iterations/neb0_image05_iter12_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.18 03:09:51
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.658 0.661 0.002- 3 2.77 10 2.77 7 2.77 11 2.77 5 2.77 2 2.77 17 2.79 19 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 2.79 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 2.79 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 2.79 22 2.79
27 2.79
17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.76 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77
28 2.77 10 2.79 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 2.78 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 21 2.77 41 2.77 17 2.77 25 2.77 26 2.77
18 2.77 3 2.79 2 2.79 1 2.79
20 0.991 0.494 0.081- 36 2.76 35 2.76 34 2.77 28 2.77 27 2.77 22 2.77 17 2.77 24 2.77
18 2.77 16 2.79 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 2.79 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 2.78
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 33 2.77 22 2.77 43 2.77
31 2.77 16 2.79 14 2.79 12 2.79
28 0.992 0.744 0.081- 40 2.76 27 2.77 26 2.77 20 2.77 34 2.77 47 2.77 32 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 2.79 9 2.79 4 2.79 6 2.79
33 0.325 0.327 0.159- 31 2.77 43 2.77 42 2.77 22 2.77 27 2.77 37 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 27 2.76 43 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 34 2.77 44 2.77 46 2.77
33 2.78 51 2.78 58 2.80 57 2.81
36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.76 35 2.77 44 2.77 41 2.77 38 2.77 34 2.78
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 48 2.77 33 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 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 27 2.77 45 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 2.77 18 2.77 46 2.77 36 2.77 41 2.77 42 2.77
35 2.77 58 2.79 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 0.076 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 2.79 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 2.77 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 49 2.80 55 2.80
34 2.80
52 0.659 0.159 0.238- 54 2.75 49 2.75 56 2.77 60 2.77 59 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 55 2.79 54 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 0.159 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 2.79 35 2.80
36 2.81
59 0.909 0.159 0.238- 54 2.76 58 2.77 60 2.77 63 2.77 57 2.77 52 2.77 46 2.80 48 2.81
44 2.81
60 0.659 0.409 0.238- 65 2.53 49 2.76 58 2.76 59 2.77 62 2.77 52 2.77 64 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 47 2.79 54 2.79 53 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 0.99 66 2.40 60 2.53
66 0.461 0.583 0.311- 69 1.08 62 2.25 65 2.40
67 0.246 0.536 0.325- 70 1.07 72 1.43 68 1.55 53 2.78
68 0.147 0.695 0.325- 70 0.97 67 1.55 53 2.53
69 0.460 0.590 0.348- 66 1.08
70 0.145 0.614 0.314- 68 0.97 67 1.07
71 0.633 0.342 0.352- 65 0.99
72 0.365 0.438 0.351- 67 1.43
73 0.476 0.455 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)
0.657908570 0.660766320 0.002290870
0.407900510 0.910823990 0.002289520
0.407963080 0.660780400 0.002353010
0.157918840 0.910843020 0.002350820
0.907870490 0.410731910 0.002288570
0.907884210 0.160852830 0.002269730
0.658012170 0.410747060 0.002295670
0.157871710 0.160780370 0.002261990
0.907871730 0.910838150 0.002347750
0.907850300 0.660771580 0.002338950
0.657869790 0.910772810 0.002336480
0.157920340 0.660795530 0.002307880
0.657954720 0.160780670 0.002292480
0.407984390 0.410740510 0.002357510
0.407895440 0.160753870 0.002343190
0.157898550 0.410701460 0.002340940
0.741245130 0.744081000 0.080897260
0.741287210 0.494002800 0.080895410
0.491131410 0.744245020 0.080868290
0.991464850 0.494134380 0.080904420
0.491241520 0.994031000 0.080922710
0.241393570 0.244127210 0.080926990
0.241327100 0.994055780 0.080833470
0.991352170 0.244014490 0.080844850
0.490883490 0.494201170 0.081014990
0.241186320 0.743757180 0.081066070
0.241163050 0.494168810 0.081085760
0.991563400 0.743782110 0.081024500
0.741188160 0.244093340 0.080911990
0.741238210 0.993948650 0.080897250
0.491061760 0.244124410 0.080941150
0.991475110 0.993662430 0.080982480
0.325157990 0.326911510 0.158768620
0.075056990 0.576754420 0.158741610
0.074785420 0.326752920 0.158240070
0.824879760 0.576182410 0.158208880
0.574966160 0.076885800 0.158352710
0.574789600 0.826414340 0.158355220
0.324651970 0.076729290 0.158290910
0.824600320 0.826862050 0.158328050
0.574942950 0.576233960 0.158375030
0.574597230 0.327177120 0.158498410
0.324218580 0.576949310 0.159159660
0.824780900 0.326471770 0.158438900
0.324752590 0.826699090 0.158336780
0.074470580 0.076727200 0.158235550
0.075503050 0.825434580 0.159078820
0.824780570 0.077077160 0.158196530
0.410741440 0.407281000 0.238113740
0.408876880 0.158075150 0.237520460
0.158352240 0.406836240 0.237185100
0.658693760 0.158718130 0.237813120
0.157447720 0.658951800 0.238911280
0.906557410 0.910892180 0.237286650
0.905848790 0.659615890 0.237015740
0.657831200 0.909284640 0.237575950
0.158512930 0.158626080 0.237502060
0.908165600 0.408718710 0.237538090
0.908622640 0.159075010 0.237693680
0.659191640 0.408519740 0.238432930
0.408590120 0.908890110 0.237591560
0.410195500 0.659447540 0.237765540
0.158887970 0.910192530 0.237523010
0.658470040 0.658950390 0.237688860
0.624162590 0.338058710 0.318050990
0.461441210 0.583048460 0.310783720
0.246335670 0.535614830 0.324758910
0.146708690 0.695159280 0.325075850
0.459851140 0.589830530 0.347924290
0.144936620 0.613810890 0.313782830
0.633436320 0.342245330 0.351779480
0.364903990 0.438454000 0.351078760
0.475690140 0.454849040 0.371700060
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)
0.65790857 0.66076632 0.00229087
0.40790051 0.91082399 0.00228952
0.40796308 0.66078040 0.00235301
0.15791884 0.91084302 0.00235082
0.90787049 0.41073191 0.00228857
0.90788421 0.16085283 0.00226973
0.65801217 0.41074706 0.00229567
0.15787171 0.16078037 0.00226199
0.90787173 0.91083815 0.00234775
0.90785030 0.66077158 0.00233895
0.65786979 0.91077281 0.00233648
0.15792034 0.66079553 0.00230788
0.65795472 0.16078067 0.00229248
0.40798439 0.41074051 0.00235751
0.40789544 0.16075387 0.00234319
0.15789855 0.41070146 0.00234094
0.74124513 0.74408100 0.08089726
0.74128721 0.49400280 0.08089541
0.49113141 0.74424502 0.08086829
0.99146485 0.49413438 0.08090442
0.49124152 0.99403100 0.08092271
0.24139357 0.24412721 0.08092699
0.24132710 0.99405578 0.08083347
0.99135217 0.24401449 0.08084485
0.49088349 0.49420117 0.08101499
0.24118632 0.74375718 0.08106607
0.24116305 0.49416881 0.08108576
0.99156340 0.74378211 0.08102450
0.74118816 0.24409334 0.08091199
0.74123821 0.99394865 0.08089725
0.49106176 0.24412441 0.08094115
0.99147511 0.99366243 0.08098248
0.32515799 0.32691151 0.15876862
0.07505699 0.57675442 0.15874161
0.07478542 0.32675292 0.15824007
0.82487976 0.57618241 0.15820888
0.57496616 0.07688580 0.15835271
0.57478960 0.82641434 0.15835522
0.32465197 0.07672929 0.15829091
0.82460032 0.82686205 0.15832805
0.57494295 0.57623396 0.15837503
0.57459723 0.32717712 0.15849841
0.32421858 0.57694931 0.15915966
0.82478090 0.32647177 0.15843890
0.32475259 0.82669909 0.15833678
0.07447058 0.07672720 0.15823555
0.07550305 0.82543458 0.15907882
0.82478057 0.07707716 0.15819653
0.41074144 0.40728100 0.23811374
0.40887688 0.15807515 0.23752046
0.15835224 0.40683624 0.23718510
0.65869376 0.15871813 0.23781312
0.15744772 0.65895180 0.23891128
0.90655741 0.91089218 0.23728665
0.90584879 0.65961589 0.23701574
0.65783120 0.90928464 0.23757595
0.15851293 0.15862608 0.23750206
0.90816560 0.40871871 0.23753809
0.90862264 0.15907501 0.23769368
0.65919164 0.40851974 0.23843293
0.40859012 0.90889011 0.23759156
0.41019550 0.65944754 0.23776554
0.15888797 0.91019253 0.23752301
0.65847004 0.65895039 0.23768886
0.62416259 0.33805871 0.31805099
0.46144121 0.58304846 0.31078372
0.24633567 0.53561483 0.32475891
0.14670869 0.69515928 0.32507585
0.45985114 0.58983053 0.34792429
0.14493662 0.61381089 0.31378283
0.63343632 0.34224533 0.35177948
0.36490399 0.43845400 0.35107876
0.47569014 0.45484904 0.37170006
position of ions in cartesian coordinates (Angst):
10.95708960 6.34437158 0.06655530
9.57145749 8.74530928 0.06651608
8.18604741 6.34450677 0.06836062
6.80004162 8.74549200 0.06829699
12.34233909 3.94365720 0.06648848
10.95729936 1.54443423 0.06594113
9.57226928 3.94380266 0.06669475
2.64158532 1.54373850 0.06571627
15.11466609 8.74544524 0.06820780
13.72819731 6.34442208 0.06795214
12.34255778 8.74481788 0.06788038
5.41393283 6.34465204 0.06704948
8.18595649 1.54374138 0.06660208
6.80020038 3.94373977 0.06849135
5.41342611 1.54348406 0.06807532
4.02730762 3.94336483 0.06800996
12.34288422 7.14432047 2.35026063
10.95705510 4.74318564 2.35020688
9.57080806 7.14589532 2.34941898
13.73147857 4.74444901 2.35046865
10.95670459 9.54422438 2.35100001
4.02961262 2.34399618 2.35112436
8.18606618 9.54446231 2.34840738
12.34370254 2.34291390 2.34873799
8.18195416 4.74509030 2.35368097
6.79698794 7.14121130 2.35516497
5.41314964 4.74477959 2.35573701
15.11648055 7.14145067 2.35395726
9.57059669 2.34367098 2.35068857
13.72793598 9.54343370 2.35026034
6.79764295 2.34396930 2.35153574
16.50070041 9.54068554 2.35273648
5.41721075 3.13885262 4.61261156
4.02935772 5.53772830 4.61182686
2.64047638 3.13732991 4.59725591
12.33939565 5.53223612 4.59634976
6.80080386 0.73822177 4.60052837
10.95381931 7.93484700 4.60060129
4.02472827 0.73671904 4.59873293
13.72592723 7.93914570 4.59981194
9.56865741 5.53273108 4.60117682
8.18419064 3.14140288 4.60476131
6.79286730 5.53959954 4.62397222
10.95404149 3.13463044 4.60303240
8.18326290 7.93758103 4.60006557
1.25098104 0.73669897 4.59712459
5.41284883 7.92543979 4.62162362
9.57153163 0.74005912 4.59599097
6.81158990 3.91052316 6.91777878
5.40945788 1.51776424 6.90054256
4.01091099 3.90625278 6.89079955
8.18271657 1.52393783 6.90904504
5.39847232 6.32694940 6.94094924
15.10039387 8.74596401 6.89374982
13.69960027 6.33332568 6.88587923
12.33388034 8.73052916 6.90215468
2.63675227 1.52305401 6.90000800
12.33445087 3.92432739 6.90105476
10.95563100 1.52736443 6.90557502
9.57299891 3.92241697 6.92705202
9.56838277 8.72674107 6.90260819
8.20340938 6.33170926 6.90766273
6.80718031 8.73924630 6.90061665
10.95324804 6.32693586 6.90543499
8.79403829 3.24588286 9.24014880
8.34805098 5.59816075 9.02901707
5.70025183 5.14272505 9.43503007
5.48012409 6.67459682 9.44423794
8.36801809 5.66327904 10.10804026
5.00952671 5.89352733 9.11614845
8.92006350 3.28608084 10.22004283
6.47620067 4.20983184 10.19968523
7.79536052 4.36724941 10.79878376
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4537 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4238324E+04 (-0.2539725E+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 254,
dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem
Tr[quadrupol] -14252.101856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.005916 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64646730
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -408208.44979262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.96987504
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00243537
eigenvalues EBANDS = 2477.90066281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.32411280 eV
energy without entropy = 4238.32654817 energy(sigma->0) = 4238.32492459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4341514E+04 (-0.3937879E+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 254,
dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem
Tr[quadrupol] -14252.101856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.005916 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64646730
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -408208.44979262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.96987504
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00430137
eigenvalues EBANDS = -1863.61104308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.18945908 eV
energy without entropy = -103.18515771 energy(sigma->0) = -103.18802529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3231785E+03 (-0.3026452E+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 254,
dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem
Tr[quadrupol] -14252.101856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.005916 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64646730
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -408208.44979262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.96987504
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00979246
eigenvalues EBANDS = -2186.80361257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.36793474 eV
energy without entropy = -426.37772721 energy(sigma->0) = -426.37119890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8564202E+01 (-0.8455181E+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 254,
dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem
Tr[quadrupol] -14252.101856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.005916 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64646730
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -408208.44979262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.96987504
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01504300
eigenvalues EBANDS = -2195.37306487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.93213650 eV
energy without entropy = -434.94717951 energy(sigma->0) = -434.93715084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11280
total energy-change (2. order) :-0.3115681E+00 (-0.3104715E+00)
number of electron 674.0000009 magnetization 69.7959581
augmentation part 188.6626324 magnetization 54.5435945
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem
Tr[quadrupol] -14252.101856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.005916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10040E+02 rms(broyden)= 0.10040E+02
rms(prec ) = 0.10107E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64646730
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -408208.44979262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.96987504
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01521279
eigenvalues EBANDS = -2195.68480278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.24370462 eV
energy without entropy = -435.25891741 energy(sigma->0) = -435.24877555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9705
total energy-change (2. order) : 0.5574420E+02 (-0.1129993E+02)
number of electron 674.0000009 magnetization 66.4311549
augmentation part 198.5277234 magnetization 48.3829883
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.108258 electrons x Angstroem
Tr[quadrupol] -14243.305050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000343 eV
added-field ion interaction 3.757438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68213E+01 rms(broyden)= 0.68211E+01
rms(prec ) = 0.70340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0593
1.0593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.40947807
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407477.44706965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.01489884
PAW double counting = 52151.49137821 -50442.97521066
entropy T*S EENTRO = 0.00208072
eigenvalues EBANDS = -2791.40246951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.49950204 eV
energy without entropy = -379.50158276 energy(sigma->0) = -379.50019562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10134
total energy-change (2. order) :-0.1534480E+03 (-0.1889291E+02)
number of electron 674.0000009 magnetization 63.7469676
augmentation part 193.3646755 magnetization 50.5746616
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -2.540496 electrons x Angstroem
Tr[quadrupol] -14262.075084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.188817 eV
added-field ion interaction -80.596298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96364E+01 rms(broyden)= 0.96362E+01
rms(prec ) = 0.11272E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8572
1.3826 0.3319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1272.86726857
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -408262.00016009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.08957300
PAW double counting = 57361.31767885 -55698.67796093
entropy T*S EENTRO = -0.00459335
eigenvalues EBANDS = -2016.94675854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -532.94754057 eV
energy without entropy = -532.94294722 energy(sigma->0) = -532.94600945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) : 0.7197852E+02 (-0.8516264E+01)
number of electron 674.0000009 magnetization 62.2068321
augmentation part 198.6958138 magnetization 48.6252439
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.273107 electrons x Angstroem
Tr[quadrupol] -14260.724688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.151162 eV
added-field ion interaction 85.677682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70545E+01 rms(broyden)= 0.70542E+01
rms(prec ) = 0.88656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8005
1.6862 0.4829 0.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1439.17890291
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407806.69879601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.66146650
PAW double counting = 60321.00116590 -58690.92735378
entropy T*S EENTRO = -0.00095333
eigenvalues EBANDS = -2537.59086601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -460.96902188 eV
energy without entropy = -460.96806856 energy(sigma->0) = -460.96870411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10197
total energy-change (2. order) : 0.2097459E+02 (-0.4556762E+01)
number of electron 674.0000010 magnetization 59.9878057
augmentation part 200.7077131 magnetization 49.3657692
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -1.911664 electrons x Angstroem
Tr[quadrupol] -14247.413145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.106912 eV
added-field ion interaction -32.128381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64123E+01 rms(broyden)= 0.64120E+01
rms(prec ) = 0.89040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8100
2.0887 0.7132 0.3057 0.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.41709046
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407527.93966856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.32195452
PAW double counting = 61413.82001299 -59795.16508634
entropy T*S EENTRO = 0.00365138
eigenvalues EBANDS = -2666.85979431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -439.99442793 eV
energy without entropy = -439.99807931 energy(sigma->0) = -439.99564505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10479
total energy-change (2. order) : 0.3605233E+02 (-0.4697004E+01)
number of electron 674.0000009 magnetization 57.8936374
augmentation part 201.2821747 magnetization 40.4878826
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 1.450380 electrons x Angstroem
Tr[quadrupol] -14256.448935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.061541 eV
added-field ion interaction 20.048423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48694E+01 rms(broyden)= 0.48691E+01
rms(prec ) = 0.59371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7545
2.2872 0.7862 0.3099 0.2791 0.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.63926512
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407726.21339783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.24018579
PAW double counting = 62353.27529919 -60742.11974899
entropy T*S EENTRO = -0.00806898
eigenvalues EBANDS = -2479.16304311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.94209688 eV
energy without entropy = -403.93402790 energy(sigma->0) = -403.93940722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9619
total energy-change (2. order) : 0.2565780E+02 (-0.8902498E+00)
number of electron 674.0000009 magnetization 57.0425534
augmentation part 201.1428719 magnetization 42.0333188
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.297706 electrons x Angstroem
Tr[quadrupol] -14256.923988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002593 eV
added-field ion interaction -2.102545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28896E+01 rms(broyden)= 0.28895E+01
rms(prec ) = 0.32282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
1.9949 0.7809 0.7809 0.2745 0.2745 0.1134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.54724553
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407796.25363900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.75017467
PAW double counting = 62908.77980394 -61300.93069650
entropy T*S EENTRO = 0.00956458
eigenvalues EBANDS = -2358.59415730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.28429214 eV
energy without entropy = -378.29385672 energy(sigma->0) = -378.28748033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10112
total energy-change (2. order) : 0.2627886E+01 (-0.6236595E+00)
number of electron 674.0000009 magnetization 55.9418370
augmentation part 201.1074496 magnetization 40.1816395
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 0.259171 electrons x Angstroem
Tr[quadrupol] -14255.202466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001965 eV
added-field ion interaction -4.150203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22867E+01 rms(broyden)= 0.22866E+01
rms(prec ) = 0.27592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6687
1.8900 0.8727 0.8727 0.4075 0.2629 0.2629 0.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.50021466
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407770.68649246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.94292366
PAW double counting = 62185.40408858 -60567.69570573
entropy T*S EENTRO = 0.00094906
eigenvalues EBANDS = -2390.52979622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.65640651 eV
energy without entropy = -375.65735557 energy(sigma->0) = -375.65672286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) :-0.1873914E+00 (-0.2883940E+00)
number of electron 674.0000009 magnetization 54.6190255
augmentation part 200.8696023 magnetization 39.0516713
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.061678 electrons x Angstroem
Tr[quadrupol] -14255.217256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction -0.067553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14612E+01 rms(broyden)= 0.14612E+01
rms(prec ) = 0.15814E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6588
1.9790 0.8826 0.8826 0.6582 0.2717 0.2717 0.1126 0.2122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58471923
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407770.71110295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.54668649
PAW double counting = 62066.74761284 -60446.49646875
entropy T*S EENTRO = -0.00582351
eigenvalues EBANDS = -2394.91683316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.84379787 eV
energy without entropy = -375.83797436 energy(sigma->0) = -375.84185670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) :-0.2621604E+01 (-0.1144123E+00)
number of electron 674.0000009 magnetization 52.7486322
augmentation part 200.8225817 magnetization 36.6931758
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.161603 electrons x Angstroem
Tr[quadrupol] -14255.639702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000764 eV
added-field ion interaction 0.176995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11628E+01 rms(broyden)= 0.11627E+01
rms(prec ) = 0.12656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6391
2.0220 0.9473 0.9473 0.6468 0.1127 0.2873 0.2873 0.2505 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82861389
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407788.74513152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.81700247
PAW double counting = 62256.79345251 -60638.09702203
entropy T*S EENTRO = -0.01074385
eigenvalues EBANDS = -2375.45898508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.46540167 eV
energy without entropy = -378.45465782 energy(sigma->0) = -378.46182039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10676
total energy-change (2. order) :-0.5885035E+01 (-0.1353281E+00)
number of electron 674.0000009 magnetization 50.4387177
augmentation part 200.7661086 magnetization 34.0978235
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.291268 electrons x Angstroem
Tr[quadrupol] -14256.393186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002482 eV
added-field ion interaction -0.550024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13365E+01 rms(broyden)= 0.13365E+01
rms(prec ) = 0.16436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6660
2.0243 1.0570 1.0570 0.5790 0.5390 0.5390 0.2703 0.2703 0.1127 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09987686
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407815.93152564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.59067847
PAW double counting = 62338.03538178 -60719.57330287
entropy T*S EENTRO = -0.00329695
eigenvalues EBANDS = -2349.97566043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.35043685 eV
energy without entropy = -384.34713989 energy(sigma->0) = -384.34933786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11417
total energy-change (2. order) :-0.4665141E+01 (-0.2458538E+00)
number of electron 674.0000009 magnetization 47.2417573
augmentation part 200.3830669 magnetization 32.0135882
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.213010 electrons x Angstroem
Tr[quadrupol] -14257.430462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001327 eV
added-field ion interaction -0.402245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10391E+01 rms(broyden)= 0.10391E+01
rms(prec ) = 0.11877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7308
1.9873 1.3594 1.3594 1.0656 0.5794 0.5794 0.1127 0.2723 0.2723 0.2413
0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24881126
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407855.96195211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.01368759
PAW double counting = 62243.92015192 -60623.45873731
entropy T*S EENTRO = -0.00485914
eigenvalues EBANDS = -2314.18009217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01557802 eV
energy without entropy = -389.01071888 energy(sigma->0) = -389.01395831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11283
total energy-change (2. order) :-0.5518685E+01 (-0.1911051E+00)
number of electron 674.0000009 magnetization 45.8150228
augmentation part 200.1051200 magnetization 31.3885720
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.135787 electrons x Angstroem
Tr[quadrupol] -14258.266629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000539 eV
added-field ion interaction -5.118059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78999E+00 rms(broyden)= 0.78996E+00
rms(prec ) = 0.81633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7062
2.0123 1.3696 1.3696 1.1565 0.5317 0.5317 0.3960 0.1127 0.2709 0.2709
0.2461 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.53378457
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407896.36640458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.24036746
PAW double counting = 62130.10789917 -60507.75257151
entropy T*S EENTRO = 0.00050496
eigenvalues EBANDS = -2272.70525526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.53426325 eV
energy without entropy = -394.53476821 energy(sigma->0) = -394.53443157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) :-0.1570043E+01 (-0.3026159E-01)
number of electron 674.0000009 magnetization 43.4484786
augmentation part 200.0778702 magnetization 29.2826200
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.136903 electrons x Angstroem
Tr[quadrupol] -14258.691801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000548 eV
added-field ion interaction -1.892399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69365E+00 rms(broyden)= 0.69364E+00
rms(prec ) = 0.71702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7155
2.0838 1.6387 1.1452 1.1452 0.6499 0.6499 0.5886 0.1127 0.2710 0.2710
0.3086 0.2320 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.75943555
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407903.14051309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.15533547
PAW double counting = 62119.49435688 -60497.03292708
entropy T*S EENTRO = -0.00141429
eigenvalues EBANDS = -2269.74599113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.10430575 eV
energy without entropy = -396.10289147 energy(sigma->0) = -396.10383432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10935
total energy-change (2. order) :-0.2348464E+01 (-0.4783865E-01)
number of electron 674.0000009 magnetization 39.5251513
augmentation part 200.1150992 magnetization 25.9760920
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.144772 electrons x Angstroem
Tr[quadrupol] -14259.133703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000613 eV
added-field ion interaction 0.590504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67781E+00 rms(broyden)= 0.67780E+00
rms(prec ) = 0.71048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7500
2.4370 2.0841 0.8740 0.8740 0.9266 0.9266 0.6624 0.1127 0.3687 0.2722
0.2722 0.2536 0.2067 0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24227453
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407906.05693789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.65301550
PAW double counting = 62083.75646322 -60461.03792180
entropy T*S EENTRO = -0.00235406
eigenvalues EBANDS = -2270.41472069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.45276926 eV
energy without entropy = -398.45041520 energy(sigma->0) = -398.45198457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12062
total energy-change (2. order) :-0.3267698E+01 (-0.1119113E+00)
number of electron 674.0000009 magnetization 37.5611166
augmentation part 200.1617184 magnetization 25.4631907
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.211574 electrons x Angstroem
Tr[quadrupol] -14259.117852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001310 eV
added-field ion interaction -6.080840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62523E+00 rms(broyden)= 0.62522E+00
rms(prec ) = 0.66503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7374
2.4368 2.2405 0.9719 0.9719 0.9104 0.9104 0.5850 0.4276 0.1127 0.2725
0.2725 0.2869 0.2519 0.2117 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.57023387
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407909.17984910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.57930315
PAW double counting = 62008.60402896 -60385.20621152
entropy T*S EENTRO = -0.01561999
eigenvalues EBANDS = -2262.47976483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72046751 eV
energy without entropy = -401.70484752 energy(sigma->0) = -401.71526084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.1348558E+01 (-0.3275064E-01)
number of electron 674.0000009 magnetization 36.3910612
augmentation part 200.1426298 magnetization 25.1577256
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.223596 electrons x Angstroem
Tr[quadrupol] -14259.233205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001463 eV
added-field ion interaction -8.427737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58361E+00 rms(broyden)= 0.58360E+00
rms(prec ) = 0.61447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7205
2.4446 2.2684 1.0099 1.0099 0.9154 0.9154 0.5773 0.3606 0.3606 0.1127
0.3444 0.2707 0.2707 0.2404 0.2070 0.2192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.22318378
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407910.26062295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.64013605
PAW double counting = 61980.98764725 -60357.30271508
entropy T*S EENTRO = -0.01970511
eigenvalues EBANDS = -2259.74436121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.06902533 eV
energy without entropy = -403.04932023 energy(sigma->0) = -403.06245696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10713
total energy-change (2. order) :-0.8095087E+00 (-0.1256731E-01)
number of electron 674.0000009 magnetization 30.0488642
augmentation part 200.1200941 magnetization 19.3055779
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.223812 electrons x Angstroem
Tr[quadrupol] -14259.328427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001465 eV
added-field ion interaction -9.103665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55005E+00 rms(broyden)= 0.55005E+00
rms(prec ) = 0.57504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8387
3.4638 2.0822 1.4768 1.4768 0.9371 0.9371 0.6688 0.6310 0.6310 0.1127
0.3633 0.2717 0.2717 0.2751 0.2441 0.2106 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.54725283
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407910.92756148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.00490212
PAW double counting = 61977.46282294 -60353.80286257
entropy T*S EENTRO = -0.01816536
eigenvalues EBANDS = -2258.55233446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.87853404 eV
energy without entropy = -403.86036868 energy(sigma->0) = -403.87247892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14143
total energy-change (2. order) :-0.3714456E+01 (-0.2007953E+00)
number of electron 674.0000009 magnetization 25.3827681
augmentation part 200.0225059 magnetization 17.0344198
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.205497 electrons x Angstroem
Tr[quadrupol] -14259.885166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001235 eV
added-field ion interaction -8.971833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48504E+00 rms(broyden)= 0.48503E+00
rms(prec ) = 0.49535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9592
5.6963 2.0701 1.5974 1.5974 0.9269 0.9269 0.7750 0.6711 0.6711 0.4472
0.1127 0.2714 0.2714 0.3222 0.2536 0.2410 0.2043 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.67931459
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407911.05883397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.97211504
PAW double counting = 61956.98650367 -60333.82992459
entropy T*S EENTRO = -0.02096071
eigenvalues EBANDS = -2258.72861556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.59298958 eV
energy without entropy = -407.57202888 energy(sigma->0) = -407.58600268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13521
total energy-change (2. order) :-0.3249553E+01 (-0.9623522E-01)
number of electron 674.0000009 magnetization 23.5477956
augmentation part 199.9824810 magnetization 17.4564072
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.223749 electrons x Angstroem
Tr[quadrupol] -14260.072522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001465 eV
added-field ion interaction -8.433512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60771E+00 rms(broyden)= 0.60770E+00
rms(prec ) = 0.63389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9407
6.0395 2.1001 1.6337 1.6337 0.9334 0.9334 0.7620 0.6867 0.6867 0.4472
0.3258 0.2714 0.2714 0.1127 0.2526 0.2420 0.2046 0.2103 0.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.21740634
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407901.23680279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.13390307
PAW double counting = 61902.48177366 -60279.58244358
entropy T*S EENTRO = -0.03162711
eigenvalues EBANDS = -2269.23216372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84254219 eV
energy without entropy = -410.81091508 energy(sigma->0) = -410.83199982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11263
total energy-change (2. order) :-0.1375917E+01 (-0.1468232E-01)
number of electron 674.0000009 magnetization 22.3383536
augmentation part 199.9812934 magnetization 17.0808964
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.247656 electrons x Angstroem
Tr[quadrupol] -14259.850733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001794 eV
added-field ion interaction -9.334614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60543E+00 rms(broyden)= 0.60543E+00
rms(prec ) = 0.64453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8952
6.0156 2.0972 1.6284 1.6284 0.9327 0.9327 0.7655 0.6849 0.6849 0.4492
0.3266 0.2714 0.2714 0.1127 0.2532 0.2423 0.2046 0.2104 0.1451 0.0473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.31597471
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407890.61580493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.83888235
PAW double counting = 61866.19162723 -60243.31601195
entropy T*S EENTRO = -0.02623092
eigenvalues EBANDS = -2279.01430746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.21845903 eV
energy without entropy = -412.19222811 energy(sigma->0) = -412.20971539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10603
total energy-change (2. order) :-0.4254044E+00 (-0.5277379E-02)
number of electron 674.0000009 magnetization 20.0794117
augmentation part 199.9881294 magnetization 15.4105201
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.252795 electrons x Angstroem
Tr[quadrupol] -14259.726250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001870 eV
added-field ion interaction -9.528320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60802E+00 rms(broyden)= 0.60802E+00
rms(prec ) = 0.64810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8595
6.0206 2.0972 1.6302 1.6302 0.9328 0.9328 0.7651 0.6852 0.6852 0.4490
0.3264 0.2714 0.2714 0.1127 0.2533 0.2423 0.2104 0.2046 0.1492 0.0901
0.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.12219338
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407883.47451043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.42730866
PAW double counting = 61847.72414874 -60224.88808196
entropy T*S EENTRO = -0.02028100
eigenvalues EBANDS = -2285.94205272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.64386340 eV
energy without entropy = -412.62358240 energy(sigma->0) = -412.63710307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11546
total energy-change (2. order) :-0.5374361E+00 (-0.1016021E-01)
number of electron 674.0000009 magnetization 18.1474873
augmentation part 200.0028704 magnetization 14.5317330
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.244109 electrons x Angstroem
Tr[quadrupol] -14259.552332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001743 eV
added-field ion interaction -8.472597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59480E+00 rms(broyden)= 0.59480E+00
rms(prec ) = 0.62251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9129
6.3635 2.0857 1.6598 1.6598 0.9389 0.9389 0.7428 0.7428 0.7663 0.6803
0.6803 0.4611 0.1127 0.3459 0.2716 0.2716 0.2842 0.2534 0.2410 0.2087
0.2039 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.17804261
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407869.58089504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.85195000
PAW double counting = 61825.57424504 -60202.93418778
entropy T*S EENTRO = -0.00675367
eigenvalues EBANDS = -2300.67111264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.18129955 eV
energy without entropy = -413.17454588 energy(sigma->0) = -413.17904833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10937
total energy-change (2. order) :-0.4597009E+00 (-0.4931326E-02)
number of electron 674.0000009 magnetization 14.7184938
augmentation part 200.0103839 magnetization 11.8161481
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.234557 electrons x Angstroem
Tr[quadrupol] -14259.382623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001610 eV
added-field ion interaction -8.141055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57546E+00 rms(broyden)= 0.57545E+00
rms(prec ) = 0.60128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9997
7.5141 2.1025 1.7589 1.7589 1.2825 1.2825 0.9224 0.9224 0.8031 0.6645
0.6645 0.4651 0.4651 0.1127 0.2716 0.2716 0.3433 0.3122 0.2510 0.2422
0.2090 0.2041 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.50971828
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407859.41279539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.35173763
PAW double counting = 61810.24650215 -60187.73570180
entropy T*S EENTRO = 0.00576029
eigenvalues EBANDS = -2311.01363352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64100042 eV
energy without entropy = -413.64676072 energy(sigma->0) = -413.64292052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12394
total energy-change (2. order) :-0.3674929E+00 (-0.1119281E-01)
number of electron 674.0000009 magnetization 8.7217833
augmentation part 200.0256864 magnetization 6.6007128
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.219658 electrons x Angstroem
Tr[quadrupol] -14258.972443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001412 eV
added-field ion interaction -7.623958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55174E+00 rms(broyden)= 0.55174E+00
rms(prec ) = 0.59351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
10.6281 2.3913 2.3913 2.1296 1.1535 1.1535 0.8899 0.8899 0.8659 0.6394
0.6394 0.5833 0.5833 0.1127 0.3624 0.2715 0.2715 0.3112 0.2500 0.2437
0.2039 0.2089 0.2122 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.02701337
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407840.29895113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98697793
PAW double counting = 61776.95991766 -60154.44937098
entropy T*S EENTRO = 0.01737783
eigenvalues EBANDS = -2330.65886997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00849334 eV
energy without entropy = -414.02587117 energy(sigma->0) = -414.01428595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13919
total energy-change (2. order) :-0.9982729E-01 (-0.2597917E-01)
number of electron 674.0000009 magnetization 4.8846759
augmentation part 200.0740822 magnetization 3.5766069
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.183244 electrons x Angstroem
Tr[quadrupol] -14258.181532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000982 eV
added-field ion interaction -3.626414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44447E+00 rms(broyden)= 0.44446E+00
rms(prec ) = 0.48768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
14.6417 2.4343 2.4343 2.0907 1.1119 1.1119 0.9279 0.9279 0.8837 0.6411
0.6411 0.6494 0.6494 0.4119 0.1127 0.2716 0.2716 0.3390 0.2966 0.2530
0.2409 0.2090 0.2040 0.1684 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.02498673
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407801.71849096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.82136009
PAW double counting = 61722.01427876 -60099.43288006
entropy T*S EENTRO = 0.00900150
eigenvalues EBANDS = -2373.23398863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.10832063 eV
energy without entropy = -414.11732213 energy(sigma->0) = -414.11132113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13368
total energy-change (2. order) : 0.5161647E-01 (-0.1682103E-01)
number of electron 674.0000009 magnetization 4.9471633
augmentation part 200.1278671 magnetization 4.3559688
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.147279 electrons x Angstroem
Tr[quadrupol] -14257.510788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000635 eV
added-field ion interaction -3.354086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32097E+00 rms(broyden)= 0.32096E+00
rms(prec ) = 0.33836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3340
16.5986 2.3556 2.3556 2.0021 1.2502 1.2502 0.9811 0.9811 0.8023 0.8023
0.6452 0.6452 0.5867 0.5536 0.3797 0.1127 0.2716 0.2716 0.3016 0.2938
0.2497 0.2422 0.2089 0.2041 0.1702 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.29766278
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407771.68620157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71921537
PAW double counting = 61714.05762288 -60091.77205078
entropy T*S EENTRO = 0.00549581
eigenvalues EBANDS = -2403.08586059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05670416 eV
energy without entropy = -414.06219997 energy(sigma->0) = -414.05853610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.2655082E+00 (-0.5460018E-02)
number of electron 674.0000009 magnetization 5.3627838
augmentation part 200.1360667 magnetization 4.6277526
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.127056 electrons x Angstroem
Tr[quadrupol] -14257.360572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000472 eV
added-field ion interaction -2.893552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26246E+00 rms(broyden)= 0.26245E+00
rms(prec ) = 0.28661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3514
17.4668 2.3833 2.3833 1.9320 1.3837 1.3837 1.0818 1.0818 0.8014 0.8014
0.6472 0.6472 0.5749 0.5749 0.5168 0.1127 0.3513 0.2716 0.2716 0.3123
0.2642 0.2524 0.2412 0.2090 0.2040 0.1696 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.75835854
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407764.93757450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32718795
PAW double counting = 61768.84916571 -60147.16278958
entropy T*S EENTRO = 0.00473154
eigenvalues EBANDS = -2409.56870394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.32221235 eV
energy without entropy = -414.32694389 energy(sigma->0) = -414.32378953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10760
total energy-change (2. order) :-0.8076292E+00 (-0.3723734E-02)
number of electron 674.0000009 magnetization 4.6779469
augmentation part 200.1266007 magnetization 3.8140982
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.114310 electrons x Angstroem
Tr[quadrupol] -14257.138690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction -1.921157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18589E+00 rms(broyden)= 0.18588E+00
rms(prec ) = 0.19888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4059
19.2915 2.3192 2.3192 1.7746 1.6908 1.6908 1.2078 1.2078 0.8107 0.8107
0.6509 0.6509 0.6039 0.6039 0.5936 0.3803 0.1127 0.2716 0.2716 0.3206
0.2936 0.2548 0.2414 0.2414 0.2090 0.2041 0.1696 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.73084357
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407755.21116731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38470364
PAW double counting = 61818.99512024 -60197.87251433
entropy T*S EENTRO = 0.00513702
eigenvalues EBANDS = -2419.56937635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12984156 eV
energy without entropy = -415.13497859 energy(sigma->0) = -415.13155390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10999
total energy-change (2. order) :-0.9535880E+00 (-0.3612632E-02)
number of electron 674.0000009 magnetization 3.9593439
augmentation part 200.1516377 magnetization 3.2165015
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.070717 electrons x Angstroem
Tr[quadrupol] -14256.376190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction -3.298451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18193E+00 rms(broyden)= 0.18193E+00
rms(prec ) = 0.19719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4208
20.5075 2.2448 2.2448 2.0138 2.0138 1.5535 1.2018 1.2018 0.8338 0.8338
0.6543 0.6543 0.6058 0.6058 0.6048 0.4123 0.1127 0.2716 0.2716 0.3418
0.3012 0.2749 0.2487 0.2422 0.2089 0.2042 0.2012 0.1695 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.35378618
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407733.61421814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25352194
PAW double counting = 61850.21962336 -60229.64474929
entropy T*S EENTRO = 0.00323796
eigenvalues EBANDS = -2439.06204350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08342955 eV
energy without entropy = -416.08666751 energy(sigma->0) = -416.08450887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10561
total energy-change (2. order) :-0.3175145E+00 (-0.1755532E-02)
number of electron 674.0000009 magnetization 3.4634381
augmentation part 200.1734547 magnetization 2.8733774
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.040570 electrons x Angstroem
Tr[quadrupol] -14255.969998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction -2.497530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12509E+00 rms(broyden)= 0.12509E+00
rms(prec ) = 0.13702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4337
21.4987 2.2828 2.2828 2.1650 2.1650 1.4043 1.1893 1.1893 0.8858 0.8858
0.6542 0.6542 0.6385 0.6385 0.5773 0.5773 0.3802 0.1127 0.2716 0.2716
0.3156 0.3067 0.2515 0.2515 0.2412 0.2090 0.2040 0.1672 0.1703 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.15480539
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407718.65540552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83307899
PAW double counting = 61857.53303694 -60237.17118047
entropy T*S EENTRO = 0.00312510
eigenvalues EBANDS = -2454.50581642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40094405 eV
energy without entropy = -416.40406915 energy(sigma->0) = -416.40198575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10366
total energy-change (2. order) :-0.1355559E+00 (-0.8568336E-03)
number of electron 674.0000009 magnetization 3.1080255
augmentation part 200.1878383 magnetization 2.6046523
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.031676 electrons x Angstroem
Tr[quadrupol] -14255.664931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -2.139011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10259E+00 rms(broyden)= 0.10259E+00
rms(prec ) = 0.11099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4188
21.8102 2.3331 2.3331 2.1721 2.1721 1.3552 1.2008 1.2008 0.9263 0.9263
0.7090 0.7090 0.6293 0.6293 0.5851 0.5851 0.4432 0.1127 0.3577 0.2716
0.2716 0.3113 0.2855 0.2521 0.2426 0.2426 0.2090 0.2040 0.1699 0.1675
0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.51334288
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407709.32073090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.66015867
PAW double counting = 61858.17485840 -60237.83533757
entropy T*S EENTRO = 0.00147613
eigenvalues EBANDS = -2464.13767952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53649998 eV
energy without entropy = -416.53797611 energy(sigma->0) = -416.53699202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10811
total energy-change (2. order) :-0.1027074E+00 (-0.7907822E-03)
number of electron 674.0000009 magnetization 2.3034168
augmentation part 200.1885896 magnetization 1.8597849
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.031973 electrons x Angstroem
Tr[quadrupol] -14255.341472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -2.254446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85714E-01 rms(broyden)= 0.85713E-01
rms(prec ) = 0.88913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4224
22.2695 2.2558 2.2558 2.2495 2.2495 1.3022 1.3022 1.3108 1.0062 1.0062
0.8046 0.8046 0.6418 0.6418 0.6404 0.5858 0.5858 0.3832 0.1127 0.2716
0.2716 0.3242 0.3024 0.2868 0.2494 0.2417 0.2456 0.2090 0.2040 0.1698
0.1668 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.39790702
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407700.83900432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.55797059
PAW double counting = 61857.98716996 -60237.56511284
entropy T*S EENTRO = 0.00084086
eigenvalues EBANDS = -2472.58639055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63920734 eV
energy without entropy = -416.64004819 energy(sigma->0) = -416.63948762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11901
total energy-change (2. order) :-0.1222796E+00 (-0.1713025E-02)
number of electron 674.0000009 magnetization 1.2593503
augmentation part 200.1866577 magnetization 0.9616903
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.027934 electrons x Angstroem
Tr[quadrupol] -14254.779075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -1.886304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74237E-01 rms(broyden)= 0.74234E-01
rms(prec ) = 0.77380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
22.9360 2.6356 2.6356 1.8167 1.8167 1.4004 1.4004 1.3546 1.3546 1.1243
0.8423 0.8423 0.6442 0.6442 0.6506 0.6021 0.6021 0.4226 0.1127 0.3594
0.2716 0.2716 0.3170 0.3091 0.2672 0.2040 0.2090 0.2501 0.2430 0.2399
0.1698 0.1669 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.76605667
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407684.25007723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43067339
PAW double counting = 61853.44783107 -60232.85284005
entropy T*S EENTRO = -0.00054649
eigenvalues EBANDS = -2489.70999627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76148697 eV
energy without entropy = -416.76094049 energy(sigma->0) = -416.76130481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11889
total energy-change (2. order) :-0.1061918E+00 (-0.1710985E-02)
number of electron 674.0000009 magnetization 0.8302190
augmentation part 200.1918273 magnetization 0.7403139
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.020398 electrons x Angstroem
Tr[quadrupol] -14254.169061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -1.255719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81669E-01 rms(broyden)= 0.81667E-01
rms(prec ) = 0.87138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4246
23.2593 3.2895 2.1167 1.8639 1.8639 1.5589 1.5589 1.3329 1.3329 1.0797
0.8592 0.8592 0.6504 0.6504 0.6197 0.6197 0.6317 0.4868 0.1127 0.3706
0.2716 0.2716 0.3281 0.3084 0.2805 0.2476 0.2476 0.2401 0.2040 0.2090
0.2082 0.1698 0.1668 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.39665216
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407664.84801923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29046164
PAW double counting = 61844.64934750 -60223.92068075
entropy T*S EENTRO = -0.00087696
eigenvalues EBANDS = -2509.84197509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86767880 eV
energy without entropy = -416.86680183 energy(sigma->0) = -416.86738648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10833
total energy-change (2. order) :-0.5826304E-01 (-0.4531998E-03)
number of electron 674.0000009 magnetization 0.5505829
augmentation part 200.1968756 magnetization 0.5439192
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.019215 electrons x Angstroem
Tr[quadrupol] -14253.926888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -1.125556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70833E-01 rms(broyden)= 0.70832E-01
rms(prec ) = 0.74655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
23.3155 3.4099 2.0941 2.0941 1.9864 1.5088 1.5088 1.3599 1.3599 1.0221
0.8783 0.8783 0.6629 0.6629 0.6614 0.6614 0.5772 0.5772 0.3866 0.3866
0.1127 0.2716 0.2716 0.3148 0.3042 0.2701 0.2515 0.2419 0.2419 0.2090
0.2040 0.1701 0.1661 0.1671 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.52681643
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407656.78433959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21229578
PAW double counting = 61839.81814741 -60219.04067122
entropy T*S EENTRO = -0.00139657
eigenvalues EBANDS = -2518.06420603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92594184 eV
energy without entropy = -416.92454527 energy(sigma->0) = -416.92547631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11170
total energy-change (2. order) :-0.9148679E-01 (-0.5113059E-03)
number of electron 674.0000009 magnetization 0.4082769
augmentation part 200.2000809 magnetization 0.4414684
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.026316 electrons x Angstroem
Tr[quadrupol] -14253.674895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.463022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51647E-01 rms(broyden)= 0.51647E-01
rms(prec ) = 0.54191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
23.2957 3.7211 2.3146 2.3146 1.8402 1.5840 1.5840 1.4203 1.4203 1.0033
1.0033 0.8642 0.8642 0.6546 0.6546 0.6226 0.6226 0.6193 0.6193 0.3905
0.1127 0.3548 0.2716 0.2716 0.3086 0.3037 0.2669 0.2506 0.2426 0.2407
0.2090 0.2040 0.1698 0.1668 0.1668 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.18934073
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407649.04645957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10905519
PAW double counting = 61835.42457725 -60214.58017893
entropy T*S EENTRO = -0.00069228
eigenvalues EBANDS = -2525.52048295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01742862 eV
energy without entropy = -417.01673634 energy(sigma->0) = -417.01719786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12366
total energy-change (2. order) :-0.7899134E-01 (-0.1266169E-02)
number of electron 674.0000009 magnetization 0.2456681
augmentation part 200.1933541 magnetization 0.2713538
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.043206 electrons x Angstroem
Tr[quadrupol] -14253.301704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -2.273051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42897E-01 rms(broyden)= 0.42896E-01
rms(prec ) = 0.48570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4260
23.4436 4.5675 2.2981 2.2981 1.7476 1.7476 1.6960 1.3765 1.3765 1.1497
1.1497 0.8484 0.8484 0.6574 0.6574 0.6278 0.6278 0.6045 0.6045 0.4062
0.3710 0.1127 0.2716 0.2716 0.3226 0.3005 0.3005 0.2637 0.2508 0.2415
0.2415 0.2090 0.2040 0.1698 0.1668 0.1668 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.37927749
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407639.31202233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04947919
PAW double counting = 61834.27529733 -60213.28739489
entropy T*S EENTRO = -0.00010930
eigenvalues EBANDS = -2534.60835939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09641996 eV
energy without entropy = -417.09631066 energy(sigma->0) = -417.09638353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11758
total energy-change (2. order) :-0.5975048E-01 (-0.6437620E-03)
number of electron 674.0000009 magnetization 0.0048924
augmentation part 200.1885876 magnetization 0.0364903
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.055135 electrons x Angstroem
Tr[quadrupol] -14253.026452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction -2.736157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33942E-01 rms(broyden)= 0.33942E-01
rms(prec ) = 0.40936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
23.7963 5.6024 2.0779 2.0779 1.9010 1.9010 1.7178 1.3729 1.3729 1.2645
1.2645 0.8585 0.8585 0.6591 0.6591 0.6669 0.6669 0.6693 0.5971 0.5971
0.3966 0.1127 0.3641 0.2716 0.2716 0.3088 0.3088 0.2755 0.2584 0.2499
0.2430 0.2405 0.2090 0.2040 0.1698 0.1668 0.1668 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.91613772
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407631.79846254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99724631
PAW double counting = 61834.36133142 -60213.29716197
entropy T*S EENTRO = 0.00021743
eigenvalues EBANDS = -2541.74289075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15617044 eV
energy without entropy = -417.15638787 energy(sigma->0) = -417.15624292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11066
total energy-change (2. order) :-0.8569466E-01 (-0.2289924E-03)
number of electron 674.0000009 magnetization -0.2372608
augmentation part 200.1917993 magnetization -0.1683464
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.061164 electrons x Angstroem
Tr[quadrupol] -14252.908395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction -2.852874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28917E-01 rms(broyden)= 0.28917E-01
rms(prec ) = 0.33536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4842
23.9875 7.2072 2.4147 2.4147 2.0880 1.4221 1.4221 1.4985 1.4985 1.3604
1.3604 0.8710 0.8710 0.7509 0.7509 0.6546 0.6546 0.6551 0.6038 0.6038
0.4485 0.3875 0.1127 0.3513 0.2716 0.2716 0.3122 0.3016 0.2723 0.2505
0.2505 0.2418 0.2411 0.2090 0.2040 0.1698 0.1668 0.1668 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.79940023
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407627.75687070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89472177
PAW double counting = 61834.58578804 -60213.56424269
entropy T*S EENTRO = 0.00038104
eigenvalues EBANDS = -2545.60845472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24186510 eV
energy without entropy = -417.24224614 energy(sigma->0) = -417.24199211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11744
total energy-change (2. order) :-0.1074310E+00 (-0.4432761E-03)
number of electron 674.0000009 magnetization -0.1317174
augmentation part 200.1965478 magnetization -0.0334727
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.072796 electrons x Angstroem
Tr[quadrupol] -14252.770665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction -3.178190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23658E-01 rms(broyden)= 0.23657E-01
rms(prec ) = 0.26207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
23.8177 8.8745 2.5134 2.5134 2.2846 1.5418 1.5418 1.3512 1.3512 1.4104
1.4104 0.8700 0.8700 0.8550 0.8550 0.6562 0.6562 0.6387 0.6387 0.5902
0.5902 0.4048 0.1127 0.3673 0.2716 0.2716 0.3303 0.3051 0.3051 0.2691
0.2498 0.2481 0.2417 0.2417 0.2090 0.2040 0.1698 0.1668 0.1668 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47403826
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407623.34357307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76729881
PAW double counting = 61836.13204724 -60215.19233922
entropy T*S EENTRO = 0.00041201
eigenvalues EBANDS = -2549.59459209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34929613 eV
energy without entropy = -417.34970814 energy(sigma->0) = -417.34943347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11292
total energy-change (2. order) :-0.7510467E-01 (-0.1768634E-03)
number of electron 674.0000009 magnetization -0.0774682
augmentation part 200.1948539 magnetization -0.0187260
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.085254 electrons x Angstroem
Tr[quadrupol] -14252.766974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000213 eV
added-field ion interaction -3.467768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14385E-01 rms(broyden)= 0.14384E-01
rms(prec ) = 0.16206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5247
23.7831 9.8103 2.6700 2.6700 2.2294 1.6391 1.6391 1.3343 1.3343 1.4052
1.4052 0.9371 0.9371 0.8624 0.8624 0.6604 0.6604 0.6578 0.6578 0.5664
0.5664 0.5538 0.3921 0.1127 0.3641 0.2716 0.2716 0.3202 0.3072 0.3007
0.2692 0.2040 0.2090 0.2504 0.2411 0.2421 0.2464 0.1698 0.1668 0.1668
0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.18440265
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407623.57971369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69696509
PAW double counting = 61838.95772650 -60218.06067186
entropy T*S EENTRO = 0.00024977
eigenvalues EBANDS = -2549.03077119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42440080 eV
energy without entropy = -417.42465058 energy(sigma->0) = -417.42448406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10671
total energy-change (2. order) :-0.2651183E-01 (-0.5309868E-04)
number of electron 674.0000009 magnetization -0.0838433
augmentation part 200.1949921 magnetization -0.0446590
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.091128 electrons x Angstroem
Tr[quadrupol] -14252.789154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction -3.706690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85166E-02 rms(broyden)= 0.85161E-02
rms(prec ) = 0.90438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5263
23.8384 10.3655 2.8026 2.8026 1.8637 1.8637 1.6764 1.6764 1.3297 1.3297
1.2798 0.9994 0.9994 0.8622 0.8622 0.6600 0.6600 0.6858 0.6858 0.6550
0.5974 0.5974 0.4021 0.1127 0.3680 0.2716 0.2716 0.3450 0.3134 0.3016
0.2951 0.2684 0.2040 0.2090 0.2506 0.2416 0.2416 0.2461 0.1698 0.1668
0.1668 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.94545066
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407624.52707599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67253170
PAW double counting = 61839.36498158 -60218.49470691
entropy T*S EENTRO = 0.00011843
eigenvalues EBANDS = -2547.81962405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45091263 eV
energy without entropy = -417.45103107 energy(sigma->0) = -417.45095211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10617
total energy-change (2. order) :-0.1537873E-01 (-0.2946393E-04)
number of electron 674.0000009 magnetization -0.0669739
augmentation part 200.1958785 magnetization -0.0317603
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.097231 electrons x Angstroem
Tr[quadrupol] -14252.827733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000277 eV
added-field ion interaction -3.664826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63985E-02 rms(broyden)= 0.63982E-02
rms(prec ) = 0.67169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5305
23.8006 10.8994 2.7755 2.7755 2.1838 2.1838 1.6914 1.6914 1.3289 1.3289
1.1187 1.1187 0.8630 0.8630 0.9053 0.9053 0.6580 0.6580 0.6706 0.6706
0.6215 0.6215 0.5162 0.3967 0.1127 0.3683 0.2716 0.2716 0.3297 0.3065
0.3045 0.2040 0.2090 0.2765 0.2663 0.2502 0.2410 0.2421 0.2461 0.1698
0.1668 0.1668 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.98728056
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407625.35963158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65754229
PAW double counting = 61838.46584261 -60217.61376923
entropy T*S EENTRO = 0.00006411
eigenvalues EBANDS = -2547.01103207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46629136 eV
energy without entropy = -417.46635548 energy(sigma->0) = -417.46631273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9896
total energy-change (2. order) :-0.8442415E-02 (-0.1575294E-04)
number of electron 674.0000009 magnetization -0.0287673
augmentation part 200.1953357 magnetization -0.0008800
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.101669 electrons x Angstroem
Tr[quadrupol] -14252.844691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000302 eV
added-field ion interaction -3.832088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49547E-02 rms(broyden)= 0.49544E-02
rms(prec ) = 0.51903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5279
23.7339 11.3292 2.7006 2.7006 2.4342 2.4342 1.6908 1.6908 1.3329 1.3329
1.1916 1.1916 0.9707 0.9707 0.8623 0.8623 0.6585 0.6585 0.6512 0.6512
0.6653 0.5948 0.5948 0.4104 0.1127 0.3767 0.3601 0.2716 0.2716 0.3227
0.3039 0.3039 0.2040 0.2090 0.2703 0.2597 0.2501 0.2415 0.2415 0.2460
0.1698 0.1668 0.1668 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.81999299
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407626.18278879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65226249
PAW double counting = 61838.04619117 -60217.19589364
entropy T*S EENTRO = -0.00001095
eigenvalues EBANDS = -2546.02189898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47473378 eV
energy without entropy = -417.47472282 energy(sigma->0) = -417.47473013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9200
total energy-change (2. order) :-0.5069569E-02 (-0.1017807E-04)
number of electron 674.0000009 magnetization 0.0092236
augmentation part 200.1944686 magnetization 0.0255643
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.106164 electrons x Angstroem
Tr[quadrupol] -14252.873285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000330 eV
added-field ion interaction -3.684761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34921E-02 rms(broyden)= 0.34919E-02
rms(prec ) = 0.40118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5594
23.7498 11.5903 2.7941 2.2744 1.9944 1.8001 1.8001 1.7266 1.3945 1.3945
0.9263 0.9263 0.7576 0.6870 0.6870 0.6101 0.6101 0.5528 0.5528 0.4746
0.4047 0.3682 0.3383 0.1816 0.1638 0.1696 0.1660 0.1671 0.2035 0.2113
0.3101 0.3073 0.2990 0.2761 0.2761 0.2383 0.2409 0.2444 0.2529 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.96729258
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407626.93743217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65144584
PAW double counting = 61838.11389791 -60217.26168237
entropy T*S EENTRO = -0.00001365
eigenvalues EBANDS = -2545.42072342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47980335 eV
energy without entropy = -417.47978969 energy(sigma->0) = -417.47979880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8349
total energy-change (2. order) :-0.2745536E-02 (-0.4529386E-05)
number of electron 674.0000009 magnetization -0.0125887
augmentation part 200.1936326 magnetization -0.0063628
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.108162 electrons x Angstroem
Tr[quadrupol] -14252.890928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction -3.431395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27930E-02 rms(broyden)= 0.27928E-02
rms(prec ) = 0.34332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5556
23.8286 11.6859 3.0746 2.6617 1.8435 1.8435 1.7721 1.7721 1.4046 1.4046
0.9631 0.9631 0.7547 0.7547 0.7233 0.6333 0.6333 0.5876 0.5876 0.4885
0.4099 0.3642 0.3642 0.1795 0.1638 0.1696 0.1657 0.1671 0.3230 0.3128
0.2033 0.2076 0.2994 0.2869 0.2771 0.2771 0.2382 0.2524 0.2524 0.2411
0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.22064605
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407627.27318519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65195535
PAW double counting = 61838.32315062 -60217.46615275
entropy T*S EENTRO = -0.00002290
eigenvalues EBANDS = -2545.34635201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48254888 eV
energy without entropy = -417.48252598 energy(sigma->0) = -417.48254125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7954
total energy-change (2. order) :-0.2267426E-02 (-0.4030615E-05)
number of electron 674.0000009 magnetization -0.0271693
augmentation part 200.1946885 magnetization -0.0184357
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.110560 electrons x Angstroem
Tr[quadrupol] -14252.911550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000358 eV
added-field ion interaction -3.177595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22454E-02 rms(broyden)= 0.22452E-02
rms(prec ) = 0.23639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5560
23.8575 11.7920 3.5439 2.6945 1.9161 1.9161 1.6759 1.6759 1.4191 1.4191
1.3038 0.8973 0.8973 0.8247 0.6510 0.6510 0.6375 0.6375 0.6327 0.5434
0.4106 0.3759 0.3759 0.3551 0.1770 0.1638 0.1654 0.1695 0.1671 0.3263
0.3055 0.3055 0.2025 0.2069 0.2863 0.2781 0.2708 0.2380 0.2509 0.2509
0.2411 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47443070
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407627.52419696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64870127
PAW double counting = 61837.98804291 -60217.13755071
entropy T*S EENTRO = -0.00001126
eigenvalues EBANDS = -2545.34164421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48481631 eV
energy without entropy = -417.48480505 energy(sigma->0) = -417.48481255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7394
total energy-change (2. order) :-0.9576897E-03 (-0.2073789E-05)
number of electron 674.0000009 magnetization -0.0169514
augmentation part 200.1952323 magnetization -0.0062271
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.112568 electrons x Angstroem
Tr[quadrupol] -14252.951233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction -2.563606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20272E-02 rms(broyden)= 0.20271E-02
rms(prec ) = 0.21025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5426
23.8339 11.8850 3.7819 2.6783 1.9042 1.9042 1.7041 1.7041 1.4053 1.4053
1.5447 0.9095 0.9095 0.7859 0.6908 0.6908 0.6325 0.6325 0.5242 0.5242
0.5398 0.4088 0.3869 0.3698 0.3473 0.1745 0.1638 0.1651 0.1692 0.1671
0.2039 0.2080 0.3119 0.3119 0.3017 0.2785 0.2739 0.2739 0.2499 0.2499
0.2392 0.2413 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.08840626
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407627.86109211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64765824
PAW double counting = 61837.71929541 -60216.87227994
entropy T*S EENTRO = -0.00001033
eigenvalues EBANDS = -2545.61516346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48577400 eV
energy without entropy = -417.48576367 energy(sigma->0) = -417.48577056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6827
total energy-change (2. order) :-0.2808678E-03 (-0.8747456E-06)
number of electron 674.0000009 magnetization -0.0012413
augmentation part 200.1948932 magnetization 0.0064444
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.115419 electrons x Angstroem
Tr[quadrupol] -14252.729830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000390 eV
added-field ion interaction -7.105309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22366E-02 rms(broyden)= 0.22364E-02
rms(prec ) = 0.29820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5305
23.7936 11.9672 3.9293 2.6047 1.8260 1.8260 1.8896 1.8896 1.4129 1.4129
1.5257 0.8957 0.8957 0.8113 0.7669 0.7669 0.6571 0.6571 0.5831 0.5831
0.5668 0.4163 0.4076 0.3730 0.3730 0.1397 0.1638 0.1700 0.1669 0.1669
0.3322 0.2038 0.2069 0.3088 0.3088 0.3002 0.2786 0.2695 0.2695 0.2368
0.2505 0.2505 0.2414 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.54668462
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407628.20489055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64894125
PAW double counting = 61837.75474968 -60216.90663970
entropy T*S EENTRO = -0.00001995
eigenvalues EBANDS = -2540.73229215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48605487 eV
energy without entropy = -417.48603492 energy(sigma->0) = -417.48604822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6560
total energy-change (2. order) :-0.2543197E-03 (-0.5692385E-06)
number of electron 674.0000009 magnetization 0.0031509
augmentation part 200.1945026 magnetization 0.0064649
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.117590 electrons x Angstroem
Tr[quadrupol] -14252.627377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction -9.344000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14744E-02 rms(broyden)= 0.14742E-02
rms(prec ) = 0.20990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
17.0268 11.9554 4.2664 2.2709 2.2709 1.8285 1.8285 1.5375 1.0693 1.0693
0.9950 0.9950 0.8227 0.7095 0.6196 0.6196 0.5653 0.5653 0.4504 0.4289
0.1186 0.3861 0.3651 0.1639 0.1669 0.1669 0.1698 0.2062 0.3269 0.3269
0.3136 0.3136 0.2934 0.2341 0.2561 0.2424 0.2483 0.2449 0.2703 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.30797884
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407628.51976734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65046106
PAW double counting = 61837.93183943 -60217.08252368
entropy T*S EENTRO = -0.00001739
eigenvalues EBANDS = -2538.18169205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48630919 eV
energy without entropy = -417.48629180 energy(sigma->0) = -417.48630339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6550
total energy-change (2. order) :-0.2794052E-03 (-0.5725764E-06)
number of electron 674.0000009 magnetization 0.0002238
augmentation part 200.1942889 magnetization 0.0018032
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.118186 electrons x Angstroem
Tr[quadrupol] -14252.597706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000409 eV
added-field ion interaction -10.096621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13771E-02 rms(broyden)= 0.13767E-02
rms(prec ) = 0.18426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4170
17.5219 11.9552 4.2968 2.3380 2.3018 1.8310 1.8310 1.4824 1.2142 1.0073
1.0073 1.0536 0.8302 0.6580 0.6580 0.6312 0.0427 0.5295 0.5295 0.5385
0.4477 0.3682 0.3682 0.3868 0.3800 0.1639 0.1668 0.1668 0.1698 0.2058
0.3335 0.3157 0.3054 0.2960 0.2342 0.2717 0.2662 0.2561 0.2479 0.2424
0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.55535363
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407628.83320714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65195735
PAW double counting = 61837.98594487 -60217.13456438
entropy T*S EENTRO = -0.00001344
eigenvalues EBANDS = -2537.11947142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48658859 eV
energy without entropy = -417.48657516 energy(sigma->0) = -417.48658411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5541
total energy-change (2. order) :-0.2340745E-03 (-0.1484926E-06)
number of electron 674.0000009 magnetization -0.0017964
augmentation part 200.1941730 magnetization 0.0004646
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.118589 electrons x Angstroem
Tr[quadrupol] -14252.580087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000411 eV
added-field ion interaction -10.484871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11396E-02 rms(broyden)= 0.11394E-02
rms(prec ) = 0.15769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4219
18.0333 11.9572 4.3359 2.5467 2.2532 1.8823 1.8823 1.4914 1.4914 1.0076
1.0076 0.9807 0.8353 0.7331 0.7331 0.5944 0.5944 0.5507 0.5507 0.0544
0.4753 0.4054 0.3587 0.3587 0.3883 0.3519 0.1638 0.1668 0.1668 0.1698
0.2058 0.3308 0.3122 0.3039 0.2882 0.2332 0.2703 0.2661 0.2560 0.2480
0.2417 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.16710122
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407628.92643397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65187057
PAW double counting = 61837.96017355 -60217.10882365
entropy T*S EENTRO = -0.00001816
eigenvalues EBANDS = -2536.63810416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48682267 eV
energy without entropy = -417.48680451 energy(sigma->0) = -417.48681661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3863
total energy-change (2. order) :-0.1860059E-03 (-0.5746855E-07)
number of electron 674.0000009 magnetization -0.0042192
augmentation part 200.1941092 magnetization -0.0015108
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.118979 electrons x Angstroem
Tr[quadrupol] -14252.560240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -10.874370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59868E-03 rms(broyden)= 0.59826E-03
rms(prec ) = 0.68490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
17.9347 11.9539 4.6378 2.6614 2.2311 1.9620 1.9620 1.4672 1.2933 1.0988
1.0988 1.0502 0.8336 0.7430 0.7430 0.7019 0.5738 0.5738 0.5836 0.0651
0.5094 0.4416 0.3858 0.3858 0.3523 0.3523 0.1638 0.1698 0.1668 0.1668
0.3316 0.3316 0.2065 0.2271 0.3044 0.2981 0.2841 0.2706 0.2658 0.2545
0.2485 0.2427 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.77759917
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407628.96873770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65170426
PAW double counting = 61837.96742510 -60217.11630833
entropy T*S EENTRO = -0.00001506
eigenvalues EBANDS = -2536.20608805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48700867 eV
energy without entropy = -417.48699361 energy(sigma->0) = -417.48700365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3875
total energy-change (2. order) :-0.2334061E-03 (-0.6229182E-07)
number of electron 674.0000009 magnetization -0.0042141
augmentation part 200.1942008 magnetization -0.0012902
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.119145 electrons x Angstroem
Tr[quadrupol] -14252.576179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000415 eV
added-field ion interaction -10.533985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60458E-03 rms(broyden)= 0.60420E-03
rms(prec ) = 0.67507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4076
17.9237 11.9495 4.9159 2.7215 2.2167 1.8834 1.8834 1.6159 1.2853 1.2853
1.0199 1.0199 0.9502 0.8444 0.7573 0.7573 0.5804 0.5804 0.5918 0.5918
0.0631 0.4705 0.3993 0.3993 0.3618 0.3618 0.3743 0.3337 0.1638 0.1698
0.1668 0.1668 0.2052 0.2158 0.3208 0.3046 0.2965 0.2421 0.2437 0.2478
0.2562 0.2593 0.2717 0.2660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.11798270
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407629.03225535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65152026
PAW double counting = 61837.92063248 -60217.07001160
entropy T*S EENTRO = -0.00001749
eigenvalues EBANDS = -2536.48250501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48724208 eV
energy without entropy = -417.48722459 energy(sigma->0) = -417.48723625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) :-0.3256181E-03 (-0.9920514E-07)
number of electron 674.0000009 magnetization -0.0006632
augmentation part 200.1942537 magnetization 0.0017196
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.119168 electrons x Angstroem
Tr[quadrupol] -14252.609578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000415 eV
added-field ion interaction -9.824942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71657E-03 rms(broyden)= 0.71626E-03
rms(prec ) = 0.93494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
11.0592 11.0592 4.0991 2.5551 2.3814 1.6050 1.6050 1.5381 1.5381 0.9792
0.9792 1.0295 0.7608 0.7608 0.7793 0.6215 0.5890 0.5890 0.0461 0.5214
0.4077 0.3783 0.3783 0.3835 0.1639 0.1697 0.1668 0.1668 0.3454 0.3385
0.2163 0.3118 0.3097 0.2948 0.2702 0.2653 0.2388 0.2434 0.2465 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.82702536
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407629.12968188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65141925
PAW double counting = 61837.87897948 -60217.02875028
entropy T*S EENTRO = -0.00001253
eigenvalues EBANDS = -2537.09395902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48756770 eV
energy without entropy = -417.48755517 energy(sigma->0) = -417.48756352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4436
total energy-change (2. order) :-0.2554244E-03 (-0.1211998E-06)
number of electron 674.0000009 magnetization -0.0008305
augmentation part 200.1942241 magnetization 0.0002609
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.119132 electrons x Angstroem
Tr[quadrupol] -14252.660410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000415 eV
added-field ion interaction -8.755678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56158E-03 rms(broyden)= 0.56119E-03
rms(prec ) = 0.76619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
11.2060 11.2060 4.2419 2.8863 2.3011 1.8909 1.5980 1.5253 1.5253 0.9786
0.9786 1.0535 0.8049 0.8049 0.7799 0.5907 0.5907 0.5816 0.0464 0.5344
0.4999 0.3897 0.3897 0.3825 0.1639 0.1699 0.1668 0.1668 0.2154 0.3456
0.3305 0.3104 0.3104 0.3161 0.2378 0.2428 0.2449 0.2472 0.2653 0.2703
0.2934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.89628985
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407629.21743005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65152201
PAW double counting = 61837.87993189 -60217.02967701
entropy T*S EENTRO = -0.00001564
eigenvalues EBANDS = -2538.07585610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48782312 eV
energy without entropy = -417.48780749 energy(sigma->0) = -417.48781791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3275
total energy-change (2. order) :-0.1863113E-03 (-0.5095591E-07)
number of electron 674.0000009 magnetization 0.0011475
augmentation part 200.1942164 magnetization 0.0021026
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.119040 electrons x Angstroem
Tr[quadrupol] -14252.693541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000415 eV
added-field ion interaction -8.038581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41772E-03 rms(broyden)= 0.41719E-03
rms(prec ) = 0.57324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
11.3111 11.3111 4.6744 3.1510 2.2252 2.2252 1.6052 1.4782 1.4782 0.9831
0.9831 1.1068 0.8373 0.8373 0.7887 0.6975 0.6505 0.6061 0.6061 0.0450
0.5238 0.1639 0.1698 0.1668 0.1668 0.3886 0.3886 0.3769 0.3430 0.3430
0.3432 0.2147 0.3113 0.3113 0.2988 0.2873 0.2338 0.2702 0.2654 0.2472
0.2424 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.61338783
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407629.22963251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65138249
PAW double counting = 61837.88244929 -60217.03222462
entropy T*S EENTRO = -0.00001455
eigenvalues EBANDS = -2538.78076930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48800943 eV
energy without entropy = -417.48799488 energy(sigma->0) = -417.48800458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3870
total energy-change (2. order) :-0.1621061E-03 (-0.8019127E-07)
number of electron 674.0000009 magnetization -0.0014135
augmentation part 200.1941281 magnetization -0.0011815
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.119119 electrons x Angstroem
Tr[quadrupol] -14252.708489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000415 eV
added-field ion interaction -7.688479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18209E-03 rms(broyden)= 0.18083E-03
rms(prec ) = 0.19339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3046
11.8784 11.0750 5.2887 3.4513 2.3152 2.3152 1.5395 1.4567 1.4567 1.2357
1.0117 1.0117 1.0460 0.8770 0.7772 0.7133 0.7133 0.0413 0.5891 0.5891
0.5233 0.4890 0.1638 0.1700 0.1667 0.1667 0.3907 0.3907 0.3731 0.2068
0.2236 0.3437 0.3365 0.3244 0.3112 0.3112 0.2949 0.2704 0.2589 0.2653
0.2473 0.2440 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.96348939
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407629.24818852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65140234
PAW double counting = 61837.88642984 -60217.03592567
entropy T*S EENTRO = -0.00001768
eigenvalues EBANDS = -2539.11277318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48817154 eV
energy without entropy = -417.48815386 energy(sigma->0) = -417.48816565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4157
total energy-change (2. order) :-0.1678555E-03 (-0.1157914E-06)
number of electron 674.0000009 magnetization -0.0011623
augmentation part 200.1941141 magnetization -0.0004450
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.118984 electrons x Angstroem
Tr[quadrupol] -14252.723145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -7.324734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13102E-03 rms(broyden)= 0.12933E-03
rms(prec ) = 0.13645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
11.9213 10.7302 6.7667 3.4727 2.3090 2.3090 1.6635 1.3961 1.3961 1.3681
1.0290 1.0290 1.2035 0.8399 0.8399 0.6867 0.6867 0.6301 0.6301 0.6108
0.0401 0.5045 0.4434 0.3918 0.3899 0.1637 0.1699 0.1668 0.1668 0.2013
0.3616 0.2220 0.3380 0.3252 0.3160 0.3160 0.2971 0.2971 0.2422 0.2438
0.2474 0.2585 0.2702 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.32723506
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407629.21858310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65112511
PAW double counting = 61837.86443261 -60217.01387288
entropy T*S EENTRO = -0.00001512
eigenvalues EBANDS = -2539.50607302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48833939 eV
energy without entropy = -417.48832427 energy(sigma->0) = -417.48833435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.5098437E-04 (-0.4153376E-07)
number of electron 674.0000009 magnetization -0.0007295
augmentation part 200.1941117 magnetization -0.0002085
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.118976 electrons x Angstroem
Tr[quadrupol] -14252.740075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -6.969274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11436E-03 rms(broyden)= 0.11243E-03
rms(prec ) = 0.13480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
11.7472 6.6327 6.6327 3.3254 2.3778 1.9440 1.5871 1.4045 1.3326 0.9266
0.9266 1.0400 0.8707 0.8707 0.6865 0.6663 0.0120 0.6049 0.5626 0.4455
0.4455 0.4144 0.3893 0.3678 0.1637 0.1677 0.1667 0.1991 0.1991 0.3394
0.3307 0.3098 0.2973 0.2329 0.2818 0.2758 0.2651 0.2490 0.2468 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.68269518
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407629.22961236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65111256
PAW double counting = 61837.85503648 -60217.00444578
entropy T*S EENTRO = -0.00001669
eigenvalues EBANDS = -2539.85057171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48839038 eV
energy without entropy = -417.48837369 energy(sigma->0) = -417.48838481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3629
total energy-change (2. order) :-0.4483385E-04 (-0.6811827E-07)
number of electron 674.0000009 magnetization -0.0011104
augmentation part 200.1941038 magnetization -0.0008054
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.118949 electrons x Angstroem
Tr[quadrupol] -14252.756562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -6.612811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66162E-04 rms(broyden)= 0.62758E-04
rms(prec ) = 0.69081E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
11.9938 6.7555 6.7555 3.3976 2.3866 1.9542 1.7161 1.4060 1.4060 0.9156
0.9156 1.0546 0.8812 0.8812 0.6970 0.6970 0.0115 0.6139 0.5603 0.5452
0.4491 0.4491 0.3945 0.3877 0.3683 0.1636 0.1677 0.1667 0.1955 0.1955
0.3346 0.3282 0.3080 0.2975 0.2849 0.2302 0.2747 0.2648 0.2488 0.2447
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.03915796
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407629.22174232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65106050
PAW double counting = 61837.85797985 -60217.00738511
entropy T*S EENTRO = -0.00001564
eigenvalues EBANDS = -2540.21490240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48843521 eV
energy without entropy = -417.48841958 energy(sigma->0) = -417.48843000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2896
total energy-change (2. order) :-0.1451376E-04 (-0.2682700E-07)
number of electron 674.0000009 magnetization -0.0007816
augmentation part 200.1941111 magnetization -0.0004018
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.118907 electrons x Angstroem
Tr[quadrupol] -14252.755880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -6.610491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66151E-04 rms(broyden)= 0.62752E-04
rms(prec ) = 0.67514E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
12.2315 6.8274 6.8274 3.3977 2.6657 2.0011 1.9096 1.4366 1.4366 0.9220
0.9220 1.0670 0.9086 0.9086 0.8044 0.6999 0.0131 0.6277 0.5927 0.5622
0.4480 0.4480 0.1636 0.1676 0.1667 0.1951 0.1951 0.3950 0.3876 0.3773
0.3572 0.3369 0.3267 0.2260 0.2963 0.3087 0.2446 0.2446 0.2490 0.2725
0.2725 0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.04147831
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407629.20609459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65097741
PAW double counting = 61837.85954350 -60217.00895698
entropy T*S EENTRO = -0.00001624
eigenvalues EBANDS = -2540.23279307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48844973 eV
energy without entropy = -417.48843348 energy(sigma->0) = -417.48844431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2775
total energy-change (2. order) :-0.7316376E-05 (-0.2303685E-07)
number of electron 674.0000009 magnetization -0.0007816
augmentation part 200.1941111 magnetization -0.0004018
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.118894 electrons x Angstroem
Tr[quadrupol] -14252.791451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -5.900281 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.75168857
Ewald energy TEWEN = 357726.45677862
-Hartree energ DENC = -407629.20148086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65095737
PAW double counting = 61837.86490007 -60217.01432473
entropy T*S EENTRO = -0.00001613
eigenvalues EBANDS = -2540.94759327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48845704 eV
energy without entropy = -417.48844091 energy(sigma->0) = -417.48845167
--------------------------------------------------------------------------------------------------------
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 -73.8582 2 -73.8576 3 -73.8548 4 -73.8541 5 -73.8440
6 -73.8334 7 -73.8409 8 -73.8508 9 -73.8577 10 -73.8515
11 -73.8620 12 -73.8359 13 -73.8572 14 -73.8563 15 -73.8606
16 -73.8532 17 -74.3790 18 -74.3821 19 -74.3677 20 -74.3501
21 -74.3774 22 -74.3698 23 -74.3603 24 -74.3788 25 -74.3461
26 -74.3677 27 -74.3605 28 -74.3685 29 -74.3864 30 -74.3768
31 -74.3699 32 -74.3476 33 -74.3552 34 -74.3382 35 -74.3614
36 -74.3666 37 -74.3620 38 -74.3575 39 -74.3629 40 -74.3633
41 -74.3423 42 -74.3471 43 -74.3445 44 -74.3418 45 -74.3350
46 -74.3593 47 -74.3898 48 -74.3553 49 -73.8126 50 -73.8507
51 -73.8141 52 -73.8604 53 -74.1923 54 -73.8294 55 -73.8343
56 -73.8570 57 -73.8628 58 -73.8464 59 -73.8482 60 -73.8450
61 -73.8635 62 -73.8511 63 -73.8277 64 -73.8629 65 -40.2213
66 -39.3489 67 -38.9188 68 -40.5929 69 -76.8990 70 -76.8621
71 -76.7937 72 -76.4619 73 -95.2220
E-fermi : -0.1872 XC(G=0): -5.1052 alpha+bet : -5.3926
Fermi energy: -0.1872348303
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8985 1.00000
2 -21.3792 1.00000
3 -20.9502 1.00000
4 -20.8277 1.00000
5 -12.5811 1.00000
6 -9.8066 1.00000
7 -9.5434 1.00000
8 -9.2455 1.00000
9 -8.4461 1.00000
10 -7.9723 1.00000
11 -7.9691 1.00000
12 -7.9665 1.00000
13 -7.9654 1.00000
14 -7.9608 1.00000
15 -7.9596 1.00000
16 -7.6586 1.00000
17 -7.3116 1.00000
18 -7.2729 1.00000
19 -7.2625 1.00000
20 -7.0402 1.00000
21 -7.0336 1.00000
22 -7.0304 1.00000
23 -6.9185 1.00000
24 -6.8911 1.00000
25 -6.8902 1.00000
26 -6.8873 1.00000
27 -6.8752 1.00000
28 -6.8732 1.00000
29 -6.8703 1.00000
30 -6.8679 1.00000
31 -6.8620 1.00000
32 -6.4986 1.00000
33 -6.4293 1.00000
34 -6.4275 1.00000
35 -6.4037 1.00000
36 -6.1315 1.00000
37 -6.1264 1.00000
38 -6.1253 1.00000
39 -6.1249 1.00000
40 -6.1236 1.00000
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48 -6.1097 1.00000
49 -6.1086 1.00000
50 -6.0937 1.00000
51 -6.0236 1.00000
52 -6.0213 1.00000
53 -6.0142 1.00000
54 -5.9713 1.00000
55 -5.9669 1.00000
56 -5.9623 1.00000
57 -5.9582 1.00000
58 -5.9554 1.00000
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60 -5.8214 1.00000
61 -5.7700 1.00000
62 -5.7637 1.00000
63 -5.7573 1.00000
64 -5.7547 1.00000
65 -5.7482 1.00000
66 -5.6628 1.00000
67 -5.6436 1.00000
68 -5.6390 1.00000
69 -5.6367 1.00000
70 -5.6337 1.00000
71 -5.6327 1.00000
72 -5.5808 1.00000
73 -5.3107 1.00000
74 -5.2880 1.00000
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76 -5.2855 1.00000
77 -5.2823 1.00000
78 -5.2773 1.00000
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80 -5.2029 1.00000
81 -5.1849 1.00000
82 -5.1457 1.00000
83 -5.1379 1.00000
84 -5.1300 1.00000
85 -5.1295 1.00000
86 -5.1261 1.00000
87 -5.1224 1.00000
88 -5.0907 1.00000
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90 -5.0880 1.00000
91 -5.0832 1.00000
92 -5.0776 1.00000
93 -5.0748 1.00000
94 -5.0406 1.00000
95 -4.7759 1.00000
96 -4.6838 1.00000
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100 -4.6649 1.00000
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103 -4.6210 1.00000
104 -4.6206 1.00000
105 -4.6175 1.00000
106 -4.6149 1.00000
107 -4.6143 1.00000
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111 -4.6061 1.00000
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113 -4.5488 1.00000
114 -4.4801 1.00000
115 -4.4794 1.00000
116 -4.4768 1.00000
117 -4.4749 1.00000
118 -4.4725 1.00000
119 -4.3520 1.00000
120 -4.2579 1.00000
121 -4.1994 1.00000
122 -4.1920 1.00000
123 -4.1865 1.00000
124 -4.1852 1.00000
125 -4.1834 1.00000
126 -4.1817 1.00000
127 -4.1743 1.00000
128 -4.1706 1.00000
129 -4.1084 1.00000
130 -4.0988 1.00000
131 -4.0856 1.00000
132 -4.0697 1.00000
133 -4.0458 1.00000
134 -4.0364 1.00000
135 -4.0290 1.00000
136 -4.0263 1.00000
137 -4.0238 1.00000
138 -4.0181 1.00000
139 -3.9886 1.00000
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160 -3.5566 1.00000
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162 -3.4017 1.00000
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165 -3.3901 1.00000
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175 -3.2272 1.00000
176 -3.2195 1.00000
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182 -3.2000 1.00000
183 -3.1993 1.00000
184 -3.1970 1.00000
185 -3.1943 1.00000
186 -3.1934 1.00000
187 -3.1902 1.00000
188 -3.1897 1.00000
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196 -3.0714 1.00000
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198 -3.0544 1.00000
199 -3.0514 1.00000
200 -3.0448 1.00000
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203 -2.9958 1.00000
204 -2.9914 1.00000
205 -2.9900 1.00000
206 -2.9674 1.00000
207 -2.9502 1.00000
208 -2.9117 1.00000
209 -2.9036 1.00000
210 -2.9022 1.00000
211 -2.8908 1.00000
212 -2.8774 1.00000
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215 -2.8437 1.00000
216 -2.7765 1.00000
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219 -2.4970 1.00000
220 -2.4944 1.00000
221 -2.4924 1.00000
222 -2.4881 1.00000
223 -2.4853 1.00000
224 -2.4819 1.00000
225 -2.4225 1.00000
226 -2.4201 1.00000
227 -2.4168 1.00000
228 -2.4136 1.00000
229 -2.4115 1.00000
230 -2.4084 1.00000
231 -2.3729 1.00000
232 -2.3719 1.00000
233 -2.3638 1.00000
234 -2.3067 1.00000
235 -2.2976 1.00000
236 -2.2720 1.00000
237 -2.2261 1.00000
238 -2.2254 1.00000
239 -2.2157 1.00000
240 -2.2147 1.00000
241 -2.2117 1.00000
242 -2.2044 1.00000
243 -2.1334 1.00000
244 -2.1239 1.00000
245 -2.1206 1.00000
246 -2.1181 1.00000
247 -2.0881 1.00000
248 -2.0192 1.00000
249 -1.8510 1.00000
250 -1.8442 1.00000
251 -1.8415 1.00000
252 -1.8227 1.00000
253 -1.8209 1.00000
254 -1.8190 1.00000
255 -1.7863 1.00000
256 -1.7687 1.00000
257 -1.7605 1.00000
258 -1.7570 1.00000
259 -1.7470 1.00000
260 -1.7385 1.00000
261 -1.7364 1.00000
262 -1.7334 1.00000
263 -1.7120 1.00000
264 -1.7101 1.00000
265 -1.7079 1.00000
266 -1.7043 1.00000
267 -1.7012 1.00000
268 -1.6997 1.00000
269 -1.5538 1.00000
270 -1.5473 1.00000
271 -1.5425 1.00000
272 -1.5277 1.00000
273 -1.5172 1.00000
274 -1.5137 1.00000
275 -1.4924 1.00000
276 -1.4688 1.00000
277 -1.4655 1.00000
278 -1.4627 1.00000
279 -1.4470 1.00000
280 -1.4354 1.00000
281 -1.4158 1.00000
282 -1.4133 1.00000
283 -1.4094 1.00000
284 -1.4037 1.00000
285 -1.3979 1.00000
286 -1.3889 1.00000
287 -1.3811 1.00000
288 -1.2674 1.00000
289 -1.2616 1.00000
290 -1.2517 1.00000
291 -1.2467 1.00000
292 -1.2457 1.00000
293 -1.2427 1.00000
294 -1.2159 1.00000
295 -1.1498 1.00000
296 -1.1465 1.00000
297 -1.1366 1.00000
298 -0.9727 1.00000
299 -0.9433 1.00000
300 -0.9188 1.00000
301 -0.7551 1.00000
302 -0.7510 1.00000
303 -0.7301 1.00000
304 -0.7264 1.00000
305 -0.7240 1.00000
306 -0.7176 1.00000
307 -0.6715 1.00000
308 -0.6678 1.00000
309 -0.6107 1.00000
310 -0.5479 1.00000
311 -0.5287 1.00000
312 -0.5253 1.00000
313 -0.5225 1.00000
314 -0.5109 1.00000
315 -0.4541 1.00000
316 -0.4120 1.00000
317 -0.4076 1.00000
318 -0.3486 1.00002
319 -0.3264 1.00030
320 -0.3217 1.00048
321 -0.3186 1.00064
322 -0.2221 0.95905
323 -0.2062 0.79731
324 -0.1663 0.17802
325 -0.1654 0.16605
326 -0.1575 0.08279
327 -0.1492 0.02091
328 -0.1473 0.01054
329 -0.1462 0.00466
330 -0.1445 -0.00255
331 -0.1419 -0.01255
332 -0.1378 -0.02387
333 -0.1368 -0.02609
334 -0.1339 -0.03075
335 -0.1145 -0.02961
336 -0.0971 -0.01429
337 -0.0944 -0.01233
338 -0.0903 -0.00969
339 0.0430 -0.00000
340 0.0622 -0.00000
341 0.0818 -0.00000
342 0.0857 -0.00000
343 0.0870 -0.00000
344 0.0871 -0.00000
345 0.0887 -0.00000
346 0.0941 -0.00000
347 0.1049 -0.00000
348 0.1061 -0.00000
349 0.1119 -0.00000
350 0.1151 -0.00000
351 0.1173 -0.00000
352 0.1188 -0.00000
353 0.2605 -0.00000
354 0.3821 -0.00000
355 0.3828 -0.00000
356 0.3941 -0.00000
357 0.4126 -0.00000
358 0.4131 -0.00000
359 0.4199 -0.00000
360 0.5594 -0.00000
361 0.7355 -0.00000
362 0.7624 -0.00000
363 0.8151 -0.00000
364 1.8676 0.00000
365 1.8704 0.00000
366 1.8723 0.00000
367 1.8744 0.00000
368 1.8748 0.00000
369 1.8751 0.00000
370 2.0578 0.00000
371 2.1430 0.00000
372 2.1891 0.00000
373 2.1976 0.00000
374 2.2021 0.00000
375 2.2088 0.00000
376 2.2145 0.00000
377 2.2254 0.00000
378 2.3322 0.00000
379 2.3912 0.00000
380 2.3970 0.00000
381 2.4046 0.00000
382 2.4100 0.00000
383 2.4158 0.00000
384 2.4774 0.00000
385 2.5410 0.00000
386 2.5458 0.00000
387 2.5807 0.00000
388 2.8785 0.00000
389 2.8872 0.00000
390 2.8909 0.00000
391 3.3144 0.00000
392 3.4912 0.00000
393 3.5138 0.00000
394 3.5212 0.00000
395 3.5414 0.00000
396 3.5761 0.00000
397 3.7406 0.00000
398 4.3477 0.00000
399 4.4068 0.00000
400 4.5171 0.00000
401 4.5360 0.00000
402 4.5384 0.00000
403 4.5602 0.00000
404 4.8478 0.00000
405 4.9677 0.00000
406 5.2528 0.00000
407 5.3012 0.00000
408 5.3431 0.00000
409 5.3706 0.00000
410 5.4033 0.00000
411 5.4434 0.00000
412 5.4665 0.00000
413 5.5533 0.00000
414 5.7103 0.00000
415 5.8044 0.00000
416 5.8435 0.00000
417 5.8674 0.00000
418 5.8989 0.00000
419 5.9289 0.00000
420 6.0007 0.00000
421 6.0850 0.00000
422 6.2445 0.00000
423 6.3432 0.00000
424 6.3899 0.00000
425 6.4509 0.00000
426 6.4551 0.00000
427 6.4744 0.00000
428 6.4803 0.00000
429 6.5029 0.00000
430 6.6423 0.00000
431 6.7101 0.00000
432 6.7936 0.00000
433 6.8374 0.00000
434 6.8445 0.00000
435 6.8698 0.00000
436 6.8944 0.00000
437 7.0483 0.00000
438 7.1460 0.00000
439 7.1712 0.00000
440 7.1872 0.00000
441 7.2340 0.00000
442 7.2928 0.00000
443 7.3104 0.00000
444 7.3707 0.00000
445 7.3859 0.00000
446 7.4247 0.00000
447 7.4624 0.00000
448 7.4803 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.8985 1.00000
2 -21.3791 1.00000
3 -20.9501 1.00000
4 -20.8276 1.00000
5 -12.5812 1.00000
6 -9.5733 1.00000
7 -9.5332 1.00000
8 -9.2452 1.00000
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10 -8.2742 1.00000
11 -8.2692 1.00000
12 -8.2077 1.00000
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14 -7.5469 1.00000
15 -7.3839 1.00000
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27 -6.7102 1.00000
28 -6.7039 1.00000
29 -6.6745 1.00000
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31 -6.6406 1.00000
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35 -6.4652 1.00000
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38 -6.3810 1.00000
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51 -5.9927 1.00000
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60 -5.8930 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.88815
E6 (eV) : -20.0426
E8 (eV) : -17.8455
% 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 393244.33709392927.92797************ -266.10706 -179.10313 172.05331
Hartree403510.92095403257.65578************ -224.38605 -132.96118 116.07634
E(xc) -2991.93826 -2992.03735 -3010.33581 -0.19358 -0.27824 0.19147
Local ************************815426.24627 490.21792 312.93759 -278.79804
n-local 307.50282 304.01951 250.63961 -0.01884 0.63231 2.12550
augment 3337.73432 3339.01505 3447.24677 0.08190 -0.53913 -0.63487
Kinetic 9872.50152 9872.28656 10145.16623 2.30293 0.56308 -9.15456
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.85146 -39.79553 -26.91817 0.02321 0.01302 -0.00750
-------------------------------------------------------------------------------------
Total -64.90263 -63.40375 0.19196 1.92042 1.26433 1.85166
in kB -33.62327 -32.84676 0.09944 0.99489 0.65499 0.95926
external pressure = -22.12 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.484E+01 -.200E+02 -.765E+03 -.481E+01 0.196E+02 0.765E+03 -.197E-01 0.311E+00 0.151E+00 -.302E-03 0.536E-03 0.213E-02
-.355E+01 0.756E+01 -.759E+03 0.359E+01 -.752E+01 0.758E+03 -.385E-01 -.452E-01 0.559E+00 0.435E-04 0.206E-03 0.158E-02
0.274E+02 0.640E+02 -.243E+04 -.271E+02 -.645E+02 0.243E+04 -.347E+00 0.378E+00 0.115E+01 0.341E-04 0.435E-05 0.826E-03
0.348E+02 0.605E+02 -.260E+04 -.348E+02 -.605E+02 0.260E+04 0.838E-02 0.105E+00 0.104E+01 -.142E-05 0.248E-03 0.574E-03
0.776E+02 0.552E+02 -.254E+04 -.779E+02 -.558E+02 0.254E+04 0.301E+00 0.555E+00 0.135E+01 -.184E-03 0.113E-03 0.731E-03
-.296E+01 0.818E+02 -.256E+04 0.296E+01 -.818E+02 0.256E+04 -.125E-01 0.939E-02 0.760E+00 0.374E-03 0.886E-04 0.444E-03
0.334E+02 -.779E+02 -.242E+04 -.331E+02 0.783E+02 0.242E+04 -.382E+00 -.581E+00 0.191E+01 -.152E-03 0.317E-04 0.808E-03
0.189E+02 -.262E+02 -.260E+04 -.190E+02 0.265E+02 0.260E+04 0.148E+00 -.307E+00 0.101E+01 0.181E-03 0.121E-03 0.489E-03
0.542E+02 -.185E+02 -.258E+04 -.548E+02 0.186E+02 0.258E+04 0.582E+00 -.643E-01 0.136E+01 0.445E-04 -.184E-03 0.593E-03
0.855E+01 0.596E+01 -.263E+04 -.859E+01 -.594E+01 0.263E+04 0.407E-01 -.135E-01 0.981E+00 0.265E-03 -.106E-03 0.439E-03
0.657E+01 0.106E+02 -.263E+04 -.657E+01 -.107E+02 0.263E+04 0.555E-02 0.476E-01 0.985E+00 -.378E-03 0.235E-03 0.485E-03
-.211E+02 0.132E+02 -.261E+04 0.210E+02 -.132E+02 0.261E+04 0.627E-01 0.267E-01 0.100E+01 -.880E-04 -.110E-03 0.501E-03
-.382E+02 0.245E+02 -.261E+04 0.382E+02 -.245E+02 0.261E+04 -.261E-01 0.386E-03 0.935E+00 0.502E-05 0.919E-04 0.351E-03
-.882E+02 0.241E+02 -.249E+04 0.881E+02 -.242E+02 0.249E+04 0.749E-01 0.180E+00 0.271E+00 0.239E-03 -.221E-03 0.602E-03
-.198E+02 -.395E+02 -.262E+04 0.197E+02 0.395E+02 0.262E+04 0.201E-01 0.491E-01 0.983E+00 -.135E-03 -.913E-05 0.569E-03
-.421E+02 -.869E+02 -.246E+04 0.426E+02 0.866E+02 0.246E+04 -.474E+00 0.201E+00 -.194E+00 -.581E-04 -.147E-03 0.858E-03
-.812E+01 -.671E+02 -.259E+04 0.831E+01 0.673E+02 0.259E+04 -.190E+00 -.220E+00 0.916E+00 -.310E-03 0.209E-03 0.632E-03
-.541E+02 -.355E+02 -.259E+04 0.541E+02 0.355E+02 0.259E+04 -.157E-01 -.275E-02 0.982E+00 0.174E-03 -.365E-03 0.572E-03
-.116E+02 0.317E+02 -.226E+03 0.110E+02 -.325E+02 0.218E+03 0.812E+00 0.539E+00 0.760E+01 -.215E-06 0.202E-04 -.489E-04
-.176E+02 -.207E+02 -.239E+03 0.178E+02 0.208E+02 0.235E+03 -.490E-01 0.139E+00 0.505E+01 -.781E-05 -.263E-04 -.312E-04
0.622E+00 0.250E+02 -.308E+03 0.153E+01 -.281E+02 0.309E+03 -.315E+01 0.369E+01 -.139E+01 0.160E-04 -.394E-05 -.658E-04
-.224E+02 -.897E+02 -.340E+03 0.264E+02 0.973E+02 0.343E+03 -.402E+01 -.692E+01 -.285E+01 0.844E-05 -.396E-04 -.922E-04
-.156E+03 -.278E+03 -.176E+04 0.172E+03 0.313E+03 0.177E+04 -.160E+02 -.344E+02 -.140E+02 -.519E-04 -.187E-03 -.432E-03
0.185E+03 -.622E+02 -.188E+04 -.224E+03 0.490E+02 0.187E+04 0.401E+02 0.127E+02 0.956E+01 0.125E-03 -.990E-04 -.471E-03
-.209E+03 0.220E+03 -.177E+04 0.236E+03 -.240E+03 0.180E+04 -.286E+02 0.197E+02 -.250E+02 -.708E-04 0.146E-03 -.485E-03
0.256E+03 0.133E+03 -.175E+04 -.298E+03 -.145E+03 0.173E+04 0.416E+02 0.101E+02 0.130E+02 0.111E-03 0.385E-04 -.437E-03
-.486E+02 0.455E+02 -.193E+04 0.450E+02 -.442E+02 0.194E+04 0.560E+01 -.125E+01 -.169E+02 0.922E-05 -.473E-05 -.475E-03
-----------------------------------------------------------------------------------------------
-.361E+02 -.453E+01 0.255E+02 -.540E-12 -.256E-12 -.164E-10 0.361E+02 0.453E+01 -.256E+02 0.151E-03 -.152E-03 0.658E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.95709 6.34437 0.06656 -0.002084 -0.000135 -0.109675
9.57146 8.74531 0.06652 0.004836 0.008238 -0.108757
8.18605 6.34451 0.06836 0.006912 0.004688 -0.075039
6.80004 8.74549 0.06830 0.002539 0.006054 -0.074940
12.34234 3.94366 0.06649 -0.004417 0.000155 -0.107633
10.95730 1.54443 0.06594 0.002367 0.011748 -0.112037
9.57227 3.94380 0.06669 0.008448 0.002342 -0.102376
2.64159 1.54374 0.06572 -0.003335 0.011056 -0.128535
15.11467 8.74545 0.06821 0.003383 0.006845 -0.071519
13.72820 6.34442 0.06795 -0.004534 0.005531 -0.088394
12.34256 8.74482 0.06788 -0.004183 0.005238 -0.089853
5.41393 6.34465 0.06705 0.004387 0.003208 -0.088717
8.18596 1.54374 0.06660 0.007036 0.007623 -0.103993
6.80020 3.94374 0.06849 0.006137 0.003739 -0.069152
5.41343 1.54348 0.06808 -0.000776 0.002838 -0.085997
4.02731 3.94336 0.06801 -0.000126 -0.003172 -0.086136
12.34288 7.14432 2.35026 0.000343 -0.005575 0.029543
10.95706 4.74319 2.35021 -0.002402 -0.011115 0.029069
9.57081 7.14590 2.34942 -0.010922 0.007346 0.032141
13.73148 4.74445 2.35047 0.008901 -0.003918 0.009772
10.95670 9.54422 2.35100 -0.002030 -0.003605 0.043169
4.02961 2.34400 2.35112 0.007837 -0.004986 0.030148
8.18607 9.54446 2.34841 0.002749 0.005021 0.002088
12.34370 2.34291 2.34874 0.003816 -0.014861 0.019718
8.18195 4.74509 2.35368 -0.024484 0.009890 0.070716
6.79699 7.14121 2.35516 -0.024589 -0.019385 0.095547
5.41315 4.74478 2.35574 -0.002911 0.000647 0.071850
15.11648 7.14145 2.35396 0.018592 -0.016155 0.072311
9.57060 2.34367 2.35069 -0.003201 -0.004528 0.028534
13.72794 9.54343 2.35026 -0.005706 -0.015239 0.032428
6.79764 2.34397 2.35154 -0.013085 -0.001937 0.046092
16.50070 9.54069 2.35274 0.002060 -0.050157 0.071561
5.41721 3.13885 4.61261 -0.000935 -0.014123 0.019572
4.02936 5.53773 4.61183 -0.040982 -0.017478 -0.006727
2.64048 3.13733 4.59726 -0.036047 -0.010962 0.016564
12.33940 5.53224 4.59635 -0.012458 -0.003690 0.043829
6.80080 0.73822 4.60053 0.009036 0.007622 0.059626
10.95382 7.93485 4.60060 -0.000479 -0.008960 0.054664
4.02473 0.73672 4.59873 -0.001666 -0.000576 0.053446
13.72593 7.93915 4.59981 0.004892 0.009727 0.067873
9.56866 5.53273 4.60118 0.004205 -0.015958 0.075437
8.18419 3.14140 4.60476 0.034690 -0.007913 0.060535
6.79287 5.53960 4.62397 -0.017175 0.019448 0.102051
10.95404 3.13463 4.60303 -0.018803 0.018559 0.097034
8.18326 7.93758 4.60007 0.011592 0.006999 0.073964
1.25098 0.73670 4.59712 -0.000696 -0.002949 0.050170
5.41285 7.92544 4.62162 0.008366 -0.072160 0.206056
9.57153 0.74006 4.59599 0.000540 -0.006608 0.063292
6.81159 3.91052 6.91778 -0.028059 -0.040753 -0.098403
5.40946 1.51776 6.90054 0.017103 0.035272 0.008441
4.01091 3.90625 6.89080 -0.017598 -0.093107 -0.156898
8.18272 1.52394 6.90905 -0.014461 0.019259 0.005206
5.39847 6.32695 6.94095 -0.060045 -0.182815 0.048035
15.10039 8.74596 6.89375 0.007211 0.000222 0.012585
13.69960 6.33333 6.88588 -0.028248 -0.011180 -0.069405
12.33388 8.73053 6.90215 0.002420 0.016213 -0.015080
2.63675 1.52305 6.90001 0.009675 0.013721 0.003090
12.33445 3.92433 6.90105 -0.008531 -0.001107 0.009740
10.95563 1.52736 6.90558 -0.019802 0.014173 -0.013266
9.57300 3.92242 6.92705 -0.010329 0.025987 -0.024953
9.56838 8.72674 6.90261 -0.007235 0.001678 -0.021628
8.20341 6.33171 6.90766 -0.050770 -0.103001 0.195819
6.80718 8.73925 6.90062 -0.012563 -0.008290 0.012461
10.95325 6.32694 6.90543 -0.009652 -0.011025 -0.015882
8.79404 3.24588 9.24015 0.190936 -0.248215 -0.625511
8.34805 5.59816 9.02902 0.058622 0.241940 1.342276
5.70025 5.14273 9.43503 -0.995880 0.537749 -0.335210
5.48012 6.67460 9.44424 -0.062080 0.718986 0.346613
8.36802 5.66328 10.10804 0.337528 0.883752 -1.456859
5.00953 5.89353 9.11615 0.979357 -0.449864 -0.034895
8.92006 3.28608 10.22004 -1.182238 0.109215 0.560016
6.47620 4.20983 10.19969 -1.051179 -1.326055 -0.495416
7.79536 4.36725 10.79878 2.030178 0.008829 0.599803
-----------------------------------------------------------------------------------
total drift: 0.000200 -0.000477 -0.002712
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3766047566 eV
energy without entropy= -455.3765886283 energy(sigma->0) = -455.37659938
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.215 7.203 7.794
2 0.376 0.216 7.203 7.794
3 0.375 0.215 7.203 7.794
4 0.375 0.215 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 7.795
8 0.375 0.215 7.204 7.794
9 0.376 0.215 7.203 7.794
10 0.375 0.215 7.203 7.794
11 0.376 0.216 7.202 7.794
12 0.377 0.214 7.203 7.794
13 0.376 0.215 7.203 7.794
14 0.376 0.215 7.203 7.794
15 0.376 0.216 7.202 7.794
16 0.375 0.215 7.203 7.794
17 0.367 0.276 7.197 7.840
18 0.367 0.275 7.196 7.838
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 0.275 7.197 7.838
25 0.365 0.274 7.201 7.840
26 0.366 0.275 7.197 7.838
27 0.366 0.274 7.199 7.839
28 0.366 0.275 7.198 7.839
29 0.366 0.275 7.196 7.837
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 0.366 0.273 7.200 7.839
35 0.366 0.274 7.198 7.838
36 0.366 0.274 7.197 7.838
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 0.366 0.273 7.197 7.836
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 0.373 0.210 7.217 7.800
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 7.793
58 0.376 0.215 7.202 7.793
59 0.376 0.215 7.202 7.792
60 0.378 0.219 7.209 7.806
61 0.376 0.216 7.200 7.793
62 0.381 0.223 7.212 7.817
63 0.375 0.214 7.207 7.796
64 0.376 0.216 7.201 7.793
65 1.153 0.650 0.345 2.147
66 1.035 0.547 0.266 1.848
67 1.085 0.763 0.318 2.167
68 1.189 0.650 0.363 2.202
69 0.151 0.633 0.000 0.784
70 0.149 0.634 0.000 0.783
71 0.152 0.630 0.000 0.781
72 0.151 0.637 0.000 0.788
73 0.516 0.678 0.105 1.299
--------------------------------------------------
tot 29.29 21.50 462.26 513.05
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): 5782.026
User time (sec): 4472.537
System time (sec): 1309.488
Elapsed time (sec): 5786.523
Maximum memory used (kb): 221708.
Average memory used (kb): N/A
Minor page faults: 217041
Major page faults: 0
Voluntary context switches: 3557