iterations/neb0_image05_iter11_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.17 23:51:25
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.658 0.661 0.002- 3 2.77 10 2.77 7 2.77 11 2.77 5 2.77 2 2.77 19 2.79 17 2.79
18 2.79
2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.79 19 2.79
21 2.79
3 0.408 0.661 0.002- 1 2.77 2 2.77 14 2.77 12 2.77 7 2.77 4 2.77 19 2.78 25 2.79
26 2.79
4 0.158 0.911 0.002- 8 2.77 2 2.77 6 2.77 12 2.77 9 2.77 3 2.77 23 2.78 32 2.79
26 2.79
5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 24 2.79 18 2.79
20 2.79
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 2.79
32 2.79
7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.79 29 2.79
25 2.79
8 0.158 0.161 0.002- 4 2.77 16 2.77 6 2.77 5 2.77 2 2.77 15 2.77 24 2.79 23 2.79
22 2.79
9 0.908 0.911 0.002- 13 2.77 6 2.77 11 2.77 12 2.77 4 2.77 10 2.77 30 2.79 32 2.79
28 2.79
10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 16 2.77 9 2.77 12 2.77 17 2.79 20 2.79
28 2.79
11 0.658 0.911 0.002- 2 2.77 15 2.77 1 2.77 10 2.77 9 2.77 13 2.77 30 2.79 17 2.79
21 2.79
12 0.158 0.661 0.002- 3 2.77 9 2.77 4 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79
27 2.79
13 0.658 0.161 0.002- 9 2.77 14 2.77 6 2.77 7 2.77 11 2.77 15 2.77 29 2.79 30 2.79
31 2.79
14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.79 25 2.79
27 2.79
15 0.408 0.161 0.002- 2 2.77 16 2.77 11 2.77 8 2.77 14 2.77 13 2.77 22 2.79 31 2.79
21 2.79
16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 10 2.77 12 2.77 14 2.77 20 2.78 22 2.79
27 2.79
17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.77 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77
28 2.77 10 2.79 11 2.79 1 2.79
18 0.741 0.494 0.081- 36 2.75 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 19 2.77 20 2.77
25 2.77 7 2.79 5 2.79 1 2.79
19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 41 2.77 21 2.77 17 2.77 25 2.77 26 2.77
18 2.77 3 2.78 2 2.79 1 2.79
20 0.991 0.494 0.081- 36 2.76 35 2.76 28 2.77 27 2.77 34 2.77 22 2.77 17 2.77 24 2.77
18 2.77 16 2.78 10 2.79 5 2.79
21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 30 2.77 22 2.77 17 2.77
31 2.77 11 2.79 15 2.79 2 2.79
22 0.241 0.244 0.081- 35 2.76 39 2.76 31 2.77 33 2.77 27 2.77 20 2.77 21 2.77 24 2.77
23 2.77 15 2.79 16 2.79 8 2.79
23 0.241 0.994 0.081- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77
26 2.78 4 2.78 2 2.79 8 2.79
24 0.991 0.244 0.081- 35 2.76 46 2.76 44 2.76 23 2.77 18 2.77 22 2.77 29 2.77 20 2.77
32 2.77 8 2.79 6 2.79 5 2.79
25 0.491 0.494 0.081- 41 2.76 42 2.76 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.77
43 2.78 14 2.79 3 2.79 7 2.79
26 0.241 0.744 0.081- 45 2.76 27 2.77 28 2.77 25 2.77 47 2.77 32 2.77 19 2.77 23 2.78
43 2.78 12 2.79 3 2.79 4 2.79
27 0.241 0.494 0.081- 34 2.76 26 2.77 28 2.77 20 2.77 25 2.77 22 2.77 33 2.77 31 2.77
43 2.77 16 2.79 14 2.79 12 2.79
28 0.991 0.744 0.081- 40 2.76 27 2.77 26 2.77 20 2.77 47 2.77 32 2.77 34 2.77 17 2.77
30 2.77 12 2.79 10 2.79 9 2.79
29 0.741 0.244 0.081- 44 2.76 48 2.76 42 2.76 18 2.77 31 2.77 30 2.77 24 2.77 25 2.77
32 2.78 13 2.79 7 2.79 6 2.79
30 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77
28 2.77 11 2.79 9 2.79 13 2.79
31 0.491 0.244 0.081- 42 2.76 37 2.76 33 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77
30 2.77 15 2.79 14 2.79 13 2.79
32 0.991 0.994 0.081- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 24 2.77 29 2.78
47 2.78 9 2.79 4 2.79 6 2.79
33 0.325 0.327 0.159- 42 2.77 31 2.77 43 2.77 22 2.77 37 2.77 27 2.77 34 2.77 39 2.78
35 2.78 51 2.79 49 2.80 50 2.80
34 0.075 0.577 0.159- 47 2.76 43 2.76 27 2.76 20 2.77 28 2.77 33 2.77 35 2.77 40 2.77
36 2.78 55 2.79 51 2.80 53 2.81
35 0.075 0.327 0.158- 24 2.76 22 2.76 20 2.76 36 2.77 39 2.77 44 2.77 34 2.77 46 2.77
33 2.78 51 2.78 58 2.81 57 2.81
36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.77 35 2.77 44 2.77 41 2.77 38 2.77 34 2.78
40 2.78 55 2.78 64 2.81 58 2.81
37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.76 40 2.77 33 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 40 2.77 41 2.77 36 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 23 2.76 21 2.76 22 2.76 35 2.77 45 2.77 46 2.77 38 2.77 37 2.78
33 2.78 50 2.80 57 2.80 61 2.81
40 0.825 0.827 0.158- 17 2.76 28 2.76 30 2.76 37 2.77 38 2.77 47 2.77 34 2.77 48 2.78
36 2.78 54 2.79 55 2.79 56 2.80
41 0.575 0.576 0.158- 25 2.76 18 2.76 42 2.76 44 2.77 19 2.77 36 2.77 38 2.77 45 2.78
43 2.78 62 2.80 64 2.80 60 2.83
42 0.575 0.327 0.158- 41 2.76 31 2.76 25 2.76 29 2.76 33 2.77 44 2.77 43 2.77 37 2.77
48 2.77 49 2.80 52 2.82 60 2.82
43 0.324 0.577 0.159- 47 2.76 34 2.76 33 2.77 45 2.77 27 2.77 42 2.77 41 2.78 26 2.78
25 2.78 62 2.80 49 2.81 53 2.82
44 0.825 0.326 0.158- 29 2.76 24 2.76 48 2.76 46 2.77 18 2.77 36 2.77 41 2.77 42 2.77
35 2.77 58 2.80 59 2.81 60 2.82
45 0.325 0.827 0.158- 26 2.76 19 2.76 23 2.77 47 2.77 38 2.77 39 2.77 43 2.77 46 2.77
41 2.78 63 2.80 61 2.80 62 2.81
46 0.074 0.077 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 45 2.77 39 2.77 35 2.77
47 2.78 57 2.80 63 2.80 59 2.80
47 0.075 0.825 0.159- 43 2.76 34 2.76 26 2.77 28 2.77 45 2.77 40 2.77 46 2.78 48 2.78
32 2.78 54 2.79 63 2.79 53 2.82
48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 44 2.76 46 2.77 37 2.77 42 2.77 40 2.78
47 2.78 54 2.80 59 2.81 52 2.81
49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.77 62 2.79 42 2.80 53 2.80 51 2.80 33 2.80
43 2.81
50 0.409 0.158 0.238- 56 2.76 61 2.76 51 2.77 57 2.77 52 2.77 49 2.77 39 2.80 37 2.80
33 2.80
51 0.158 0.407 0.237- 57 2.75 58 2.76 50 2.77 35 2.78 33 2.79 53 2.79 55 2.80 49 2.80
34 2.80
52 0.659 0.159 0.238- 54 2.75 49 2.75 56 2.77 59 2.77 60 2.77 50 2.77 37 2.80 48 2.81
42 2.82
53 0.157 0.659 0.239- 68 2.53 67 2.78 54 2.79 55 2.79 51 2.79 63 2.79 49 2.80 62 2.81
34 2.81 43 2.82 47 2.82
54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 53 2.79 55 2.79 47 2.79 40 2.79 63 2.79
48 2.80
55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.78 53 2.79 54 2.79 40 2.79 34 2.79
51 2.80
56 0.658 0.909 0.238- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80
37 2.81
57 0.158 0.159 0.238- 51 2.75 63 2.75 59 2.77 61 2.77 50 2.77 58 2.77 39 2.80 46 2.80
35 2.81
58 0.908 0.409 0.238- 60 2.76 51 2.76 59 2.77 55 2.77 64 2.77 57 2.77 44 2.80 35 2.81
36 2.81
59 0.909 0.159 0.238- 54 2.76 58 2.77 60 2.77 63 2.77 57 2.77 52 2.77 46 2.80 48 2.81
44 2.81
60 0.659 0.409 0.238- 65 2.52 58 2.76 49 2.76 59 2.77 62 2.77 64 2.77 52 2.77 44 2.82
42 2.82 41 2.83
61 0.409 0.909 0.238- 62 2.76 63 2.76 50 2.76 56 2.77 57 2.77 64 2.77 45 2.80 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.25 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 41 2.80 43 2.80
53 2.81 45 2.81
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 62 2.78 53 2.79 47 2.79 54 2.79 45 2.80
46 2.80
64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.81
38 2.81
65 0.624 0.338 0.318- 71 1.01 66 2.41 60 2.52
66 0.462 0.583 0.311- 69 1.07 62 2.25 65 2.41
67 0.246 0.536 0.325- 70 1.06 72 1.42 68 1.54 53 2.78
68 0.147 0.695 0.325- 70 0.97 67 1.54 53 2.53
69 0.460 0.588 0.348- 66 1.07
70 0.145 0.614 0.314- 68 0.97 67 1.06
71 0.633 0.343 0.352- 65 1.01
72 0.365 0.440 0.351- 67 1.42
73 0.476 0.454 0.372-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.657880630 0.660745140 0.002345120
0.407872890 0.910795300 0.002343870
0.407928790 0.660756300 0.002398730
0.157889250 0.910813360 0.002396720
0.907846520 0.410713370 0.002342710
0.907859260 0.160820530 0.002326130
0.657972570 0.410726880 0.002348950
0.157848600 0.160755020 0.002320410
0.907846840 0.910808550 0.002393630
0.907828880 0.660748130 0.002387060
0.657846350 0.910749540 0.002384890
0.157890010 0.660770780 0.002358730
0.657921360 0.160755800 0.002346050
0.407948340 0.410720610 0.002402290
0.407868540 0.160732770 0.002390640
0.157870440 0.410686710 0.002388650
0.741215560 0.744062620 0.080876510
0.741253940 0.493992560 0.080874640
0.491116720 0.744207910 0.080849990
0.991413520 0.494111240 0.080884740
0.491213310 0.994016700 0.080898520
0.241349250 0.244104670 0.080903370
0.241290510 0.994036930 0.080820680
0.991309400 0.244004820 0.080829530
0.490893730 0.494167670 0.080980500
0.241165630 0.743771370 0.081024600
0.241142180 0.494141720 0.081044410
0.991499750 0.743793500 0.080988700
0.741164370 0.244073740 0.080889900
0.741209230 0.993944970 0.080876220
0.491053030 0.244101190 0.080915170
0.991418570 0.993693020 0.080950570
0.325137940 0.326896560 0.158776420
0.075056240 0.576756700 0.158767810
0.074767840 0.326730670 0.158241280
0.824851940 0.576163240 0.158207700
0.574931600 0.076858400 0.158350990
0.574756520 0.826399720 0.158353710
0.324621830 0.076710010 0.158289850
0.824566750 0.826835190 0.158323780
0.574900700 0.576230540 0.158366680
0.574540370 0.327166370 0.158497990
0.324203870 0.576908040 0.159156080
0.824765630 0.326434410 0.158427920
0.324721200 0.826666680 0.158331930
0.074441670 0.076702250 0.158234020
0.075429020 0.825482250 0.159039460
0.824753180 0.077058650 0.158192330
0.410711650 0.407288510 0.238153540
0.408854090 0.158015310 0.237530040
0.158287380 0.406888990 0.237233180
0.658692830 0.158654330 0.237804150
0.157370340 0.659113750 0.238891440
0.906511040 0.910879780 0.237291500
0.905825540 0.659598190 0.237042180
0.657798880 0.909255790 0.237590780
0.158480710 0.158588280 0.237512320
0.908134940 0.408696480 0.237547380
0.908602340 0.159046260 0.237709730
0.659212530 0.408518860 0.238403650
0.408561260 0.908872610 0.237606620
0.410196250 0.659461270 0.237767180
0.158864890 0.910182040 0.237528110
0.658444220 0.658933300 0.237704170
0.624362470 0.337894120 0.317594960
0.461573300 0.583485900 0.310933900
0.246384900 0.536099550 0.324768130
0.147268420 0.695229590 0.325000470
0.460117580 0.587918070 0.347673830
0.145180320 0.613891270 0.313957720
0.633299400 0.343422310 0.352098530
0.364766800 0.440135990 0.350554550
0.476387840 0.453925750 0.371842740
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)
0.65788063 0.66074514 0.00234512
0.40787289 0.91079530 0.00234387
0.40792879 0.66075630 0.00239873
0.15788925 0.91081336 0.00239672
0.90784652 0.41071337 0.00234271
0.90785926 0.16082053 0.00232613
0.65797257 0.41072688 0.00234895
0.15784860 0.16075502 0.00232041
0.90784684 0.91080855 0.00239363
0.90782888 0.66074813 0.00238706
0.65784635 0.91074954 0.00238489
0.15789001 0.66077078 0.00235873
0.65792136 0.16075580 0.00234605
0.40794834 0.41072061 0.00240229
0.40786854 0.16073277 0.00239064
0.15787044 0.41068671 0.00238865
0.74121556 0.74406262 0.08087651
0.74125394 0.49399256 0.08087464
0.49111672 0.74420791 0.08084999
0.99141352 0.49411124 0.08088474
0.49121331 0.99401670 0.08089852
0.24134925 0.24410467 0.08090337
0.24129051 0.99403693 0.08082068
0.99130940 0.24400482 0.08082953
0.49089373 0.49416767 0.08098050
0.24116563 0.74377137 0.08102460
0.24114218 0.49414172 0.08104441
0.99149975 0.74379350 0.08098870
0.74116437 0.24407374 0.08088990
0.74120923 0.99394497 0.08087622
0.49105303 0.24410119 0.08091517
0.99141857 0.99369302 0.08095057
0.32513794 0.32689656 0.15877642
0.07505624 0.57675670 0.15876781
0.07476784 0.32673067 0.15824128
0.82485194 0.57616324 0.15820770
0.57493160 0.07685840 0.15835099
0.57475652 0.82639972 0.15835371
0.32462183 0.07671001 0.15828985
0.82456675 0.82683519 0.15832378
0.57490070 0.57623054 0.15836668
0.57454037 0.32716637 0.15849799
0.32420387 0.57690804 0.15915608
0.82476563 0.32643441 0.15842792
0.32472120 0.82666668 0.15833193
0.07444167 0.07670225 0.15823402
0.07542902 0.82548225 0.15903946
0.82475318 0.07705865 0.15819233
0.41071165 0.40728851 0.23815354
0.40885409 0.15801531 0.23753004
0.15828738 0.40688899 0.23723318
0.65869283 0.15865433 0.23780415
0.15737034 0.65911375 0.23889144
0.90651104 0.91087978 0.23729150
0.90582554 0.65959819 0.23704218
0.65779888 0.90925579 0.23759078
0.15848071 0.15858828 0.23751232
0.90813494 0.40869648 0.23754738
0.90860234 0.15904626 0.23770973
0.65921253 0.40851886 0.23840365
0.40856126 0.90887261 0.23760662
0.41019625 0.65946127 0.23776718
0.15886489 0.91018204 0.23752811
0.65844422 0.65893330 0.23770417
0.62436247 0.33789412 0.31759496
0.46157330 0.58348590 0.31093390
0.24638490 0.53609955 0.32476813
0.14726842 0.69522959 0.32500047
0.46011758 0.58791807 0.34767383
0.14518032 0.61389127 0.31395772
0.63329940 0.34342231 0.35209853
0.36476680 0.44013599 0.35055455
0.47638784 0.45392575 0.37184274
position of ions in cartesian coordinates (Angst):
10.95666242 6.34416822 0.06813140
9.57099223 8.74503382 0.06809508
8.18553364 6.34427537 0.06968890
6.79954914 8.74520722 0.06963050
12.34197056 3.94347919 0.06806138
10.95684369 1.54412410 0.06757969
9.57171837 3.94360890 0.06824267
2.64118858 1.54349510 0.06741351
15.11422605 8.74516104 0.06954073
13.72782984 6.34419692 0.06934985
12.34216891 8.74459445 0.06928681
5.41345937 6.34441440 0.06852680
8.18544877 1.54350259 0.06815841
6.79969038 3.94354870 0.06979232
5.41301090 1.54328147 0.06945386
4.02691420 3.94322321 0.06939605
12.34245449 7.14414399 2.34965779
10.95662947 4.74308732 2.34960346
9.57043948 7.14553900 2.34888732
13.73078121 4.74422683 2.34989689
10.95631255 9.54408708 2.35029724
4.02899630 2.34377976 2.35043814
8.18555602 9.54428132 2.34803580
12.34317475 2.34282105 2.34829291
8.18188198 4.74476865 2.35267895
6.79683721 7.14134755 2.35396016
5.41276808 4.74451949 2.35453569
15.11583801 7.14156003 2.35291718
9.57022428 2.34348279 2.35004680
13.72759428 9.54339836 2.34964937
6.79741744 2.34374635 2.35078096
16.50024313 9.54097925 2.35180941
5.41690558 3.13870907 4.61283817
4.02936204 5.53775019 4.61258803
2.64015813 3.13711627 4.59729106
12.33898094 5.53205206 4.59631548
6.80026881 0.73795869 4.60047840
10.95337151 7.93470662 4.60055743
4.02428723 0.73653392 4.59870214
13.72540615 7.93888780 4.59968789
9.56817003 5.53269825 4.60093424
8.18350065 3.14129966 4.60474911
6.79247544 5.53920329 4.62386821
10.95366509 3.13427172 4.60271341
8.18273521 7.93726985 4.59992466
1.25052221 0.73645941 4.59708014
5.41229233 7.92589750 4.62048012
9.57112535 0.73988140 4.59586895
6.81130125 3.91059527 6.91893507
5.40887349 1.51718968 6.90082089
4.01048431 3.90675927 6.89219639
8.18235258 1.52332525 6.90878444
5.39851218 6.32850437 6.94037284
15.09981103 8.74584495 6.89389072
13.69924438 6.33315573 6.88664738
12.33336209 8.73025216 6.90258553
2.63618551 1.52269107 6.90030608
12.33398772 3.92411395 6.90132465
10.95524657 1.52708838 6.90604131
9.57322563 3.92240852 6.92620136
9.56796579 8.72657304 6.90304572
8.20349381 6.33184109 6.90771038
6.80686627 8.73914558 6.90076481
10.95286704 6.32677177 6.90587978
8.79534194 3.24430254 9.22690003
8.35194038 5.60236085 9.03338016
5.70348466 5.14737910 9.43529793
5.48671952 6.67527190 9.44204797
8.36037046 5.64491648 10.10076379
5.01267417 5.89429910 9.12122943
8.92507001 3.29738166 10.22931201
6.48400369 4.22598153 10.18445566
7.79797764 4.35838441 10.80292895
--------------------------------------------------------------------------------------------------------
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 4533 (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) : 0.4239219E+04 (-0.2539764E+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 263,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14254.537051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008341 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64404221
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -408272.33795458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.06445261
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00206467
eigenvalues EBANDS = 2477.91238097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.21913695 eV
energy without entropy = 4239.22120163 energy(sigma->0) = 4239.21982518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4342394E+04 (-0.3939846E+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 263,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14254.537051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008341 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64404221
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -408272.33795458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.06445261
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00277789
eigenvalues EBANDS = -1864.48116443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.17512166 eV
energy without entropy = -103.17234377 energy(sigma->0) = -103.17419570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3232248E+03 (-0.3027173E+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 263,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14254.537051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008341 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64404221
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -408272.33795458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.06445261
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00976383
eigenvalues EBANDS = -2187.71852128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.39993679 eV
energy without entropy = -426.40970062 energy(sigma->0) = -426.40319140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.8550269E+01 (-0.8444515E+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 263,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14254.537051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008341 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64404221
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -408272.33795458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.06445261
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01505838
eigenvalues EBANDS = -2196.27408465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.95020561 eV
energy without entropy = -434.96526399 energy(sigma->0) = -434.95522507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11376
total energy-change (2. order) :-0.3116454E+00 (-0.3105082E+00)
number of electron 674.0000008 magnetization 69.7963748
augmentation part 188.6657201 magnetization 54.5407232
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14254.537051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10058E+02 rms(broyden)= 0.10057E+02
rms(prec ) = 0.10124E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64404221
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -408272.33795458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.06445261
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01527196
eigenvalues EBANDS = -2196.58594366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.26185103 eV
energy without entropy = -435.27712300 energy(sigma->0) = -435.26694169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9718
total energy-change (2. order) : 0.5573969E+02 (-0.1130777E+02)
number of electron 674.0000008 magnetization 66.4374287
augmentation part 198.5380649 magnetization 48.3974301
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.109385 electrons x Angstroem
Tr[quadrupol] -14246.018795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000350 eV
added-field ion interaction 5.101312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68332E+01 rms(broyden)= 0.68330E+01
rms(prec ) = 0.70527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0589
1.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.75334525
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407542.11089328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.10771305
PAW double counting = 52166.29832990 -50457.81174170
entropy T*S EENTRO = 0.00214311
eigenvalues EBANDS = -2792.84741181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.52215876 eV
energy without entropy = -379.52430188 energy(sigma->0) = -379.52287313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) :-0.1632228E+03 (-0.1973942E+02)
number of electron 674.0000008 magnetization 63.8695723
augmentation part 192.7367234 magnetization 49.9464038
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.789556 electrons x Angstroem
Tr[quadrupol] -14262.972333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.227653 eV
added-field ion interaction -105.125095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98039E+01 rms(broyden)= 0.98037E+01
rms(prec ) = 0.11649E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8555
1.3846 0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.29963510
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -408320.55414472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.30866254
PAW double counting = 57380.17436785 -55717.48470483
entropy T*S EENTRO = 0.00066883
eigenvalues EBANDS = -2008.57583611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -542.74499463 eV
energy without entropy = -542.74566346 energy(sigma->0) = -542.74521757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10218
total energy-change (2. order) : 0.5986391E+02 (-0.9378966E+01)
number of electron 674.0000008 magnetization 62.3696790
augmentation part 198.5091962 magnetization 48.3269171
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 2.774221 electrons x Angstroem
Tr[quadrupol] -14264.462540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.225157 eV
added-field ion interaction 112.824411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78177E+01 rms(broyden)= 0.78168E+01
rms(prec ) = 0.98450E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7755
1.6521 0.4643 0.2103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1466.25163693
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407878.51287862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.84136743
PAW double counting = 60278.17406096 -58647.71154936
entropy T*S EENTRO = -0.00865419
eigenvalues EBANDS = -2580.00142078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -482.88108092 eV
energy without entropy = -482.87242672 energy(sigma->0) = -482.87819619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) : 0.6189623E+02 (-0.4357084E+01)
number of electron 674.0000009 magnetization 60.1536608
augmentation part 201.1931272 magnetization 50.3393897
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.702156 electrons x Angstroem
Tr[quadrupol] -14249.755659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.084762 eV
added-field ion interaction -53.988977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56849E+01 rms(broyden)= 0.56841E+01
rms(prec ) = 0.78781E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7935
2.0026 0.7199 0.3182 0.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.57864365
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407623.98138422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.69869579
PAW double counting = 61409.91876297 -59791.70063954
entropy T*S EENTRO = 0.01493684
eigenvalues EBANDS = -2594.60022733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.98485513 eV
energy without entropy = -420.99979197 energy(sigma->0) = -420.98983407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10458
total energy-change (2. order) : 0.1205207E+02 (-0.4703028E+01)
number of electron 674.0000008 magnetization 57.9225529
augmentation part 200.6057667 magnetization 41.5642176
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.289756 electrons x Angstroem
Tr[quadrupol] -14263.487413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.048665 eV
added-field ion interaction 40.908460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50556E+01 rms(broyden)= 0.50553E+01
rms(prec ) = 0.62558E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7549
2.2341 0.8102 0.3490 0.2683 0.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.51217791
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407881.73504786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.92749533
PAW double counting = 62239.45367630 -60626.59354763
entropy T*S EENTRO = 0.00126331
eigenvalues EBANDS = -2414.58515711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.93278304 eV
energy without entropy = -408.93404635 energy(sigma->0) = -408.93320414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9617
total energy-change (2. order) : 0.2729679E+02 (-0.8825023E+00)
number of electron 674.0000008 magnetization 57.0399975
augmentation part 200.7688235 magnetization 42.5973457
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.197722 electrons x Angstroem
Tr[quadrupol] -14262.342789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001144 eV
added-field ion interaction 2.731783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32833E+01 rms(broyden)= 0.32832E+01
rms(prec ) = 0.37848E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7012
1.9748 0.7833 0.7833 0.2745 0.2745 0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.38302238
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407939.66373549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.98884408
PAW double counting = 62832.09725239 -61222.87732717
entropy T*S EENTRO = 0.00279856
eigenvalues EBANDS = -2289.65320705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.63599559 eV
energy without entropy = -381.63879415 energy(sigma->0) = -381.63692844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) : 0.5501174E+01 (-0.5519183E+00)
number of electron 674.0000008 magnetization 55.9227719
augmentation part 200.9522821 magnetization 40.6153446
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.259549 electrons x Angstroem
Tr[quadrupol] -14259.639935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001971 eV
added-field ion interaction -2.609182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26031E+01 rms(broyden)= 0.26030E+01
rms(prec ) = 0.32433E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6638
1.8630 0.8834 0.8834 0.3599 0.2707 0.2707 0.1156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.04123022
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407889.26873723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10185278
PAW double counting = 62256.74729003 -60639.21562748
entropy T*S EENTRO = 0.00040169
eigenvalues EBANDS = -2339.62758800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.13482128 eV
energy without entropy = -376.13522296 energy(sigma->0) = -376.13495517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) : 0.1425618E+01 (-0.3519511E+00)
number of electron 674.0000009 magnetization 54.6132032
augmentation part 200.8474230 magnetization 38.8117489
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.111392 electrons x Angstroem
Tr[quadrupol] -14258.608406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000363 eV
added-field ion interaction -0.455092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15970E+01 rms(broyden)= 0.15969E+01
rms(prec ) = 0.17970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6498
1.9581 0.8912 0.8912 0.5990 0.2704 0.2704 0.1158 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.19692786
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407863.44104109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.05936576
PAW double counting = 62098.75597580 -60478.05168052
entropy T*S EENTRO = -0.00339972
eigenvalues EBANDS = -2367.31170857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.70920377 eV
energy without entropy = -374.70580405 energy(sigma->0) = -374.70807053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10247
total energy-change (2. order) :-0.2288089E+01 (-0.1542823E+00)
number of electron 674.0000009 magnetization 53.3033827
augmentation part 200.8224205 magnetization 37.4793127
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.200996 electrons x Angstroem
Tr[quadrupol] -14258.483848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001182 eV
added-field ion interaction 0.821170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12424E+01 rms(broyden)= 0.12423E+01
rms(prec ) = 0.13505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6141
1.9847 0.9026 0.9026 0.5492 0.1158 0.2976 0.2976 0.2386 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47237093
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407863.97923710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.35276234
PAW double counting = 62254.15138067 -60634.63557632
entropy T*S EENTRO = -0.01265636
eigenvalues EBANDS = -2366.43269349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.99729262 eV
energy without entropy = -376.98463626 energy(sigma->0) = -376.99307383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10338
total energy-change (2. order) :-0.4888273E+01 (-0.1026407E+00)
number of electron 674.0000009 magnetization 50.9385607
augmentation part 200.7967123 magnetization 34.8049354
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.298846 electrons x Angstroem
Tr[quadrupol] -14258.914446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002613 eV
added-field ion interaction 2.112579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12251E+01 rms(broyden)= 0.12250E+01
rms(prec ) = 0.14357E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6555
2.0096 0.9417 0.9417 0.6521 0.6521 0.4921 0.2725 0.2725 0.1158 0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.76234938
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407876.15826573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.01260276
PAW double counting = 62305.83727741 -60686.69078106
entropy T*S EENTRO = -0.00796185
eigenvalues EBANDS = -2356.72714329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.88556569 eV
energy without entropy = -381.87760384 energy(sigma->0) = -381.88291174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11454
total energy-change (2. order) :-0.5669326E+01 (-0.2564249E+00)
number of electron 674.0000009 magnetization 47.5144012
augmentation part 200.5171561 magnetization 32.4215673
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.159356 electrons x Angstroem
Tr[quadrupol] -14259.932281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000743 eV
added-field ion interaction 1.601968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11099E+01 rms(broyden)= 0.11099E+01
rms(prec ) = 0.11754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7311
2.1464 1.3211 1.3211 1.0067 0.5685 0.5685 0.2754 0.2754 0.1158 0.2378
0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.25360806
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407911.98953197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.49515489
PAW double counting = 62318.18361310 -60698.76864222
entropy T*S EENTRO = -0.00209036
eigenvalues EBANDS = -2322.81335971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.55489151 eV
energy without entropy = -387.55280115 energy(sigma->0) = -387.55419472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11370
total energy-change (2. order) :-0.5734382E+01 (-0.2178560E+00)
number of electron 674.0000009 magnetization 45.8873383
augmentation part 200.3075353 magnetization 31.3753528
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.052164 electrons x Angstroem
Tr[quadrupol] -14260.960633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction 0.213118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97569E+00 rms(broyden)= 0.97566E+00
rms(prec ) = 0.10436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7146
2.2092 1.3581 1.3581 1.0771 0.5015 0.5015 0.4578 0.1158 0.2725 0.2725
0.2028 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86542149
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407949.30949389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.84258825
PAW double counting = 62330.93102211 -60711.39908555
entropy T*S EENTRO = -0.00523087
eigenvalues EBANDS = -2286.30085127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.28927302 eV
energy without entropy = -393.28404215 energy(sigma->0) = -393.28752940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) :-0.9587643E+00 (-0.4484459E-01)
number of electron 674.0000009 magnetization 43.6660028
augmentation part 200.2565001 magnetization 29.4457122
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.107575 electrons x Angstroem
Tr[quadrupol] -14261.004204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000339 eV
added-field ion interaction 0.118533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81812E+00 rms(broyden)= 0.81811E+00
rms(prec ) = 0.86248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7184
2.2165 1.5677 1.1638 1.1638 0.6272 0.6272 0.5612 0.1158 0.2731 0.2731
0.3166 0.2294 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77057809
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407951.40533495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.60121431
PAW double counting = 62285.27140390 -60665.14816482
entropy T*S EENTRO = -0.00350407
eigenvalues EBANDS = -2285.42058644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.24803728 eV
energy without entropy = -394.24453320 energy(sigma->0) = -394.24686925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11039
total energy-change (2. order) :-0.2809139E+01 (-0.6935917E-01)
number of electron 674.0000009 magnetization 41.3375786
augmentation part 200.2237617 magnetization 27.6856900
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.149518 electrons x Angstroem
Tr[quadrupol] -14260.929865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000654 eV
added-field ion interaction 1.056960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71168E+00 rms(broyden)= 0.71167E+00
rms(prec ) = 0.78159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7258
2.1897 2.1897 0.9755 0.9755 0.7743 0.7743 0.5222 0.4185 0.1158 0.2752
0.2752 0.2029 0.2364 0.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.70868888
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407949.57734817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.93423246
PAW double counting = 62178.58657824 -60557.12361141
entropy T*S EENTRO = 0.00042375
eigenvalues EBANDS = -2290.67249710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.05717664 eV
energy without entropy = -397.05760039 energy(sigma->0) = -397.05731789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11413
total energy-change (2. order) :-0.2905123E+01 (-0.6486512E-01)
number of electron 674.0000009 magnetization 40.3403402
augmentation part 200.1970943 magnetization 27.5153986
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.139494 electrons x Angstroem
Tr[quadrupol] -14260.951124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000569 eV
added-field ion interaction 2.234697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63479E+00 rms(broyden)= 0.63478E+00
rms(prec ) = 0.70198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6990
2.2140 2.2140 0.9523 0.9523 0.8292 0.8292 0.4640 0.4640 0.1158 0.2787
0.2787 0.2518 0.2518 0.2039 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88651131
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407948.43429694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.96114497
PAW double counting = 62080.88989025 -60458.15953529
entropy T*S EENTRO = -0.01158662
eigenvalues EBANDS = -2295.18078367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.96229928 eV
energy without entropy = -399.95071266 energy(sigma->0) = -399.95843708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10548
total energy-change (2. order) :-0.1120873E+01 (-0.1355578E-01)
number of electron 674.0000009 magnetization 39.0004349
augmentation part 200.1826080 magnetization 26.6369744
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.174933 electrons x Angstroem
Tr[quadrupol] -14260.755337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000895 eV
added-field ion interaction -3.982729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61988E+00 rms(broyden)= 0.61988E+00
rms(prec ) = 0.68652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7086
2.2429 2.2429 0.9078 0.9078 0.9383 0.9383 0.4881 0.4881 0.5129 0.1158
0.3499 0.2734 0.2734 0.2390 0.2034 0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.66875850
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407949.38942618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.13135667
PAW double counting = 62066.42116963 -60443.45319817
entropy T*S EENTRO = -0.01706580
eigenvalues EBANDS = -2288.53112352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.08317216 eV
energy without entropy = -401.06610636 energy(sigma->0) = -401.07748356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.9534951E+00 (-0.1641288E-01)
number of electron 674.0000009 magnetization 33.8448732
augmentation part 200.1625901 magnetization 22.0949283
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.186216 electrons x Angstroem
Tr[quadrupol] -14260.819592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001014 eV
added-field ion interaction -7.573175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58890E+00 rms(broyden)= 0.58890E+00
rms(prec ) = 0.64251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7914
2.9355 2.1688 1.3421 1.3421 0.8853 0.8853 0.6234 0.6234 0.6302 0.4099
0.1158 0.2746 0.2746 0.2864 0.2441 0.2030 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.07819393
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407952.46742698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.42130562
PAW double counting = 62063.47233706 -60440.46969548
entropy T*S EENTRO = -0.02197779
eigenvalues EBANDS = -2282.13576030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.03666722 eV
energy without entropy = -402.01468943 energy(sigma->0) = -402.02934129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13833
total energy-change (2. order) :-0.3296024E+01 (-0.1507313E+00)
number of electron 674.0000009 magnetization 28.2643026
augmentation part 200.1096461 magnetization 18.4002009
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.165405 electrons x Angstroem
Tr[quadrupol] -14261.427872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000800 eV
added-field ion interaction -7.220357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50911E+00 rms(broyden)= 0.50909E+00
rms(prec ) = 0.53549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8979
4.8511 2.1230 1.4811 1.4811 0.8174 0.8174 0.7646 0.6786 0.6786 0.5466
0.1158 0.2743 0.2743 0.3353 0.2712 0.2407 0.2034 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.43122565
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407959.16250116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.93298056
PAW double counting = 62025.42585201 -60402.26907203
entropy T*S EENTRO = -0.01348061
eigenvalues EBANDS = -2276.76405258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.33269145 eV
energy without entropy = -405.31921084 energy(sigma->0) = -405.32819791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14114
total energy-change (2. order) :-0.3654103E+01 (-0.1473585E+00)
number of electron 674.0000009 magnetization 23.3018778
augmentation part 200.0259550 magnetization 15.3889366
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.204997 electrons x Angstroem
Tr[quadrupol] -14261.660392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001229 eV
added-field ion interaction -9.560243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56057E+00 rms(broyden)= 0.56055E+00
rms(prec ) = 0.61572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9954
6.9395 2.1510 1.5793 1.5793 0.8666 0.8666 0.7464 0.6540 0.6540 0.5964
0.4165 0.1158 0.2745 0.2745 0.3060 0.2450 0.2370 0.2033 0.2073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.09091031
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407955.80928570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.03293812
PAW double counting = 61949.60032587 -60326.10361130
entropy T*S EENTRO = -0.02271787
eigenvalues EBANDS = -2278.86171016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.98679403 eV
energy without entropy = -408.96407616 energy(sigma->0) = -408.97922141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13574
total energy-change (2. order) :-0.2271582E+01 (-0.9005412E-01)
number of electron 674.0000009 magnetization 20.9763083
augmentation part 199.9740926 magnetization 15.2854408
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.227617 electrons x Angstroem
Tr[quadrupol] -14261.857713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001516 eV
added-field ion interaction -8.577797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61872E+00 rms(broyden)= 0.61870E+00
rms(prec ) = 0.67666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9817
7.4469 2.1549 1.6175 1.6175 0.8780 0.8780 0.6613 0.6613 0.6337 0.6337
0.4373 0.1158 0.2746 0.2746 0.3072 0.2453 0.2400 0.2032 0.2068 0.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.07307036
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407944.76976907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.07537209
PAW double counting = 61880.30390411 -60256.61815405
entropy T*S EENTRO = -0.02612604
eigenvalues EBANDS = -2291.38302968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25837556 eV
energy without entropy = -411.23224952 energy(sigma->0) = -411.24966688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11403
total energy-change (2. order) :-0.8336574E+00 (-0.1598640E-01)
number of electron 674.0000009 magnetization 21.0250797
augmentation part 199.9633957 magnetization 16.4354729
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.242608 electrons x Angstroem
Tr[quadrupol] -14261.883461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001722 eV
added-field ion interaction -8.418879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58151E+00 rms(broyden)= 0.58150E+00
rms(prec ) = 0.63346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9402
7.3533 2.1571 1.5939 1.5939 0.8749 0.8749 0.6510 0.6510 0.6815 0.6297
0.4570 0.1158 0.2745 0.2745 0.3123 0.2516 0.2411 0.2032 0.2075 0.1720
0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.23178257
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407937.35695857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.20905641
PAW double counting = 61859.44639223 -60235.88891528
entropy T*S EENTRO = -0.02151347
eigenvalues EBANDS = -2298.79823360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.09203299 eV
energy without entropy = -412.07051952 energy(sigma->0) = -412.08486183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10583
total energy-change (2. order) :-0.3639169E+00 (-0.9513992E-03)
number of electron 674.0000009 magnetization 21.0363977
augmentation part 199.9659439 magnetization 16.4223744
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.239735 electrons x Angstroem
Tr[quadrupol] -14261.913645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001681 eV
added-field ion interaction -7.603920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57920E+00 rms(broyden)= 0.57920E+00
rms(prec ) = 0.63044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9100
7.3673 2.1692 1.5956 1.5956 0.8776 0.8776 0.7284 0.6508 0.6508 0.5153
0.5153 0.2942 0.2746 0.2746 0.3125 0.1158 0.2512 0.2399 0.2032 0.2073
0.1513 0.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.04678208
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407937.57679061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.84486515
PAW double counting = 61859.57674626 -60236.01665724
entropy T*S EENTRO = -0.02183366
eigenvalues EBANDS = -2299.39541856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.45594987 eV
energy without entropy = -412.43411622 energy(sigma->0) = -412.44867199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11422
total energy-change (2. order) :-0.3313044E-01 (-0.2559932E-03)
number of electron 674.0000009 magnetization 21.1071896
augmentation part 199.9650488 magnetization 16.4975316
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.239547 electrons x Angstroem
Tr[quadrupol] -14261.912645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001679 eV
added-field ion interaction -7.597935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58208E+00 rms(broyden)= 0.58208E+00
rms(prec ) = 0.63369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9296
7.4532 2.0518 1.5961 1.5961 0.6853 0.6853 0.8647 0.8647 0.8140 0.6434
0.6434 0.5499 0.5499 0.1158 0.3288 0.2744 0.2744 0.2628 0.2628 0.2422
0.2041 0.2041 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.05276934
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407937.63667318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.81242021
PAW double counting = 61857.12900145 -60233.55977770
entropy T*S EENTRO = -0.02175724
eigenvalues EBANDS = -2299.35141991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.48908031 eV
energy without entropy = -412.46732307 energy(sigma->0) = -412.48182790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14710
total energy-change (2. order) : 0.9964133E-01 (-0.4348638E-02)
number of electron 674.0000009 magnetization 19.5824253
augmentation part 199.9998709 magnetization 14.7001580
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.251802 electrons x Angstroem
Tr[quadrupol] -14261.853429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001855 eV
added-field ion interaction -7.986648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56891E+00 rms(broyden)= 0.56890E+00
rms(prec ) = 0.62689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9546
7.9886 1.9290 1.6507 1.6507 1.0123 1.0123 0.8609 0.8609 0.8636 0.6412
0.6412 0.5506 0.5506 0.1158 0.3176 0.2744 0.2744 0.3023 0.3023 0.2577
0.2413 0.2085 0.2027 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.66388073
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407935.74986210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.93193862
PAW double counting = 61942.87315728 -60319.69716226
entropy T*S EENTRO = -0.02258495
eigenvalues EBANDS = -2300.47516301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.38943898 eV
energy without entropy = -412.36685403 energy(sigma->0) = -412.38191066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16705
total energy-change (2. order) : 0.8597103E+00 (-0.1541040E-01)
number of electron 674.0000009 magnetization 17.7704457
augmentation part 200.0719986 magnetization 13.3205207
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.267964 electrons x Angstroem
Tr[quadrupol] -14261.700146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002101 eV
added-field ion interaction -8.499271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56581E+00 rms(broyden)= 0.56580E+00
rms(prec ) = 0.60800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9574
8.4652 1.9017 1.7261 1.7261 1.1079 1.1079 0.8635 0.8635 0.8352 0.6521
0.6521 0.5192 0.5192 0.3590 0.3590 0.1158 0.2745 0.2745 0.3156 0.2573
0.2413 0.2034 0.2075 0.1941 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.15101181
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407924.14261614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.67471470
PAW double counting = 62088.02793197 -60465.68013912
entropy T*S EENTRO = -0.02007805
eigenvalues EBANDS = -2310.62691052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.52972864 eV
energy without entropy = -411.50965059 energy(sigma->0) = -411.52303596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15148
total energy-change (2. order) : 0.6390875E+00 (-0.6503677E-02)
number of electron 674.0000009 magnetization 16.3882456
augmentation part 200.1146234 magnetization 12.6822560
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.262032 electrons x Angstroem
Tr[quadrupol] -14261.610691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002009 eV
added-field ion interaction -6.747515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57382E+00 rms(broyden)= 0.57382E+00
rms(prec ) = 0.59342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9386
8.6484 1.9000 1.7626 1.7626 1.1389 1.1389 0.8644 0.8644 0.8237 0.6599
0.6599 0.5173 0.5173 0.3606 0.3606 0.3175 0.2745 0.2745 0.1158 0.2572
0.2413 0.2034 0.2074 0.1900 0.1900 0.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.90285971
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407913.36747776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.18163521
PAW double counting = 62146.75969992 -60524.79265600
entropy T*S EENTRO = -0.01354030
eigenvalues EBANDS = -2322.64751859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.89064110 eV
energy without entropy = -410.87710080 energy(sigma->0) = -410.88612767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12938
total energy-change (2. order) : 0.1053678E+00 (-0.2184020E-02)
number of electron 674.0000009 magnetization 13.4577537
augmentation part 200.1389331 magnetization 10.2730895
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.258644 electrons x Angstroem
Tr[quadrupol] -14261.544259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001957 eV
added-field ion interaction -5.888571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58179E+00 rms(broyden)= 0.58179E+00
rms(prec ) = 0.59549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9666
9.1573 1.8974 1.8974 1.9149 1.1990 1.1990 0.8625 0.8625 0.8284 0.6649
0.6649 0.5070 0.5070 0.5476 0.5476 0.1158 0.2744 0.2744 0.3177 0.2907
0.2907 0.2585 0.2412 0.2086 0.2027 0.2001 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.76185488
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407905.73713303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.22116762
PAW double counting = 62168.70545929 -60546.87944641
entropy T*S EENTRO = -0.00671254
eigenvalues EBANDS = -2330.93681984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78527332 eV
energy without entropy = -410.77856078 energy(sigma->0) = -410.78303580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14741
total energy-change (2. order) : 0.1015633E+00 (-0.6812684E-02)
number of electron 674.0000009 magnetization 8.1049282
augmentation part 200.1667917 magnetization 5.7501403
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.265031 electrons x Angstroem
Tr[quadrupol] -14261.441815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002055 eV
added-field ion interaction -3.661737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59608E+00 rms(broyden)= 0.59607E+00
rms(prec ) = 0.61670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0966
11.9746 2.2883 2.2883 1.9616 1.0938 1.0938 0.7896 0.7896 0.8786 0.8786
0.8582 0.6583 0.6583 0.5945 0.5945 0.4047 0.4047 0.1158 0.2744 0.2744
0.3107 0.2560 0.2424 0.2424 0.2107 0.2034 0.2034 0.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.98859149
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407890.03491204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29068970
PAW double counting = 62177.70961487 -60555.95123830
entropy T*S EENTRO = 0.00595693
eigenvalues EBANDS = -2348.77876938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.68371004 eV
energy without entropy = -410.68966696 energy(sigma->0) = -410.68569568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16480
total energy-change (2. order) :-0.7260845E+00 (-0.1728912E-01)
number of electron 674.0000009 magnetization 6.1994835
augmentation part 200.1994237 magnetization 4.8004772
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.244988 electrons x Angstroem
Tr[quadrupol] -14260.963255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001756 eV
added-field ion interaction -1.191958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54910E+00 rms(broyden)= 0.54910E+00
rms(prec ) = 0.56636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
14.3852 2.3150 2.3150 1.9669 1.1458 1.1458 0.9293 0.9293 0.8081 0.8081
0.8169 0.6761 0.6761 0.6407 0.6407 0.4806 0.4092 0.1158 0.2744 0.2744
0.3048 0.3048 0.2565 0.2483 0.2426 0.2101 0.2031 0.2031 0.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.45866919
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407863.47857111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.49227470
PAW double counting = 62112.33293356 -60490.48009576
entropy T*S EENTRO = 0.00877450
eigenvalues EBANDS = -2377.83013638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40979458 eV
energy without entropy = -411.41856908 energy(sigma->0) = -411.41271941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16325
total energy-change (2. order) :-0.9679089E+00 (-0.1123816E-01)
number of electron 674.0000009 magnetization 6.0712617
augmentation part 200.1847180 magnetization 5.0643064
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.205317 electrons x Angstroem
Tr[quadrupol] -14260.587050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001233 eV
added-field ion interaction -2.836704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42160E+00 rms(broyden)= 0.42160E+00
rms(prec ) = 0.44094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1811
15.3060 2.2040 2.2040 1.9659 1.3418 1.3418 0.9780 0.9780 0.7722 0.7722
0.7495 0.7495 0.6631 0.6631 0.5797 0.5797 0.4787 0.1158 0.2744 0.2744
0.3251 0.3251 0.2764 0.2614 0.2364 0.2364 0.2109 0.2033 0.2033 0.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.81444591
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407848.19180682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.39695359
PAW double counting = 62010.38194162 -60388.71333128
entropy T*S EENTRO = 0.00579155
eigenvalues EBANDS = -2391.15805480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.37770352 eV
energy without entropy = -412.38349507 energy(sigma->0) = -412.37963404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15401
total energy-change (2. order) :-0.9003692E+00 (-0.6637825E-02)
number of electron 674.0000009 magnetization 6.0715446
augmentation part 200.1555290 magnetization 5.1226948
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.180621 electrons x Angstroem
Tr[quadrupol] -14260.253902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000954 eV
added-field ion interaction -3.573318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30855E+00 rms(broyden)= 0.30855E+00
rms(prec ) = 0.32471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
16.6540 1.9869 1.9869 1.9784 1.6543 1.6543 1.1426 1.1426 0.7731 0.7731
0.7721 0.7721 0.7137 0.7137 0.5931 0.5931 0.5076 0.1158 0.3474 0.3474
0.2744 0.2744 0.3033 0.2593 0.2420 0.2420 0.2105 0.2032 0.2032 0.1618
0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.07811126
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407842.04015331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.41160382
PAW double counting = 61945.07802951 -60323.61097714
entropy T*S EENTRO = 0.00706853
eigenvalues EBANDS = -2396.28811206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.27807267 eV
energy without entropy = -413.28514121 energy(sigma->0) = -413.28042885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16587
total energy-change (2. order) :-0.1811599E+01 (-0.1207453E-01)
number of electron 674.0000009 magnetization 4.9272342
augmentation part 200.1163598 magnetization 3.9665448
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.146723 electrons x Angstroem
Tr[quadrupol] -14259.779925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000630 eV
added-field ion interaction -2.464929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19838E+00 rms(broyden)= 0.19837E+00
rms(prec ) = 0.21002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
19.0088 1.7532 1.7532 1.8970 1.8970 1.8756 1.4411 1.4411 0.7802 0.7802
0.7940 0.7940 0.7206 0.7206 0.6024 0.6024 0.5848 0.4574 0.3742 0.1158
0.2744 0.2744 0.3109 0.2922 0.2561 0.2429 0.2429 0.2104 0.2032 0.2032
0.1618 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.18682406
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407826.77605537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.49089153
PAW double counting = 61838.89031373 -60217.74275428
entropy T*S EENTRO = 0.00660657
eigenvalues EBANDS = -2412.23185494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08967199 eV
energy without entropy = -415.09627856 energy(sigma->0) = -415.09187418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15115
total energy-change (2. order) :-0.6654910E+00 (-0.4838861E-02)
number of electron 674.0000009 magnetization 3.9135695
augmentation part 200.1296211 magnetization 3.1843349
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.107485 electrons x Angstroem
Tr[quadrupol] -14259.118066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000338 eV
added-field ion interaction -0.843653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21549E+00 rms(broyden)= 0.21549E+00
rms(prec ) = 0.22216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3271
20.6251 2.2321 2.2321 1.6341 1.6341 1.5361 1.5361 1.5878 0.7674 0.7674
0.8750 0.8750 0.7071 0.7071 0.6230 0.6230 0.6362 0.5128 0.1158 0.3787
0.2744 0.2744 0.3487 0.3208 0.2836 0.2580 0.2420 0.2420 0.2104 0.2032
0.2032 0.1618 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.80839192
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407801.33079842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.66279496
PAW double counting = 61794.89362666 -60174.11550797
entropy T*S EENTRO = 0.00450065
eigenvalues EBANDS = -2438.76452753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75516302 eV
energy without entropy = -415.75966367 energy(sigma->0) = -415.75666324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13080
total energy-change (2. order) :-0.3465147E+00 (-0.1974109E-02)
number of electron 674.0000009 magnetization 3.2905707
augmentation part 200.1634560 magnetization 2.7292170
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.062329 electrons x Angstroem
Tr[quadrupol] -14258.528603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction -2.534848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17150E+00 rms(broyden)= 0.17149E+00
rms(prec ) = 0.18647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
21.3409 2.5018 2.5018 1.5647 1.5647 1.5401 1.5401 1.5163 0.9301 0.9301
0.7588 0.7588 0.7072 0.7072 0.6423 0.6423 0.6501 0.5753 0.4292 0.3721
0.1158 0.2744 0.2744 0.3207 0.2859 0.2743 0.2524 0.2427 0.2427 0.2104
0.2032 0.2032 0.1618 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.11742122
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407784.42037312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22210637
PAW double counting = 61821.05239242 -60200.47752725
entropy T*S EENTRO = 0.00210127
eigenvalues EBANDS = -2453.68415539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10167777 eV
energy without entropy = -416.10377904 energy(sigma->0) = -416.10237819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12336
total energy-change (2. order) :-0.3057660E+00 (-0.1405074E-02)
number of electron 674.0000009 magnetization 2.6087087
augmentation part 200.1785942 magnetization 2.1478812
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.042802 electrons x Angstroem
Tr[quadrupol] -14258.064480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction -2.379262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13063E+00 rms(broyden)= 0.13063E+00
rms(prec ) = 0.14326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3302
21.8639 2.6235 2.6235 1.5484 1.5484 1.5249 1.5249 1.5231 0.9568 0.9568
0.7578 0.7578 0.7118 0.7118 0.6729 0.6729 0.5974 0.5713 0.4929 0.3788
0.3611 0.1158 0.2744 0.2744 0.3047 0.2975 0.2548 0.2432 0.2432 0.2104
0.2032 0.2032 0.2230 0.1618 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.27306742
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407771.08540340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.88108865
PAW double counting = 61854.75237114 -60234.26583795
entropy T*S EENTRO = 0.00113076
eigenvalues EBANDS = -2467.05021713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40744380 eV
energy without entropy = -416.40857456 energy(sigma->0) = -416.40782072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11951
total energy-change (2. order) :-0.1985530E+00 (-0.1063185E-02)
number of electron 674.0000009 magnetization 1.7750597
augmentation part 200.1901087 magnetization 1.4347808
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.036275 electrons x Angstroem
Tr[quadrupol] -14257.611646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction -2.232875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98415E-01 rms(broyden)= 0.98413E-01
rms(prec ) = 0.10486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
22.5272 2.6448 2.6448 1.5496 1.5496 1.6204 1.5165 1.5165 1.0050 1.0050
0.7600 0.7600 0.7320 0.7320 0.7194 0.7194 0.6373 0.5621 0.5621 0.4319
0.3757 0.1158 0.2744 0.2744 0.3134 0.3020 0.2677 0.2595 0.2416 0.2416
0.2104 0.2032 0.2032 0.1618 0.1670 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.41946980
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407757.79707180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.65027793
PAW double counting = 61878.63773679 -60258.17941385
entropy T*S EENTRO = 0.00012792
eigenvalues EBANDS = -2480.42348028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60599679 eV
energy without entropy = -416.60612472 energy(sigma->0) = -416.60603943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11835
total energy-change (2. order) :-0.1552034E+00 (-0.1030533E-02)
number of electron 674.0000009 magnetization 1.1349444
augmentation part 200.2041360 magnetization 0.9494246
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.035894 electrons x Angstroem
Tr[quadrupol] -14257.143361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction -2.209414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66599E-01 rms(broyden)= 0.66597E-01
rms(prec ) = 0.71901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
23.0916 2.4510 2.4510 2.2168 1.5572 1.5572 1.4625 1.4625 1.0875 1.0875
0.7621 0.7621 0.8161 0.8161 0.7051 0.7051 0.6893 0.5914 0.5914 0.4539
0.3934 0.1158 0.3460 0.2744 0.2744 0.3059 0.2978 0.2590 0.2514 0.2420
0.2420 0.2104 0.2032 0.2032 0.1618 0.1678 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.44293148
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407743.56359614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46120925
PAW double counting = 61892.38632988 -60271.89350888
entropy T*S EENTRO = -0.00085516
eigenvalues EBANDS = -2494.68006734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76120020 eV
energy without entropy = -416.76034504 energy(sigma->0) = -416.76091515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11353
total energy-change (2. order) :-0.1343843E+00 (-0.7297027E-03)
number of electron 674.0000009 magnetization 0.9962871
augmentation part 200.2120000 magnetization 0.9383670
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.031745 electrons x Angstroem
Tr[quadrupol] -14256.824603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.954044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49500E-01 rms(broyden)= 0.49498E-01
rms(prec ) = 0.50690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3454
22.9875 2.9580 2.9580 2.1256 1.5655 1.5655 1.4564 1.4564 1.2916 0.7630
0.7630 0.8805 0.8805 0.8737 0.8737 0.7122 0.7122 0.6103 0.6103 0.5440
0.4420 0.1158 0.3830 0.2744 0.2744 0.3427 0.3130 0.2920 0.2562 0.2496
0.2416 0.2416 0.2104 0.2032 0.2032 0.1618 0.1675 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.69830940
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407733.29229786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31232039
PAW double counting = 61893.59002430 -60272.98210278
entropy T*S EENTRO = -0.00041417
eigenvalues EBANDS = -2505.30778050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89558450 eV
energy without entropy = -416.89517032 energy(sigma->0) = -416.89544644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12553
total energy-change (2. order) :-0.5304535E-01 (-0.1513795E-02)
number of electron 674.0000009 magnetization 0.6190099
augmentation part 200.2046037 magnetization 0.5511636
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.037854 electrons x Angstroem
Tr[quadrupol] -14256.320269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -2.217118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50281E-01 rms(broyden)= 0.50280E-01
rms(prec ) = 0.52720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3574
23.2540 3.6581 2.4777 2.4777 1.5742 1.5742 1.5046 1.5046 1.5261 0.9453
0.9453 0.7625 0.7625 0.8403 0.8403 0.7169 0.7169 0.6492 0.6036 0.6036
0.4872 0.4342 0.1158 0.3786 0.2744 0.2744 0.3337 0.3095 0.2931 0.2563
0.2492 0.2416 0.2416 0.2104 0.2032 0.2032 0.1618 0.1676 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.43522345
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407720.52529025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29155364
PAW double counting = 61908.67276997 -60287.94227040
entropy T*S EENTRO = -0.00001560
eigenvalues EBANDS = -2517.96695736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94862985 eV
energy without entropy = -416.94861425 energy(sigma->0) = -416.94862465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11831
total energy-change (2. order) :-0.6122260E-01 (-0.9630727E-03)
number of electron 674.0000009 magnetization 0.0718214
augmentation part 200.2040662 magnetization 0.0566685
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.042904 electrons x Angstroem
Tr[quadrupol] -14255.921363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction -2.256914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50571E-01 rms(broyden)= 0.50570E-01
rms(prec ) = 0.55105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3779
23.6879 4.7876 2.3914 2.3914 1.5735 1.5735 1.6228 1.5107 1.5107 1.0678
1.0678 0.7624 0.7624 0.8340 0.8340 0.7149 0.7149 0.7332 0.6069 0.6069
0.5301 0.4332 0.3888 0.1158 0.3483 0.2744 0.2744 0.3062 0.3062 0.2852
0.2570 0.2472 0.2418 0.2418 0.2104 0.2032 0.2032 0.1618 0.1676 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.39541491
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407708.48328283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22239981
PAW double counting = 61912.17422080 -60291.39802550
entropy T*S EENTRO = 0.00007197
eigenvalues EBANDS = -2530.00700831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00985245 eV
energy without entropy = -417.00992442 energy(sigma->0) = -417.00987644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11478
total energy-change (2. order) :-0.1022595E+00 (-0.5977610E-03)
number of electron 674.0000009 magnetization -0.1624652
augmentation part 200.2112969 magnetization -0.0809093
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.045493 electrons x Angstroem
Tr[quadrupol] -14255.607664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction -2.257358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43691E-01 rms(broyden)= 0.43690E-01
rms(prec ) = 0.46593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3917
23.8085 5.7542 2.4556 2.4556 1.5714 1.5714 1.6339 1.4232 1.4232 1.2445
1.2445 0.7626 0.7626 0.8469 0.8469 0.7128 0.7128 0.7110 0.6288 0.6288
0.5204 0.5204 0.4643 0.3850 0.1158 0.2744 0.2744 0.3364 0.3118 0.2937
0.2671 0.2559 0.2478 0.2416 0.2416 0.2104 0.2032 0.2032 0.1618 0.1676
0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.39496423
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407698.08963611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08770687
PAW double counting = 61901.50646317 -60280.70063950
entropy T*S EENTRO = 0.00028202
eigenvalues EBANDS = -2540.39760933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11211195 eV
energy without entropy = -417.11239397 energy(sigma->0) = -417.11220596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11646
total energy-change (2. order) :-0.9059321E-01 (-0.5244184E-03)
number of electron 674.0000009 magnetization -0.0524062
augmentation part 200.2063733 magnetization 0.0608000
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.056176 electrons x Angstroem
Tr[quadrupol] -14255.400544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction -2.619814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37396E-01 rms(broyden)= 0.37395E-01
rms(prec ) = 0.41845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
23.6835 6.8865 2.4345 2.4345 2.1999 1.5724 1.5724 1.3899 1.3899 1.2684
1.2684 0.7625 0.7625 0.8661 0.8661 0.7150 0.7150 0.6999 0.6999 0.6398
0.5709 0.5709 0.4617 0.1158 0.3971 0.2744 0.2744 0.3502 0.3360 0.3099
0.2924 0.2032 0.2032 0.2104 0.2550 0.2550 0.2417 0.2417 0.2444 0.1618
0.1676 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.03247667
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407692.29206666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98722871
PAW double counting = 61892.14122984 -60271.29968570
entropy T*S EENTRO = 0.00057594
eigenvalues EBANDS = -2545.85882067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20270516 eV
energy without entropy = -417.20328110 energy(sigma->0) = -417.20289714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11545
total energy-change (2. order) :-0.7066584E-01 (-0.3980916E-03)
number of electron 674.0000009 magnetization 0.0177094
augmentation part 200.1969225 magnetization 0.0869189
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.072676 electrons x Angstroem
Tr[quadrupol] -14255.299284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction -3.172469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30650E-01 rms(broyden)= 0.30649E-01
rms(prec ) = 0.40062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
23.6446 8.3023 2.6301 2.6301 2.4657 1.5738 1.5738 1.4534 1.4534 1.2516
1.2516 0.7625 0.7625 0.8702 0.8702 0.7164 0.7164 0.7713 0.7713 0.6787
0.5927 0.5927 0.5058 0.4229 0.1158 0.3789 0.2744 0.2744 0.3468 0.3093
0.3093 0.2922 0.2032 0.2032 0.2104 0.2562 0.2512 0.2417 0.2417 0.2444
0.1618 0.1676 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47975965
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407690.58407539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92528071
PAW double counting = 61889.01269154 -60268.17160221
entropy T*S EENTRO = 0.00019530
eigenvalues EBANDS = -2547.02197733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27337100 eV
energy without entropy = -417.27356631 energy(sigma->0) = -417.27343610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11150
total energy-change (2. order) :-0.7798806E-01 (-0.1942369E-03)
number of electron 674.0000009 magnetization -0.0125388
augmentation part 200.1938227 magnetization 0.0265186
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.084140 electrons x Angstroem
Tr[quadrupol] -14255.288251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000207 eV
added-field ion interaction -3.421866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22444E-01 rms(broyden)= 0.22444E-01
rms(prec ) = 0.28884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
23.7273 9.2725 2.7838 2.7838 2.4646 1.5737 1.5737 1.4726 1.4726 1.3230
1.3230 0.7625 0.7625 0.8655 0.8655 0.7806 0.7806 0.7154 0.7154 0.7326
0.5950 0.5950 0.4844 0.4526 0.4526 0.1158 0.3863 0.2744 0.2744 0.3390
0.3109 0.2976 0.2907 0.2032 0.2032 0.2104 0.2560 0.2503 0.2417 0.2417
0.2418 0.1618 0.1676 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.23030990
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407690.47677239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84467649
PAW double counting = 61887.83901863 -60267.04832407
entropy T*S EENTRO = 0.00008655
eigenvalues EBANDS = -2546.82671088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35135907 eV
energy without entropy = -417.35144562 energy(sigma->0) = -417.35138792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10965
total energy-change (2. order) :-0.5691967E-01 (-0.1068074E-03)
number of electron 674.0000009 magnetization 0.0090587
augmentation part 200.1957508 magnetization 0.0431483
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.093132 electrons x Angstroem
Tr[quadrupol] -14255.303194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000254 eV
added-field ion interaction -3.509717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15049E-01 rms(broyden)= 0.15048E-01
rms(prec ) = 0.17018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
23.1885 10.0902 2.7340 1.7924 1.7924 1.8809 1.8809 1.6093 1.1738 0.7108
0.7108 0.9194 0.9194 0.6995 0.6995 0.6183 0.6183 0.5787 0.5787 0.5602
0.4699 0.3871 0.3470 0.3279 0.1617 0.1676 0.1643 0.2019 0.2019 0.2007
0.2066 0.2923 0.2923 0.2851 0.2754 0.2599 0.2567 0.2373 0.2421 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.14241285
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407690.43595340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78106606
PAW double counting = 61886.67315396 -60265.92108958
entropy T*S EENTRO = -0.00007830
eigenvalues EBANDS = -2546.73414704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40827873 eV
energy without entropy = -417.40820044 energy(sigma->0) = -417.40825264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10469
total energy-change (2. order) :-0.1240357E-01 (-0.2936189E-04)
number of electron 674.0000009 magnetization -0.1133441
augmentation part 200.1960273 magnetization -0.0895902
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.094871 electrons x Angstroem
Tr[quadrupol] -14255.302250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000263 eV
added-field ion interaction -3.575244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95262E-02 rms(broyden)= 0.95258E-02
rms(prec ) = 0.10298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
23.3637 10.6923 2.6922 2.1042 2.1042 1.7359 1.7359 1.4315 1.4315 0.7290
0.7290 0.8794 0.8794 0.7781 0.7781 0.6195 0.6195 0.5909 0.5909 0.5967
0.4534 0.4534 0.3744 0.3484 0.3185 0.1615 0.1675 0.1645 0.1792 0.2927
0.2927 0.2860 0.2008 0.2079 0.2133 0.2637 0.2330 0.2546 0.2509 0.2427
0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.07687555
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407690.66574157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77969597
PAW double counting = 61887.00920659 -60266.22479723
entropy T*S EENTRO = 0.00001375
eigenvalues EBANDS = -2546.48229207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42068230 eV
energy without entropy = -417.42069605 energy(sigma->0) = -417.42068688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.1994255E-01 (-0.4503771E-04)
number of electron 674.0000009 magnetization -0.1428648
augmentation part 200.2006056 magnetization -0.0989880
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.101286 electrons x Angstroem
Tr[quadrupol] -14255.292530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000300 eV
added-field ion interaction -3.816987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76528E-02 rms(broyden)= 0.76526E-02
rms(prec ) = 0.85515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4891
23.4625 11.2523 2.5626 2.5626 1.7365 1.7365 1.9971 1.5614 1.5614 0.7019
0.7019 0.9723 0.9271 0.9271 0.7225 0.7225 0.6075 0.6075 0.5818 0.5561
0.5561 0.4764 0.3865 0.3687 0.3366 0.1616 0.1643 0.1675 0.1800 0.3085
0.2944 0.2878 0.2878 0.2007 0.2069 0.2069 0.2592 0.2555 0.2555 0.2397
0.2397 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.83509590
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407690.24069571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75252879
PAW double counting = 61888.58027448 -60267.80741303
entropy T*S EENTRO = 0.00003499
eigenvalues EBANDS = -2546.64680699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44062485 eV
energy without entropy = -417.44065984 energy(sigma->0) = -417.44063651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9914
total energy-change (2. order) :-0.5520262E-02 (-0.1534270E-04)
number of electron 674.0000009 magnetization -0.1131551
augmentation part 200.2017058 magnetization -0.0673384
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.105943 electrons x Angstroem
Tr[quadrupol] -14255.317177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000328 eV
added-field ion interaction -3.676378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83355E-02 rms(broyden)= 0.83354E-02
rms(prec ) = 0.88054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4769
23.3757 11.4662 2.6755 2.6755 1.7919 1.7919 1.8106 1.6191 1.6191 1.1436
0.6809 0.6809 0.9204 0.9204 0.7291 0.7291 0.6055 0.6055 0.5988 0.5721
0.5721 0.4582 0.4582 0.3663 0.3617 0.3262 0.1616 0.1642 0.1675 0.1798
0.3124 0.2887 0.2887 0.2879 0.2008 0.2070 0.2070 0.2648 0.2554 0.2501
0.2418 0.2377 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.97567731
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407690.56550178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74565158
PAW double counting = 61888.65725168 -60267.88533332
entropy T*S EENTRO = 0.00001825
eigenvalues EBANDS = -2546.46026555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44614511 eV
energy without entropy = -417.44616336 energy(sigma->0) = -417.44615119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8407
total energy-change (2. order) :-0.1269576E-02 (-0.5792650E-05)
number of electron 674.0000009 magnetization -0.0553211
augmentation part 200.2013955 magnetization -0.0188988
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.108497 electrons x Angstroem
Tr[quadrupol] -14255.333026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000344 eV
added-field ion interaction -3.765029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66023E-02 rms(broyden)= 0.66022E-02
rms(prec ) = 0.67387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
23.2774 11.6523 2.8079 2.8079 1.8051 1.8051 1.7133 1.7133 1.5667 1.2343
0.6988 0.6988 0.8936 0.8936 0.7749 0.7565 0.7565 0.6118 0.6118 0.6265
0.5511 0.5511 0.4782 0.3874 0.3874 0.3432 0.3251 0.3014 0.3014 0.1615
0.1742 0.1674 0.1644 0.2879 0.2805 0.2012 0.2083 0.2115 0.2572 0.2476
0.2476 0.2384 0.2384 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.88700991
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407691.24145398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74695108
PAW double counting = 61888.49450808 -60267.72044212
entropy T*S EENTRO = 0.00001585
eigenvalues EBANDS = -2545.70036022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44741469 eV
energy without entropy = -417.44743053 energy(sigma->0) = -417.44741997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8124
total energy-change (2. order) :-0.1198949E-03 (-0.4347741E-05)
number of electron 674.0000009 magnetization -0.0121229
augmentation part 200.2004698 magnetization 0.0088652
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.111867 electrons x Angstroem
Tr[quadrupol] -14255.373101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000366 eV
added-field ion interaction -3.548204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41465E-02 rms(broyden)= 0.41463E-02
rms(prec ) = 0.42513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3130
14.4556 11.6164 2.6013 2.6013 1.8695 1.8695 2.0482 1.5034 1.5034 0.5602
0.5602 0.8308 0.8308 0.7967 0.7967 0.6885 0.5802 0.5240 0.5240 0.1013
0.4498 0.4498 0.4233 0.3663 0.3584 0.1619 0.1674 0.1643 0.3246 0.3178
0.2965 0.2080 0.2080 0.2761 0.2662 0.2396 0.2396 0.2424 0.2453 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.10381333
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407692.26309903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75185258
PAW double counting = 61888.20490264 -60267.42688277
entropy T*S EENTRO = -0.00001226
eigenvalues EBANDS = -2544.90446579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44753458 eV
energy without entropy = -417.44752232 energy(sigma->0) = -417.44753049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7750
total energy-change (2. order) : 0.3885882E-03 (-0.3191104E-05)
number of electron 674.0000009 magnetization -0.0278021
augmentation part 200.1993011 magnetization -0.0176280
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.114148 electrons x Angstroem
Tr[quadrupol] -14255.407114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction -3.279961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21774E-02 rms(broyden)= 0.21770E-02
rms(prec ) = 0.25630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3109
14.4989 11.9574 2.6661 2.6661 1.8718 1.8718 2.1448 1.4331 1.4331 0.5746
0.5746 0.8462 0.8462 0.8723 0.8723 0.7533 0.5779 0.5779 0.5166 0.5166
0.4586 0.4586 0.0996 0.3688 0.3688 0.1619 0.1674 0.1644 0.3323 0.3323
0.2056 0.2056 0.3038 0.2947 0.2701 0.2664 0.2406 0.2406 0.2406 0.2457
0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.37204055
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407693.08455442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75749777
PAW double counting = 61887.04748341 -60266.26199681
entropy T*S EENTRO = -0.00001543
eigenvalues EBANDS = -2544.36395776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44714599 eV
energy without entropy = -417.44713056 energy(sigma->0) = -417.44714085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7228
total energy-change (2. order) :-0.1253846E-02 (-0.1822931E-05)
number of electron 674.0000009 magnetization -0.0145153
augmentation part 200.1998918 magnetization -0.0027446
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.115601 electrons x Angstroem
Tr[quadrupol] -14255.441767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000391 eV
added-field ion interaction -2.631905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24802E-02 rms(broyden)= 0.24800E-02
rms(prec ) = 0.26945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
14.8422 11.9765 3.0510 2.6917 1.8877 1.8877 2.0137 1.5523 1.5523 1.1005
0.5777 0.5777 0.8454 0.8454 0.8402 0.7087 0.7087 0.5252 0.5252 0.5515
0.5515 0.4943 0.0958 0.3845 0.3696 0.3596 0.1619 0.1674 0.1644 0.3236
0.3236 0.2054 0.2079 0.3037 0.2898 0.2689 0.2646 0.2308 0.2355 0.2409
0.2456 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.02008739
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407693.18275930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75560737
PAW double counting = 61887.50567821 -60266.72221316
entropy T*S EENTRO = 0.00000694
eigenvalues EBANDS = -2544.91116400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44839984 eV
energy without entropy = -417.44840677 energy(sigma->0) = -417.44840215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6901
total energy-change (2. order) :-0.4726430E-03 (-0.1093711E-05)
number of electron 674.0000009 magnetization -0.0046663
augmentation part 200.1997676 magnetization 0.0026221
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.118693 electrons x Angstroem
Tr[quadrupol] -14255.216402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000412 eV
added-field ion interaction -7.306058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25121E-02 rms(broyden)= 0.25120E-02
rms(prec ) = 0.30755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3187
14.9658 12.0477 3.6148 2.5447 1.7754 1.7754 1.6646 1.6646 1.5372 1.5372
0.5869 0.5869 0.8893 0.8893 0.8573 0.8573 0.6304 0.6304 0.6219 0.5431
0.5431 0.4738 0.0941 0.4069 0.3903 0.3726 0.3525 0.1619 0.1674 0.1644
0.3171 0.3171 0.3036 0.2027 0.2068 0.2841 0.2195 0.2698 0.2600 0.2391
0.2404 0.2462 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.34591267
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407693.58494916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75655650
PAW double counting = 61887.59958891 -60266.81745287
entropy T*S EENTRO = -0.00000194
eigenvalues EBANDS = -2539.83488329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44887248 eV
energy without entropy = -417.44887054 energy(sigma->0) = -417.44887183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6698
total energy-change (2. order) :-0.2956070E-03 (-0.8274610E-06)
number of electron 674.0000009 magnetization -0.0033561
augmentation part 200.1995223 magnetization 0.0009729
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.120756 electrons x Angstroem
Tr[quadrupol] -14255.111551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000427 eV
added-field ion interaction -9.594823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17311E-02 rms(broyden)= 0.17309E-02
rms(prec ) = 0.22099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3229
15.0308 12.0808 3.8862 2.5441 2.0712 2.0712 1.7347 1.7347 1.4378 1.4378
0.5902 0.5902 0.9429 0.9429 0.8473 0.8473 0.6638 0.6638 0.6234 0.5348
0.5348 0.5294 0.0942 0.4217 0.4217 0.3670 0.3670 0.1619 0.1674 0.1645
0.3387 0.3179 0.3179 0.3074 0.2021 0.2063 0.2846 0.2197 0.2699 0.2601
0.2519 0.2462 0.2406 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.05713332
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407693.87553830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75742869
PAW double counting = 61887.37716809 -60266.59485733
entropy T*S EENTRO = -0.00000305
eigenvalues EBANDS = -2537.25685622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44916809 eV
energy without entropy = -417.44916504 energy(sigma->0) = -417.44916707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6360
total energy-change (2. order) :-0.3399549E-03 (-0.6421108E-06)
number of electron 674.0000009 magnetization -0.0063890
augmentation part 200.1995009 magnetization -0.0028209
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.121199 electrons x Angstroem
Tr[quadrupol] -14255.077069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000430 eV
added-field ion interaction -10.353225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10074E-02 rms(broyden)= 0.10070E-02
rms(prec ) = 0.10785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1581
10.6536 7.8955 3.1921 2.3990 2.3990 1.7340 1.7340 1.9326 1.2813 0.9419
0.9419 0.6218 0.6218 0.8159 0.8159 0.8047 0.6513 0.6513 0.0541 0.5120
0.4713 0.4085 0.4085 0.1619 0.1644 0.1673 0.3646 0.3520 0.2039 0.3154
0.3154 0.3023 0.2896 0.2726 0.2614 0.2335 0.2417 0.2417 0.2509 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.29872869
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407694.02942187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75757824
PAW double counting = 61887.15559503 -60266.37329084
entropy T*S EENTRO = -0.00000423
eigenvalues EBANDS = -2536.34504978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44950804 eV
energy without entropy = -417.44950381 energy(sigma->0) = -417.44950663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5972
total energy-change (2. order) :-0.4136858E-03 (-0.2707079E-06)
number of electron 674.0000009 magnetization -0.0075225
augmentation part 200.1995148 magnetization -0.0036453
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.121248 electrons x Angstroem
Tr[quadrupol] -14255.077894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000430 eV
added-field ion interaction -10.357368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15034E-02 rms(broyden)= 0.15031E-02
rms(prec ) = 0.19789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
10.8387 7.8924 3.1445 2.5219 2.5219 1.6966 1.6966 1.8853 1.2969 0.6353
0.6353 0.9123 0.9123 0.9262 0.8891 0.8891 0.6586 0.6586 0.0374 0.5063
0.4921 0.4921 0.3971 0.3892 0.3582 0.1618 0.1644 0.1673 0.2052 0.3271
0.3194 0.3091 0.3019 0.2253 0.2728 0.2640 0.2611 0.2417 0.2417 0.2512
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.29458510
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407694.16581230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75738872
PAW double counting = 61887.12426206 -60266.34235847
entropy T*S EENTRO = -0.00000343
eigenvalues EBANDS = -2536.20434011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44992173 eV
energy without entropy = -417.44991830 energy(sigma->0) = -417.44992058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.1646737E-03 (-0.3735637E-07)
number of electron 674.0000009 magnetization -0.0060268
augmentation part 200.1994744 magnetization -0.0019893
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.121390 electrons x Angstroem
Tr[quadrupol] -14255.076047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000431 eV
added-field ion interaction -10.369495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12091E-02 rms(broyden)= 0.12089E-02
rms(prec ) = 0.14387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
10.9499 7.8739 3.0794 2.7054 2.7054 1.9837 1.7396 1.7396 1.2972 1.0047
0.9224 0.9224 0.8965 0.8965 0.5924 0.5924 0.6765 0.6765 0.0329 0.5389
0.5389 0.5090 0.5090 0.4054 0.3739 0.3563 0.1619 0.1644 0.1673 0.3233
0.3219 0.3088 0.3020 0.2053 0.2728 0.2620 0.2308 0.2391 0.2391 0.2438
0.2562 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.28245754
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407694.18927013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75728850
PAW double counting = 61887.19142241 -60266.40956758
entropy T*S EENTRO = -0.00000433
eigenvalues EBANDS = -2536.16876952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45008640 eV
energy without entropy = -417.45008207 energy(sigma->0) = -417.45008496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3532
total energy-change (2. order) :-0.2444444E-03 (-0.4737978E-07)
number of electron 674.0000009 magnetization -0.0021532
augmentation part 200.1994218 magnetization 0.0012251
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.121451 electrons x Angstroem
Tr[quadrupol] -14255.092247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -10.012341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10344E-02 rms(broyden)= 0.10342E-02
rms(prec ) = 0.12114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
11.0555 7.9265 3.2101 3.2101 2.5241 1.8580 1.8580 2.1071 1.2983 0.6052
0.6052 0.9929 0.9929 0.9356 0.9356 0.8662 0.8662 0.6667 0.6667 0.0302
0.5305 0.5061 0.5061 0.3916 0.3916 0.1619 0.1644 0.1673 0.3539 0.3576
0.2050 0.3189 0.3189 0.3048 0.3020 0.2727 0.2619 0.2314 0.2390 0.2390
0.2434 0.2524 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.63961061
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407694.25956255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75730201
PAW double counting = 61887.14474855 -60266.36297942
entropy T*S EENTRO = -0.00000621
eigenvalues EBANDS = -2536.45580054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45033085 eV
energy without entropy = -417.45032463 energy(sigma->0) = -417.45032878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5708
total energy-change (2. order) :-0.4502329E-03 (-0.2246573E-06)
number of electron 674.0000009 magnetization -0.0012136
augmentation part 200.1991739 magnetization 0.0007579
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.121471 electrons x Angstroem
Tr[quadrupol] -14255.124687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -9.289150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55684E-03 rms(broyden)= 0.55633E-03
rms(prec ) = 0.67927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
11.1383 8.3263 3.7714 3.0205 2.4904 1.9263 1.9263 2.1399 1.3771 1.1222
0.6127 0.6127 0.9532 0.9532 0.9276 0.9276 0.7517 0.7010 0.7010 0.0298
0.5843 0.5608 0.4927 0.4927 0.4092 0.3727 0.1619 0.1644 0.1673 0.3541
0.3232 0.3232 0.2053 0.3047 0.2971 0.2886 0.2230 0.2713 0.2598 0.2394
0.2394 0.2426 0.2475 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.36280129
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407694.37317381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75737136
PAW double counting = 61886.85138979 -60266.06948317
entropy T*S EENTRO = -0.00001308
eigenvalues EBANDS = -2537.06603017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45078108 eV
energy without entropy = -417.45076799 energy(sigma->0) = -417.45077672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) :-0.2023368E-03 (-0.6026850E-07)
number of electron 674.0000009 magnetization -0.0010824
augmentation part 200.1991212 magnetization 0.0003032
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.121525 electrons x Angstroem
Tr[quadrupol] -14255.159355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -8.568166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42378E-03 rms(broyden)= 0.42312E-03
rms(prec ) = 0.53111E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0757
10.9709 3.6919 2.8637 2.7324 2.0650 2.0650 2.2512 1.6562 1.2914 1.0204
0.7418 0.7418 0.9139 0.9139 0.8309 0.7324 0.6749 0.6749 0.0446 0.5264
0.4196 0.3960 0.3960 0.3094 0.3094 0.1619 0.1676 0.1643 0.3507 0.3419
0.2136 0.3076 0.2872 0.2785 0.2740 0.2390 0.2598 0.2488 0.2488 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.08378560
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407694.42984127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75738068
PAW double counting = 61886.69591008 -60265.91388420
entropy T*S EENTRO = -0.00000874
eigenvalues EBANDS = -2537.73068227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45098342 eV
energy without entropy = -417.45097467 energy(sigma->0) = -417.45098050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2978
total energy-change (2. order) :-0.1159885E-03 (-0.2080074E-07)
number of electron 674.0000009 magnetization -0.0032358
augmentation part 200.1991367 magnetization -0.0021498
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.121570 electrons x Angstroem
Tr[quadrupol] -14255.156684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -8.571282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31805E-03 rms(broyden)= 0.31714E-03
rms(prec ) = 0.36521E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1066
11.2068 4.7639 3.0239 2.9157 2.1031 2.1031 2.2359 1.6582 1.2999 1.0701
0.9207 0.9207 0.7436 0.7436 0.8435 0.8435 0.6743 0.6743 0.0384 0.5504
0.5024 0.4252 0.3929 0.3077 0.3077 0.1620 0.1676 0.1643 0.1891 0.3586
0.3385 0.3385 0.3074 0.2879 0.2340 0.2541 0.2541 0.2476 0.2493 0.2736
0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.08066888
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407694.39844084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75715999
PAW double counting = 61886.72947650 -60265.94735604
entropy T*S EENTRO = -0.00001358
eigenvalues EBANDS = -2537.75895102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45109940 eV
energy without entropy = -417.45108582 energy(sigma->0) = -417.45109488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.2003470E-03 (-0.7724608E-07)
number of electron 674.0000009 magnetization -0.0031754
augmentation part 200.1991713 magnetization -0.0018070
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.121512 electrons x Angstroem
Tr[quadrupol] -14255.173037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -8.204679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26163E-03 rms(broyden)= 0.26056E-03
rms(prec ) = 0.28813E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1159
11.3427 5.5320 3.0469 2.9056 2.1046 2.1046 2.1496 1.6529 1.3566 1.1360
0.7607 0.7607 0.9339 0.9339 0.8551 0.8551 0.6833 0.6833 0.6229 0.0382
0.5508 0.4248 0.3110 0.3110 0.4039 0.1620 0.1676 0.1643 0.1796 0.3719
0.3567 0.3397 0.2239 0.3067 0.3067 0.2888 0.2738 0.2696 0.2504 0.2504
0.2474 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.44727181
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407694.42095275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75694114
PAW double counting = 61886.71703560 -60265.93511467
entropy T*S EENTRO = -0.00000905
eigenvalues EBANDS = -2538.10282855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45129975 eV
energy without entropy = -417.45129070 energy(sigma->0) = -417.45129673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3775
total energy-change (2. order) :-0.1183819E-03 (-0.6562944E-07)
number of electron 674.0000009 magnetization -0.0026887
augmentation part 200.1991690 magnetization -0.0015127
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.121432 electrons x Angstroem
Tr[quadrupol] -14255.189467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000431 eV
added-field ion interaction -7.836940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18659E-03 rms(broyden)= 0.18509E-03
rms(prec ) = 0.19531E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
11.4110 6.0213 3.1848 2.9628 2.1480 2.1480 1.9276 1.9276 1.6905 1.2212
0.9163 0.9163 0.9023 0.9023 0.6687 0.6687 0.7174 0.6754 0.6558 0.6303
0.0324 0.4272 0.4272 0.4121 0.4121 0.3668 0.3497 0.3036 0.3036 0.1751
0.1620 0.1673 0.1643 0.2114 0.3111 0.2979 0.2896 0.2731 0.2599 0.2425
0.2488 0.2488 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.81501158
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407694.42242836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75681959
PAW double counting = 61886.71906579 -60265.93714731
entropy T*S EENTRO = -0.00000901
eigenvalues EBANDS = -2538.46908712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45141813 eV
energy without entropy = -417.45140912 energy(sigma->0) = -417.45141513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3605
total energy-change (2. order) :-0.6943577E-04 (-0.6507754E-07)
number of electron 674.0000009 magnetization -0.0016384
augmentation part 200.1991761 magnetization -0.0007027
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.121400 electrons x Angstroem
Tr[quadrupol] -14255.188205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000431 eV
added-field ion interaction -7.834897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14343E-03 rms(broyden)= 0.14148E-03
rms(prec ) = 0.14605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1464
11.4621 6.4651 3.1063 2.9979 2.2483 2.2483 2.2541 2.2541 1.6850 1.2234
0.9008 0.9008 0.9142 0.9142 0.6492 0.6492 0.7434 0.7434 0.6765 0.6765
0.0288 0.4748 0.4748 0.3995 0.3995 0.3888 0.3581 0.2925 0.2925 0.1620
0.1642 0.1673 0.1753 0.2005 0.3325 0.3053 0.3016 0.2895 0.2730 0.2633
0.2406 0.2481 0.2481 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.81705478
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407694.42231469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75674427
PAW double counting = 61886.77481600 -60265.99295514
entropy T*S EENTRO = -0.00000986
eigenvalues EBANDS = -2538.47117964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45148757 eV
energy without entropy = -417.45147770 energy(sigma->0) = -417.45148428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3083
total energy-change (2. order) :-0.3707352E-04 (-0.3213583E-07)
number of electron 674.0000009 magnetization -0.0007085
augmentation part 200.1991727 magnetization -0.0001210
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.121382 electrons x Angstroem
Tr[quadrupol] -14255.205803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000431 eV
added-field ion interaction -7.471555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10618E-03 rms(broyden)= 0.10354E-03
rms(prec ) = 0.10753E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1581
10.8410 6.5951 3.7521 2.7696 2.6157 1.8129 1.8129 1.3779 1.1645 1.0534
1.0534 0.7411 0.7411 0.8368 0.8112 0.7316 0.7022 0.6359 0.0341 0.5570
0.4221 0.4221 0.3872 0.3872 0.3793 0.1643 0.1697 0.1673 0.1757 0.1987
0.3309 0.3309 0.3087 0.2939 0.2859 0.2716 0.2400 0.2543 0.2467 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.18039725
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407694.42646434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75673927
PAW double counting = 61886.79970355 -60266.01781356
entropy T*S EENTRO = -0.00000965
eigenvalues EBANDS = -2538.83043388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45152464 eV
energy without entropy = -417.45151499 energy(sigma->0) = -417.45152143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3029
total energy-change (2. order) :-0.2215865E-04 (-0.3384566E-07)
number of electron 674.0000009 magnetization 0.0001709
augmentation part 200.1991598 magnetization 0.0004835
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.121388 electrons x Angstroem
Tr[quadrupol] -14255.223788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000431 eV
added-field ion interaction -7.109799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85392E-04 rms(broyden)= 0.82081E-04
rms(prec ) = 0.90704E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1737
10.8405 7.2812 3.6744 2.9437 2.9437 2.0975 1.7662 1.3828 1.1764 1.0301
1.0301 0.7617 0.7617 0.8047 0.8047 0.8082 0.6435 0.6435 0.6426 0.0336
0.4099 0.4099 0.4248 0.3946 0.3946 0.1643 0.1694 0.1674 0.1758 0.3592
0.1987 0.3298 0.3183 0.2373 0.2464 0.2481 0.2541 0.2716 0.2859 0.2935
0.2956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.54215349
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407694.43211049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75675535
PAW double counting = 61886.78376673 -60266.00178697
entropy T*S EENTRO = -0.00001021
eigenvalues EBANDS = -2539.18667141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45154680 eV
energy without entropy = -417.45153659 energy(sigma->0) = -417.45154340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3298
total energy-change (2. order) :-0.2274192E-04 (-0.4625157E-07)
number of electron 674.0000009 magnetization -0.0000966
augmentation part 200.1991524 magnetization -0.0000453
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.121366 electrons x Angstroem
Tr[quadrupol] -14255.241534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000431 eV
added-field ion interaction -6.746375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46977E-04 rms(broyden)= 0.40653E-04
rms(prec ) = 0.45869E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
10.8673 7.7383 3.6437 3.2170 2.8854 2.1135 1.7415 1.3836 1.3836 1.3158
0.9894 0.9894 0.8234 0.7767 0.7767 0.7314 0.7314 0.6624 0.6227 0.0339
0.5044 0.4198 0.4198 0.3927 0.3927 0.1752 0.1643 0.1690 0.1674 0.3659
0.1991 0.3295 0.3193 0.3193 0.2333 0.2954 0.2861 0.2765 0.2711 0.2541
0.2465 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.90557743
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407694.42894160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75674704
PAW double counting = 61886.79470462 -60266.01265284
entropy T*S EENTRO = -0.00001076
eigenvalues EBANDS = -2539.55335015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45156954 eV
energy without entropy = -417.45155879 energy(sigma->0) = -417.45156596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2951
total energy-change (2. order) :-0.1380134E-04 (-0.2913421E-07)
number of electron 674.0000009 magnetization -0.0003195
augmentation part 200.1991554 magnetization -0.0002310
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.121357 electrons x Angstroem
Tr[quadrupol] -14255.277856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000431 eV
added-field ion interaction -6.021710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39110E-04 rms(broyden)= 0.31236E-04
rms(prec ) = 0.35174E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1916
10.9295 7.9497 3.5167 3.5167 2.8624 2.0818 1.7277 1.6969 1.2799 1.2799
1.0507 0.9520 0.9520 0.7932 0.7932 0.8159 0.7318 0.6483 0.6483 0.6208
0.0336 0.4551 0.4551 0.4124 0.3748 0.3748 0.1762 0.1643 0.1689 0.1674
0.3674 0.2002 0.2205 0.3297 0.3211 0.3106 0.2953 0.2852 0.2716 0.2591
0.2460 0.2473 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.63024241
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407694.41734746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75669526
PAW double counting = 61886.79308161 -60266.01095987
entropy T*S EENTRO = -0.00001077
eigenvalues EBANDS = -2540.28964125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45158334 eV
energy without entropy = -417.45157258 energy(sigma->0) = -417.45157976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2668
total energy-change (2. order) :-0.6840266E-05 (-0.1292744E-07)
number of electron 674.0000009 magnetization -0.0003195
augmentation part 200.1991554 magnetization -0.0002310
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.121379 electrons x Angstroem
Tr[quadrupol] -14255.295920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000431 eV
added-field ion interaction -5.660662 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.99129030
Ewald energy TEWEN = 357791.13572340
-Hartree energ DENC = -407694.40786428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75665878
PAW double counting = 61886.79163071 -60266.00946523
entropy T*S EENTRO = -0.00001051
eigenvalues EBANDS = -2540.66018668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45159019 eV
energy without entropy = -417.45157968 energy(sigma->0) = -417.45158668
--------------------------------------------------------------------------------------------------------
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 -73.8603 2 -73.8594 3 -73.8570 4 -73.8560 5 -73.8460
6 -73.8356 7 -73.8431 8 -73.8532 9 -73.8597 10 -73.8538
11 -73.8638 12 -73.8385 13 -73.8593 14 -73.8583 15 -73.8624
16 -73.8553 17 -74.3795 18 -74.3829 19 -74.3681 20 -74.3503
21 -74.3773 22 -74.3698 23 -74.3612 24 -74.3797 25 -74.3468
26 -74.3675 27 -74.3596 28 -74.3683 29 -74.3873 30 -74.3771
31 -74.3700 32 -74.3489 33 -74.3535 34 -74.3361 35 -74.3597
36 -74.3650 37 -74.3607 38 -74.3562 39 -74.3616 40 -74.3619
41 -74.3411 42 -74.3461 43 -74.3426 44 -74.3406 45 -74.3342
46 -74.3584 47 -74.3889 48 -74.3541 49 -73.8096 50 -73.8490
51 -73.8105 52 -73.8598 53 -74.1881 54 -73.8286 55 -73.8327
56 -73.8559 57 -73.8615 58 -73.8454 59 -73.8467 60 -73.8465
61 -73.8624 62 -73.8476 63 -73.8270 64 -73.8620 65 -39.9829
66 -39.4351 67 -38.9186 68 -40.5779 69 -76.8412 70 -76.8264
71 -76.8265 72 -76.4035 73 -95.2303
E-fermi : -0.1865 XC(G=0): -5.1061 alpha+bet : -5.3922
Fermi energy: -0.1865088916
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9442 1.00000
2 -21.3694 1.00000
3 -20.9252 1.00000
4 -20.7807 1.00000
5 -12.6099 1.00000
6 -9.8070 1.00000
7 -9.6000 1.00000
8 -9.2773 1.00000
9 -8.4468 1.00000
10 -7.9711 1.00000
11 -7.9692 1.00000
12 -7.9669 1.00000
13 -7.9658 1.00000
14 -7.9603 1.00000
15 -7.9595 1.00000
16 -7.6244 1.00000
17 -7.3110 1.00000
18 -7.2706 1.00000
19 -7.2559 1.00000
20 -7.0402 1.00000
21 -7.0335 1.00000
22 -7.0304 1.00000
23 -6.9176 1.00000
24 -6.8908 1.00000
25 -6.8901 1.00000
26 -6.8872 1.00000
27 -6.8764 1.00000
28 -6.8743 1.00000
29 -6.8716 1.00000
30 -6.8696 1.00000
31 -6.8632 1.00000
32 -6.4761 1.00000
33 -6.4290 1.00000
34 -6.4275 1.00000
35 -6.3914 1.00000
36 -6.1316 1.00000
37 -6.1270 1.00000
38 -6.1249 1.00000
39 -6.1249 1.00000
40 -6.1236 1.00000
41 -6.1212 1.00000
42 -6.1195 1.00000
43 -6.1187 1.00000
44 -6.1175 1.00000
45 -6.1160 1.00000
46 -6.1143 1.00000
47 -6.1123 1.00000
48 -6.1097 1.00000
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50 -6.0917 1.00000
51 -6.0246 1.00000
52 -6.0225 1.00000
53 -6.0142 1.00000
54 -5.9705 1.00000
55 -5.9675 1.00000
56 -5.9623 1.00000
57 -5.9589 1.00000
58 -5.9559 1.00000
59 -5.9538 1.00000
60 -5.8187 1.00000
61 -5.7701 1.00000
62 -5.7639 1.00000
63 -5.7573 1.00000
64 -5.7546 1.00000
65 -5.7477 1.00000
66 -5.6607 1.00000
67 -5.6437 1.00000
68 -5.6392 1.00000
69 -5.6368 1.00000
70 -5.6337 1.00000
71 -5.6328 1.00000
72 -5.5776 1.00000
73 -5.3109 1.00000
74 -5.2885 1.00000
75 -5.2867 1.00000
76 -5.2860 1.00000
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78 -5.2778 1.00000
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80 -5.2018 1.00000
81 -5.1860 1.00000
82 -5.1458 1.00000
83 -5.1364 1.00000
84 -5.1309 1.00000
85 -5.1301 1.00000
86 -5.1273 1.00000
87 -5.1237 1.00000
88 -5.0917 1.00000
89 -5.0908 1.00000
90 -5.0880 1.00000
91 -5.0839 1.00000
92 -5.0787 1.00000
93 -5.0754 1.00000
94 -5.0185 1.00000
95 -4.7732 1.00000
96 -4.6854 1.00000
97 -4.6788 1.00000
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99 -4.6712 1.00000
100 -4.6675 1.00000
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103 -4.6216 1.00000
104 -4.6212 1.00000
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106 -4.6158 1.00000
107 -4.6149 1.00000
108 -4.6132 1.00000
109 -4.6116 1.00000
110 -4.6100 1.00000
111 -4.6074 1.00000
112 -4.6003 1.00000
113 -4.5492 1.00000
114 -4.4801 1.00000
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116 -4.4767 1.00000
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118 -4.4727 1.00000
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122 -4.1924 1.00000
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124 -4.1854 1.00000
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129 -4.1070 1.00000
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139 -3.9865 1.00000
140 -3.8846 1.00000
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160 -3.5565 1.00000
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177 -3.2161 1.00000
178 -3.2093 1.00000
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183 -3.1997 1.00000
184 -3.1974 1.00000
185 -3.1946 1.00000
186 -3.1937 1.00000
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188 -3.1901 1.00000
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194 -3.1699 1.00000
195 -3.0816 1.00000
196 -3.0710 1.00000
197 -3.0602 1.00000
198 -3.0545 1.00000
199 -3.0514 1.00000
200 -3.0446 1.00000
201 -3.0325 1.00000
202 -3.0058 1.00000
203 -2.9956 1.00000
204 -2.9913 1.00000
205 -2.9900 1.00000
206 -2.9674 1.00000
207 -2.9509 1.00000
208 -2.9116 1.00000
209 -2.9043 1.00000
210 -2.9020 1.00000
211 -2.8908 1.00000
212 -2.8776 1.00000
213 -2.8706 1.00000
214 -2.8651 1.00000
215 -2.8431 1.00000
216 -2.7736 1.00000
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219 -2.4965 1.00000
220 -2.4946 1.00000
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230 -2.4086 1.00000
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240 -2.2157 1.00000
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242 -2.2059 1.00000
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244 -2.1233 1.00000
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250 -1.8447 1.00000
251 -1.8422 1.00000
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253 -1.8221 1.00000
254 -1.8201 1.00000
255 -1.7856 1.00000
256 -1.7676 1.00000
257 -1.7597 1.00000
258 -1.7561 1.00000
259 -1.7466 1.00000
260 -1.7381 1.00000
261 -1.7360 1.00000
262 -1.7330 1.00000
263 -1.7108 1.00000
264 -1.7091 1.00000
265 -1.7071 1.00000
266 -1.7033 1.00000
267 -1.7000 1.00000
268 -1.6987 1.00000
269 -1.5544 1.00000
270 -1.5469 1.00000
271 -1.5426 1.00000
272 -1.5274 1.00000
273 -1.5172 1.00000
274 -1.5138 1.00000
275 -1.4917 1.00000
276 -1.4676 1.00000
277 -1.4644 1.00000
278 -1.4614 1.00000
279 -1.4456 1.00000
280 -1.4337 1.00000
281 -1.4141 1.00000
282 -1.4113 1.00000
283 -1.4079 1.00000
284 -1.4022 1.00000
285 -1.3964 1.00000
286 -1.3896 1.00000
287 -1.3821 1.00000
288 -1.2672 1.00000
289 -1.2613 1.00000
290 -1.2517 1.00000
291 -1.2467 1.00000
292 -1.2456 1.00000
293 -1.2428 1.00000
294 -1.2149 1.00000
295 -1.1489 1.00000
296 -1.1456 1.00000
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| |
| 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) -37.89130
E6 (eV) : -20.0443
E8 (eV) : -17.8470
% 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 393307.54507392981.41541************ -277.90240 -186.75431 175.27230
Hartree403573.34947403312.40930************ -230.16983 -136.55168 118.87426
E(xc) -2992.03470 -2992.15163 -3010.43036 -0.21434 -0.29295 0.19366
Local ************************815529.95345 507.03827 323.67286 -284.83676
n-local 307.40892 303.98231 251.18765 -0.12883 0.53284 2.08917
augment 3337.80375 3339.12027 3447.20268 0.12587 -0.50938 -0.62728
Kinetic 9873.10154 9873.48581 10144.55891 3.17859 1.22210 -9.19929
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.85309 -39.79722 -26.91691 0.02260 0.01232 -0.00668
-------------------------------------------------------------------------------------
Total -64.35445 -62.42609 -0.27218 1.94993 1.33178 1.75938
in kB -33.33928 -32.34028 -0.14101 1.01017 0.68994 0.91146
external pressure = -21.94 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
-----------------------------------------------------------------------------------------------
-.381E+00 -.345E+00 0.288E+04 0.371E+00 0.341E+00 -.288E+04 0.750E-02 0.492E-02 -.115E+01 -.757E-04 -.822E-04 -.441E-03
-.619E-01 -.162E+00 0.288E+04 0.549E-01 0.176E+00 -.288E+04 0.118E-01 -.478E-02 -.108E+01 -.245E-04 -.666E-04 -.315E-03
0.406E+00 -.475E+00 0.288E+04 -.393E+00 0.465E+00 -.288E+04 -.631E-02 0.152E-01 -.111E+01 0.162E-03 0.627E-04 -.472E-03
0.555E+00 0.186E+00 0.288E+04 -.557E+00 -.161E+00 -.288E+04 0.560E-02 -.180E-01 -.112E+01 0.117E-03 0.407E-04 -.358E-03
-.615E+00 -.224E+00 0.288E+04 0.586E+00 0.203E+00 -.288E+04 0.241E-01 0.212E-01 -.113E+01 -.332E-04 -.262E-04 -.455E-03
-.317E-02 0.115E+01 0.288E+04 0.838E-02 -.109E+01 -.288E+04 -.289E-02 -.528E-01 -.114E+01 0.221E-03 0.135E-03 -.550E-03
0.320E+00 -.755E-01 0.288E+04 -.264E+00 0.506E-01 -.288E+04 -.458E-01 0.266E-01 -.114E+01 0.237E-03 0.187E-03 -.669E-03
-.121E+00 0.127E+00 0.288E+04 0.989E-01 -.116E+00 -.288E+04 0.182E-01 -.204E-03 -.114E+01 -.655E-04 0.602E-04 -.351E-03
-.117E+00 0.340E+00 0.288E+04 0.138E+00 -.320E+00 -.288E+04 -.177E-01 -.116E-01 -.112E+01 0.762E-04 -.618E-04 -.497E-03
-.398E+00 -.505E+00 0.288E+04 0.390E+00 0.486E+00 -.288E+04 0.290E-02 0.248E-01 -.111E+01 -.104E-03 -.140E-03 -.431E-03
-.359E+00 -.206E-01 0.288E+04 0.358E+00 0.218E-01 -.288E+04 -.412E-02 0.406E-02 -.108E+01 -.168E-03 -.142E-03 -.498E-03
0.390E+00 -.416E+00 0.288E+04 -.381E+00 0.434E+00 -.288E+04 -.401E-02 -.141E-01 -.104E+01 0.184E-04 0.221E-04 -.471E-03
0.143E+00 0.680E+00 0.288E+04 -.115E+00 -.676E+00 -.288E+04 -.203E-01 0.306E-02 -.115E+01 0.849E-04 -.872E-05 -.718E-03
0.504E+00 -.405E-01 0.288E+04 -.481E+00 0.561E-01 -.288E+04 -.162E-01 -.127E-01 -.112E+01 0.225E-04 0.165E-03 -.645E-03
-.309E-01 0.289E+00 0.288E+04 0.211E-01 -.275E+00 -.288E+04 0.881E-02 -.105E-01 -.108E+01 -.241E-03 -.113E-03 -.489E-03
-.144E+00 -.244E+00 0.288E+04 0.113E+00 0.244E+00 -.288E+04 0.302E-01 -.390E-02 -.111E+01 -.226E-03 -.321E-04 -.420E-03
-.217E+00 -.104E+01 0.107E+04 0.232E+00 0.105E+01 -.107E+04 -.140E-01 -.211E-01 -.339E+00 -.173E-03 -.125E-03 -.180E-02
-.227E+01 -.226E-02 0.107E+04 0.228E+01 0.150E-01 -.107E+04 -.122E-01 -.246E-01 -.360E+00 0.229E-03 0.201E-03 -.198E-02
-.193E+01 -.213E+01 0.107E+04 0.190E+01 0.217E+01 -.107E+04 0.147E-01 -.313E-01 -.336E+00 0.346E-04 0.195E-03 -.182E-02
0.168E+01 0.322E+00 0.107E+04 -.164E+01 -.304E+00 -.107E+04 -.209E-01 -.192E-01 -.327E+00 -.742E-04 -.105E-03 -.179E-02
0.746E-01 0.655E+00 0.107E+04 -.817E-01 -.642E+00 -.107E+04 0.493E-02 -.176E-01 -.307E+00 -.395E-03 -.197E-03 -.174E-02
0.178E+01 0.236E+01 0.107E+04 -.175E+01 -.234E+01 -.107E+04 -.836E-02 -.189E-01 -.325E+00 -.342E-03 -.141E-03 -.175E-02
0.285E+00 -.144E+01 0.107E+04 -.280E+00 0.146E+01 -.107E+04 -.996E-03 -.196E-01 -.325E+00 0.120E-03 0.277E-04 -.170E-02
-.593E+00 0.140E+01 0.107E+04 0.628E+00 -.141E+01 -.107E+04 -.302E-01 -.992E-03 -.333E+00 0.320E-03 -.178E-04 -.190E-02
-.134E+01 -.303E+00 0.108E+04 0.129E+01 0.351E+00 -.108E+04 0.265E-01 -.374E-01 -.342E+00 0.155E-03 0.416E-03 -.205E-02
0.183E+00 -.413E+01 0.107E+04 -.181E+00 0.413E+01 -.107E+04 -.303E-01 -.235E-01 -.265E+00 0.123E-03 0.221E-03 -.186E-02
0.209E+01 0.954E+00 0.107E+04 -.210E+01 -.959E+00 -.107E+04 0.825E-02 0.740E-02 -.262E+00 -.312E-03 0.129E-03 -.187E-02
0.206E+01 -.306E+01 0.107E+04 -.204E+01 0.305E+01 -.107E+04 0.526E-02 -.154E-01 -.267E+00 0.143E-04 -.111E-03 -.180E-02
-.190E+01 0.264E+01 0.107E+04 0.190E+01 -.263E+01 -.107E+04 -.122E-02 -.154E-01 -.364E+00 0.360E-03 0.832E-06 -.204E-02
-.784E-01 0.143E+01 0.107E+04 0.708E-01 -.145E+01 -.107E+04 0.298E-03 0.121E-04 -.359E+00 -.272E-04 -.301E-03 -.187E-02
0.759E+00 0.375E+01 0.107E+04 -.804E+00 -.373E+01 -.107E+04 0.291E-01 -.193E-01 -.322E+00 -.340E-03 -.995E-04 -.193E-02
-.209E+00 0.588E-01 0.107E+04 0.224E+00 -.156E+00 -.107E+04 -.127E-01 0.435E-01 -.367E+00 0.303E-03 -.921E-04 -.183E-02
0.132E+02 0.176E+02 -.750E+03 -.132E+02 -.175E+02 0.750E+03 -.508E-01 -.799E-01 0.347E+00 -.475E-03 -.125E-03 -.197E-02
0.180E+02 -.185E+01 -.751E+03 -.178E+02 0.188E+01 0.751E+03 -.153E+00 -.568E-01 0.253E+00 -.242E-03 -.634E-04 -.212E-02
0.709E+01 0.895E+01 -.763E+03 -.712E+01 -.892E+01 0.762E+03 -.541E-02 -.394E-01 0.515E+00 0.202E-04 -.819E-04 -.207E-02
-.127E+01 -.296E+01 -.760E+03 0.126E+01 0.290E+01 0.760E+03 0.274E-02 0.600E-01 0.521E+00 0.350E-04 0.170E-05 -.202E-02
0.474E+01 0.140E+02 -.763E+03 -.471E+01 -.140E+02 0.763E+03 -.210E-01 -.138E-01 0.469E+00 -.327E-03 -.282E-03 -.182E-02
-.538E+01 -.767E+01 -.769E+03 0.535E+01 0.766E+01 0.769E+03 0.273E-01 0.983E-02 0.486E+00 -.199E-03 0.472E-06 -.202E-02
0.263E+01 0.349E+01 -.770E+03 -.265E+01 -.349E+01 0.770E+03 0.144E-01 0.502E-02 0.491E+00 -.178E-03 -.107E-03 -.207E-02
0.716E+01 -.473E+01 -.764E+03 -.712E+01 0.474E+01 0.764E+03 -.311E-01 -.239E-02 0.451E+00 -.102E-03 -.193E-03 -.198E-02
-.167E+02 -.779E+01 -.741E+03 0.166E+02 0.774E+01 0.741E+03 0.598E-01 0.392E-01 0.517E+00 0.221E-03 0.365E-03 -.192E-02
-.700E+01 0.156E+02 -.737E+03 0.703E+01 -.156E+02 0.737E+03 0.275E-02 -.814E-01 0.543E+00 0.850E-04 0.451E-04 -.174E-02
0.964E-01 -.713E+01 -.739E+03 -.256E+00 0.726E+01 0.739E+03 0.143E+00 -.103E+00 0.177E+00 -.135E-04 0.283E-03 -.202E-02
-.129E+02 0.628E+01 -.760E+03 0.129E+02 -.628E+01 0.760E+03 0.236E-01 0.147E-01 0.480E+00 0.372E-03 0.888E-04 -.186E-02
-.670E+01 -.187E+02 -.753E+03 0.667E+01 0.187E+02 0.753E+03 0.371E-01 0.668E-01 0.461E+00 0.241E-03 0.194E-03 -.214E-02
-.402E+01 -.280E+01 -.768E+03 0.397E+01 0.280E+01 0.768E+03 0.514E-01 -.112E-02 0.520E+00 0.311E-03 0.118E-04 -.212E-02
0.486E+01 -.197E+02 -.764E+03 -.484E+01 0.194E+02 0.764E+03 -.171E-01 0.304E+00 0.158E+00 0.579E-04 0.473E-04 -.216E-02
-.345E+01 0.754E+01 -.759E+03 0.349E+01 -.750E+01 0.758E+03 -.387E-01 -.442E-01 0.557E+00 0.196E-03 -.188E-03 -.185E-02
0.278E+02 0.646E+02 -.243E+04 -.275E+02 -.651E+02 0.243E+04 -.344E+00 0.378E+00 0.117E+01 0.651E-04 -.710E-04 -.425E-03
0.348E+02 0.602E+02 -.260E+04 -.349E+02 -.603E+02 0.260E+04 0.107E-01 0.113E+00 0.104E+01 -.149E-03 -.204E-03 -.604E-03
0.776E+02 0.553E+02 -.254E+04 -.780E+02 -.559E+02 0.254E+04 0.305E+00 0.548E+00 0.135E+01 -.231E-03 -.148E-03 -.722E-03
-.284E+01 0.817E+02 -.256E+04 0.284E+01 -.817E+02 0.256E+04 -.131E-01 0.218E-01 0.754E+00 0.173E-04 -.903E-04 -.390E-03
0.341E+02 -.776E+02 -.242E+04 -.338E+02 0.780E+02 0.242E+04 -.383E+00 -.600E+00 0.192E+01 -.498E-04 0.159E-04 -.606E-03
0.190E+02 -.262E+02 -.260E+04 -.191E+02 0.265E+02 0.260E+04 0.151E+00 -.306E+00 0.101E+01 -.123E-03 0.840E-04 -.637E-03
0.540E+02 -.185E+02 -.258E+04 -.546E+02 0.185E+02 0.258E+04 0.581E+00 -.618E-01 0.136E+01 -.191E-03 -.552E-04 -.723E-03
0.851E+01 0.591E+01 -.263E+04 -.855E+01 -.588E+01 0.263E+04 0.420E-01 -.125E-01 0.978E+00 -.165E-03 -.194E-04 -.612E-03
0.635E+01 0.104E+02 -.263E+04 -.635E+01 -.104E+02 0.263E+04 0.911E-02 0.535E-01 0.983E+00 0.742E-04 0.486E-04 -.796E-03
-.214E+02 0.133E+02 -.261E+04 0.213E+02 -.133E+02 0.261E+04 0.642E-01 0.265E-01 0.999E+00 -.126E-04 -.159E-04 -.665E-03
-.381E+02 0.245E+02 -.261E+04 0.381E+02 -.245E+02 0.261E+04 -.283E-01 0.201E-02 0.931E+00 0.580E-04 0.143E-03 -.573E-03
-.882E+02 0.244E+02 -.249E+04 0.881E+02 -.246E+02 0.249E+04 0.673E-01 0.177E+00 0.254E+00 0.181E-03 0.766E-04 -.410E-03
-.198E+02 -.397E+02 -.262E+04 0.198E+02 0.397E+02 0.262E+04 0.197E-01 0.488E-01 0.980E+00 0.115E-03 0.177E-04 -.802E-03
-.422E+02 -.872E+02 -.246E+04 0.427E+02 0.869E+02 0.246E+04 -.483E+00 0.193E+00 -.195E+00 0.274E-03 0.766E-04 -.589E-03
-.813E+01 -.673E+02 -.259E+04 0.831E+01 0.676E+02 0.259E+04 -.191E+00 -.217E+00 0.912E+00 0.175E-03 0.102E-03 -.764E-03
-.543E+02 -.357E+02 -.259E+04 0.544E+02 0.357E+02 0.259E+04 -.129E-01 -.260E-02 0.977E+00 -.354E-04 0.314E-04 -.679E-03
-.118E+02 0.326E+02 -.229E+03 0.114E+02 -.333E+02 0.222E+03 0.741E+00 0.592E+00 0.694E+01 0.721E-06 0.858E-05 0.341E-04
-.185E+02 -.223E+02 -.238E+03 0.187E+02 0.223E+02 0.233E+03 -.109E+00 0.177E-01 0.532E+01 0.105E-04 -.990E-05 0.332E-04
0.101E+01 0.247E+02 -.308E+03 0.125E+01 -.280E+02 0.309E+03 -.319E+01 0.372E+01 -.138E+01 0.199E-04 -.138E-04 0.406E-04
-.227E+02 -.900E+02 -.340E+03 0.268E+02 0.977E+02 0.343E+03 -.406E+01 -.694E+01 -.280E+01 0.148E-04 -.842E-05 0.293E-04
-.157E+03 -.279E+03 -.176E+04 0.173E+03 0.315E+03 0.177E+04 -.154E+02 -.340E+02 -.140E+02 0.120E-04 -.125E-03 0.165E-03
0.187E+03 -.633E+02 -.188E+04 -.226E+03 0.502E+02 0.187E+04 0.402E+02 0.127E+02 0.926E+01 0.457E-04 -.758E-04 0.212E-03
-.212E+03 0.222E+03 -.177E+04 0.240E+03 -.241E+03 0.179E+04 -.293E+02 0.194E+02 -.236E+02 -.552E-04 0.957E-04 0.146E-03
0.256E+03 0.132E+03 -.175E+04 -.298E+03 -.143E+03 0.173E+04 0.411E+02 0.891E+01 0.138E+02 0.139E-03 -.209E-04 0.232E-03
-.445E+02 0.503E+02 -.193E+04 0.408E+02 -.489E+02 0.195E+04 0.553E+01 -.132E+01 -.165E+02 0.348E-04 -.136E-04 0.177E-03
-----------------------------------------------------------------------------------------------
-.353E+02 -.324E+01 0.237E+02 0.171E-12 0.242E-12 -.296E-11 0.353E+02 0.324E+01 -.236E+02 0.223E-03 -.171E-03 -.783E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.95666 6.34417 0.06813 -0.001889 0.000171 -0.125517
9.57099 8.74503 0.06810 0.004799 0.008810 -0.124333
8.18553 6.34428 0.06969 0.007823 0.004856 -0.090887
6.79955 8.74521 0.06963 0.003642 0.007578 -0.091025
12.34197 3.94348 0.06806 -0.005480 -0.000340 -0.123707
10.95684 1.54412 0.06758 0.002581 0.012869 -0.129167
9.57172 3.94361 0.06824 0.010117 0.001844 -0.118876
2.64119 1.54350 0.06741 -0.003893 0.010488 -0.143675
15.11423 8.74516 0.06954 0.002765 0.008145 -0.088289
13.72783 6.34420 0.06935 -0.005558 0.005273 -0.103318
12.34217 8.74459 0.06929 -0.004612 0.005091 -0.104792
5.41346 6.34441 0.06853 0.004569 0.003903 -0.106239
8.18545 1.54350 0.06816 0.007764 0.007495 -0.120484
6.79969 3.94355 0.06979 0.007069 0.002902 -0.085391
5.41301 1.54328 0.06945 -0.001239 0.002631 -0.100850
4.02691 3.94322 0.06940 -0.001392 -0.004048 -0.101210
12.34245 7.14414 2.34966 0.000244 -0.004680 0.049207
10.95663 4.74309 2.34960 -0.001947 -0.011618 0.048362
9.57044 7.14554 2.34889 -0.010658 0.010490 0.049315
13.73078 4.74423 2.34990 0.015176 -0.002016 0.032908
10.95631 9.54409 2.35030 -0.002643 -0.004101 0.062983
4.02900 2.34378 2.35044 0.011787 -0.003149 0.052140
8.18556 9.54428 2.34804 0.004243 0.004060 0.020043
12.34317 2.34282 2.34829 0.005557 -0.014548 0.036770
8.18188 4.74477 2.35268 -0.030383 0.011533 0.093668
6.79684 7.14135 2.35396 -0.028153 -0.025086 0.118805
5.41277 4.74452 2.35454 -0.004117 0.002849 0.100488
15.11584 7.14156 2.35292 0.021005 -0.021780 0.095787
9.57022 2.34348 2.35005 -0.004588 -0.003414 0.049177
13.72759 9.54340 2.34965 -0.007318 -0.016666 0.051422
6.79742 2.34375 2.35078 -0.016529 -0.000532 0.067038
16.50024 9.54098 2.35181 0.002312 -0.053723 0.091464
5.41691 3.13871 4.61284 -0.003878 -0.012669 0.016939
4.02936 5.53775 4.61259 -0.044810 -0.019324 -0.020095
2.64016 3.13712 4.59729 -0.032760 -0.008412 0.017396
12.33898 5.53205 4.59632 -0.010661 -0.003738 0.043403
6.80027 0.73796 4.60048 0.009230 0.007887 0.056252
10.95337 7.93471 4.60056 -0.000710 -0.008966 0.052445
4.02429 0.73653 4.59870 -0.001515 -0.000339 0.050964
13.72541 7.93889 4.59969 0.005657 0.009437 0.065809
9.56817 5.53270 4.60093 0.005107 -0.017713 0.073110
8.18350 3.14130 4.60475 0.034695 -0.007986 0.057988
6.79248 5.53920 4.62387 -0.016894 0.021745 0.094190
10.95367 3.13427 4.60271 -0.017532 0.019699 0.094855
8.18274 7.93727 4.59992 0.011569 0.009816 0.069376
1.25052 0.73646 4.59708 -0.000006 -0.001126 0.048756
5.41229 7.92590 4.62048 0.010335 -0.077365 0.205670
9.57113 0.73988 4.59587 -0.000776 -0.004977 0.060492
6.81130 3.91060 6.91894 -0.028503 -0.041143 -0.105736
5.40887 1.51719 6.90082 0.016762 0.040918 0.006743
4.01048 3.90676 6.89220 -0.014366 -0.095063 -0.162527
8.18235 1.52333 6.90878 -0.014809 0.026098 0.013746
5.39851 6.32850 6.94037 -0.065173 -0.197529 0.068771
15.09981 8.74584 6.89389 0.008076 -0.000116 0.011037
13.69924 6.33316 6.88665 -0.026833 -0.010704 -0.070764
12.33336 8.73025 6.90259 0.003058 0.015211 -0.017194
2.63619 1.52269 6.90031 0.011757 0.017365 0.001413
12.33399 3.92411 6.90132 -0.005417 -0.001062 0.007243
10.95525 1.52709 6.90604 -0.018237 0.013861 -0.016674
9.57323 3.92241 6.92620 -0.024000 0.017990 -0.000011
9.56797 8.72657 6.90305 -0.006779 0.001309 -0.022935
8.20349 6.33184 6.90771 -0.053811 -0.094708 0.168340
6.80687 8.73915 6.90076 -0.012962 -0.007874 0.011930
10.95287 6.32677 6.90588 -0.008907 -0.010427 -0.018311
8.79534 3.24430 9.22690 0.302158 -0.176279 0.200255
8.35194 5.60236 9.03338 -0.000476 0.088700 1.177039
5.70348 5.14738 9.43530 -0.927265 0.478372 -0.309901
5.48672 6.67527 9.44205 -0.044937 0.755832 0.361793
8.36037 5.64492 10.10076 0.616870 1.337183 -1.122903
5.01267 5.89430 9.12123 0.855581 -0.357828 -0.136431
8.92507 3.29738 10.22931 -1.210120 -0.199947 -0.290686
6.48400 4.22598 10.18446 -1.102079 -1.610796 -0.328634
7.79798 4.35838 10.80293 1.822305 0.159382 0.325029
-----------------------------------------------------------------------------------
total drift: 0.000049 -0.000459 -0.002457
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3428903094 eV
energy without entropy= -455.3428798000 energy(sigma->0) = -455.34288681
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.216 7.203 7.795
2 0.376 0.216 7.203 7.794
3 0.376 0.216 7.203 7.794
4 0.375 0.216 7.203 7.794
5 0.375 0.215 7.205 7.795
6 0.376 0.215 7.206 7.796
7 0.376 0.215 7.205 7.796
8 0.375 0.216 7.204 7.795
9 0.376 0.216 7.203 7.794
10 0.376 0.215 7.204 7.795
11 0.376 0.216 7.202 7.794
12 0.377 0.215 7.203 7.795
13 0.376 0.215 7.203 7.794
14 0.376 0.215 7.203 7.794
15 0.376 0.216 7.203 7.794
16 0.376 0.215 7.203 7.794
17 0.367 0.276 7.198 7.840
18 0.367 0.276 7.197 7.839
19 0.366 0.275 7.199 7.840
20 0.366 0.275 7.201 7.842
21 0.367 0.276 7.198 7.840
22 0.366 0.275 7.198 7.840
23 0.366 0.275 7.200 7.841
24 0.366 0.276 7.197 7.839
25 0.366 0.274 7.201 7.841
26 0.366 0.275 7.198 7.838
27 0.366 0.275 7.199 7.839
28 0.366 0.275 7.198 7.839
29 0.367 0.276 7.196 7.838
30 0.367 0.276 7.198 7.840
31 0.366 0.275 7.198 7.839
32 0.366 0.274 7.201 7.841
33 0.365 0.273 7.198 7.836
34 0.365 0.273 7.200 7.839
35 0.366 0.274 7.198 7.838
36 0.366 0.274 7.197 7.837
37 0.365 0.273 7.198 7.836
38 0.365 0.273 7.198 7.836
39 0.365 0.273 7.198 7.836
40 0.366 0.274 7.198 7.837
41 0.365 0.272 7.200 7.838
42 0.365 0.272 7.199 7.836
43 0.365 0.273 7.197 7.835
44 0.365 0.273 7.200 7.839
45 0.366 0.272 7.202 7.840
46 0.366 0.273 7.198 7.837
47 0.367 0.275 7.191 7.832
48 0.366 0.273 7.199 7.838
49 0.371 0.212 7.218 7.801
50 0.376 0.215 7.202 7.793
51 0.372 0.210 7.217 7.799
52 0.377 0.217 7.202 7.796
53 0.358 0.240 7.166 7.764
54 0.375 0.214 7.209 7.797
55 0.373 0.212 7.212 7.797
56 0.376 0.215 7.201 7.793
57 0.376 0.216 7.201 7.792
58 0.376 0.215 7.202 7.793
59 0.376 0.215 7.202 7.792
60 0.378 0.220 7.208 7.806
61 0.376 0.216 7.200 7.793
62 0.381 0.223 7.213 7.817
63 0.375 0.214 7.207 7.796
64 0.376 0.216 7.201 7.793
65 1.121 0.613 0.323 2.057
66 1.048 0.562 0.275 1.886
67 1.093 0.781 0.325 2.199
68 1.191 0.652 0.364 2.206
69 0.150 0.636 0.000 0.786
70 0.149 0.634 0.000 0.783
71 0.152 0.629 0.000 0.781
72 0.151 0.638 0.000 0.789
73 0.515 0.679 0.106 1.301
--------------------------------------------------
tot 29.28 21.51 462.26 513.05
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 0.000
68 0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 0.000 -0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6451.781
User time (sec): 5073.556
System time (sec): 1378.225
Elapsed time (sec): 6456.309
Maximum memory used (kb): 224872.
Average memory used (kb): N/A
Minor page faults: 203077
Major page faults: 8
Voluntary context switches: 2926