5 0.374 0.213 7.202 7.790
6 0.375 0.213 7.203 7.791
7 0.375 0.213 7.202 7.790
8 0.374 0.213 7.202 7.789
9 0.375 0.214 7.200 7.789
10 0.375 0.213 7.201 7.789
11 0.375 0.214 7.200 7.789
12 0.376 0.213 7.201 7.789
13 0.375 0.213 7.201 7.789
14 0.375 0.214 7.200 7.789
15 0.375 0.214 7.200 7.789
16 0.375 0.214 7.201 7.789
17 0.365 0.273 7.196 7.834
18 0.365 0.273 7.194 7.832
19 0.365 0.272 7.197 7.834
20 0.365 0.273 7.199 7.837
21 0.366 0.273 7.196 7.835
22 0.365 0.273 7.196 7.835
23 0.365 0.273 7.197 7.835
24 0.365 0.273 7.195 7.832
25 0.365 0.272 7.199 7.835
26 0.365 0.272 7.196 7.833
27 0.365 0.273 7.197 7.835
28 0.365 0.273 7.196 7.834
29 0.365 0.273 7.193 7.831
30 0.366 0.274 7.195 7.835
31 0.366 0.273 7.196 7.834
32 0.364 0.272 7.200 7.836
33 0.365 0.274 7.200 7.839
34 0.366 0.274 7.201 7.841
35 0.366 0.274 7.199 7.839
36 0.366 0.274 7.199 7.838
37 0.365 0.272 7.199 7.837
38 0.365 0.272 7.199 7.836
39 0.365 0.272 7.199 7.836
40 0.366 0.274 7.199 7.838
41 0.365 0.272 7.202 7.838
42 0.365 0.272 7.200 7.837
43 0.366 0.274 7.199 7.838
44 0.365 0.272 7.202 7.839
45 0.365 0.272 7.203 7.840
46 0.365 0.272 7.199 7.837
47 0.366 0.274 7.193 7.834
48 0.366 0.273 7.200 7.838
49 0.373 0.216 7.218 7.806
50 0.376 0.215 7.204 7.796
51 0.376 0.214 7.217 7.807
52 0.377 0.218 7.204 7.799
53 0.358 0.245 7.165 7.769
54 0.375 0.213 7.212 7.800
55 0.374 0.212 7.214 7.800
56 0.377 0.216 7.203 7.795
57 0.376 0.216 7.203 7.795
58 0.376 0.215 7.205 7.795
59 0.376 0.216 7.203 7.795
60 0.378 0.220 7.210 7.809
61 0.376 0.216 7.202 7.795
62 0.381 0.222 7.218 7.821
63 0.374 0.213 7.211 7.798
64 0.376 0.216 7.203 7.795
65 1.128 0.628 0.332 2.089
66 1.094 0.609 0.303 2.006
67 1.102 0.701 0.324 2.127
68 1.171 0.621 0.350 2.141
69 0.151 0.632 0.000 0.783
70 0.147 0.639 0.000 0.786
71 0.150 0.635 0.000 0.785
72 0.152 0.629 0.000 0.782
73 0.517 0.672 0.100 1.289
--------------------------------------------------
tot 29.30 21.40 462.25 512.94
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 -0.01 -0.01
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): 5073.075
User time (sec): 4019.429
System time (sec): 1053.646
Elapsed time (sec): 5078.067
Maximum memory used (kb): 219216.
Average memory used (kb): N/A
Minor page faults: 163041
Major page faults: 0
Voluntary context switches: 3264