./iterations/neb0_image05_iter2_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 2024.09.16 11:30:10
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 0.003- 10 2.77 3 2.77 11 2.77 7 2.77 5 2.77 2 2.77 17 2.77 19 2.77
18 2.77
2 0.408 0.911 0.003- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.77 19 2.77
21 2.77
3 0.408 0.661 0.003- 1 2.77 14 2.77 2 2.77 7 2.77 12 2.77 4 2.77 19 2.77 25 2.77
26 2.77
4 0.158 0.911 0.003- 8 2.77 2 2.77 6 2.77 9 2.77 12 2.77 3 2.77 23 2.77 32 2.77
26 2.77
5 0.908 0.411 0.003- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 24 2.77 18 2.77
20 2.77
6 0.908 0.161 0.003- 5 2.77 7 2.77 8 2.77 13 2.77 4 2.77 9 2.77 24 2.77 29 2.77
32 2.77
7 0.658 0.411 0.003- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.77 29 2.77
25 2.77
8 0.158 0.161 0.003- 4 2.77 6 2.77 16 2.77 5 2.77 2 2.77 15 2.77 24 2.77 23 2.77
22 2.77
9 0.908 0.911 0.003- 13 2.77 6 2.77 11 2.77 12 2.77 4 2.77 10 2.77 30 2.77 32 2.77
28 2.77
10 0.908 0.661 0.003- 1 2.77 11 2.77 5 2.77 16 2.77 12 2.77 9 2.77 17 2.77 20 2.77
28 2.77
11 0.658 0.911 0.003- 2 2.77 1 2.77 15 2.77 10 2.77 13 2.77 9 2.77 30 2.77 17 2.77
21 2.77
12 0.158 0.661 0.003- 9 2.77 3 2.77 4 2.77 10 2.77 14 2.77 16 2.77 26 2.77 28 2.77
27 2.77
13 0.658 0.161 0.003- 9 2.77 14 2.77 6 2.77 7 2.77 11 2.77 15 2.77 29 2.77 30 2.77
31 2.77
14 0.408 0.411 0.003- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 25 2.77 31 2.77
27 2.77
15 0.408 0.161 0.003- 2 2.77 11 2.77 16 2.77 8 2.77 14 2.77 13 2.77 22 2.77 31 2.77
21 2.77
16 0.158 0.411 0.003- 8 2.77 15 2.77 5 2.77 10 2.77 12 2.77 14 2.77 20 2.77 22 2.77
27 2.77
17 0.741 0.744 0.081- 40 2.76 38 2.77 36 2.77 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77
28 2.77 10 2.77 11 2.77 1 2.77
18 0.741 0.494 0.081- 36 2.76 41 2.76 29 2.77 24 2.77 17 2.77 19 2.77 20 2.77 25 2.77
7 2.77 5 2.77 1 2.77 44 2.77
19 0.491 0.744 0.081- 38 2.76 45 2.77 23 2.77 21 2.77 17 2.77 18 2.77 25 2.77 26 2.77
3 2.77 2 2.77 1 2.77 41 2.77
20 0.991 0.494 0.081- 36 2.76 35 2.77 28 2.77 27 2.77 22 2.77 17 2.77 24 2.77 18 2.77
16 2.77 10 2.77 5 2.77 34 2.78
21 0.491 0.994 0.081- 39 2.77 37 2.77 19 2.77 23 2.77 30 2.77 17 2.77 22 2.77 31 2.77
2 2.77 11 2.77 15 2.77 38 2.77
22 0.241 0.244 0.081- 35 2.76 39 2.77 31 2.77 27 2.77 20 2.77 21 2.77 23 2.77 24 2.77
15 2.77 16 2.77 8 2.77 33 2.78
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 2.77 4 2.77 2 2.77 8 2.77
24 0.991 0.244 0.081- 35 2.76 44 2.77 46 2.77 18 2.77 23 2.77 29 2.77 22 2.77 20 2.77
32 2.77 6 2.77 8 2.77 5 2.77
25 0.491 0.494 0.081- 41 2.76 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.77 42 2.77
14 2.77 3 2.77 7 2.77 43 2.79
26 0.241 0.744 0.081- 45 2.76 27 2.77 28 2.77 25 2.77 32 2.77 19 2.77 23 2.77 12 2.77
3 2.77 4 2.77 47 2.77 43 2.79
27 0.241 0.494 0.081- 26 2.77 28 2.77 20 2.77 25 2.77 22 2.77 31 2.77 16 2.77 12 2.77
14 2.77 34 2.78 33 2.78 43 2.78
28 0.991 0.744 0.081- 40 2.77 27 2.77 26 2.77 20 2.77 32 2.77 17 2.77 30 2.77 12 2.77
10 2.77 9 2.77 47 2.77 34 2.78
29 0.741 0.244 0.081- 44 2.76 48 2.76 18 2.77 31 2.77 24 2.77 30 2.77 25 2.77 32 2.77
42 2.77 13 2.77 7 2.77 6 2.77
30 0.741 0.994 0.081- 48 2.76 37 2.77 40 2.77 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77
28 2.77 11 2.77 9 2.77 13 2.77
31 0.491 0.244 0.081- 42 2.77 37 2.77 22 2.77 25 2.77 27 2.77 21 2.77 29 2.77 30 2.77
15 2.77 14 2.77 13 2.77 33 2.77
32 0.991 0.994 0.081- 46 2.76 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 24 2.77 29 2.77
9 2.77 4 2.77 6 2.77 47 2.79
33 0.325 0.327 0.159- 42 2.76 43 2.76 37 2.77 34 2.77 31 2.77 39 2.78 35 2.78 22 2.78
27 2.78 51 2.79 50 2.81 49 2.81
34 0.075 0.577 0.159- 43 2.76 47 2.76 33 2.77 40 2.78 35 2.78 27 2.78 36 2.78 20 2.78
28 2.78 55 2.79 51 2.80 53 2.81
35 0.075 0.326 0.158- 24 2.76 22 2.76 20 2.77 36 2.77 39 2.77 44 2.77 46 2.77 34 2.78
33 2.78 51 2.79 58 2.81 57 2.81
36 0.825 0.576 0.158- 18 2.76 20 2.76 35 2.77 44 2.77 17 2.77 41 2.77 38 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.575 0.077 0.158- 30 2.77 21 2.77 40 2.77 31 2.77 33 2.77 48 2.77 42 2.77 39 2.78
38 2.78 52 2.80 50 2.80 56 2.81
38 0.574 0.826 0.158- 19 2.76 17 2.77 45 2.77 40 2.77 41 2.77 21 2.77 36 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.324 0.077 0.158- 23 2.76 21 2.77 22 2.77 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 0.824 0.827 0.158- 17 2.76 28 2.77 30 2.77 37 2.77 38 2.77 47 2.77 34 2.78 48 2.78
36 2.78 54 2.79 55 2.80 56 2.81
41 0.575 0.576 0.158- 25 2.76 42 2.76 18 2.76 36 2.77 44 2.77 19 2.77 38 2.77 45 2.77
43 2.78 62 2.80 64 2.81 60 2.82
42 0.574 0.327 0.159- 33 2.76 41 2.76 31 2.77 43 2.77 44 2.77 25 2.77 29 2.77 37 2.77
48 2.78 49 2.80 60 2.81 52 2.81
43 0.324 0.577 0.159- 34 2.76 47 2.76 33 2.76 42 2.77 45 2.77 41 2.78 27 2.78 25 2.79
26 2.79 62 2.80 53 2.82 49 2.82
44 0.825 0.326 0.158- 29 2.76 48 2.76 24 2.77 46 2.77 36 2.77 42 2.77 41 2.77 18 2.77
35 2.77 58 2.80 60 2.81 59 2.81
45 0.324 0.826 0.158- 26 2.76 19 2.77 23 2.77 47 2.77 38 2.77 43 2.77 39 2.77 41 2.77
46 2.77 63 2.80 61 2.80 62 2.81
46 0.074 0.076 0.158- 32 2.76 23 2.76 48 2.77 44 2.77 24 2.77 45 2.77 39 2.77 35 2.77
47 2.78 57 2.80 63 2.80 59 2.81
47 0.075 0.826 0.159- 34 2.76 43 2.76 45 2.77 28 2.77 40 2.77 26 2.77 46 2.78 48 2.78
32 2.79 54 2.80 63 2.80 53 2.81
48 0.824 0.077 0.158- 32 2.76 30 2.76 44 2.76 29 2.76 46 2.77 37 2.77 42 2.78 40 2.78
47 2.78 54 2.80 52 2.81 59 2.81
49 0.410 0.407 0.238- 52 2.76 60 2.77 50 2.78 62 2.79 51 2.80 42 2.80 33 2.81 53 2.81
43 2.82
50 0.409 0.158 0.238- 56 2.76 61 2.76 57 2.77 51 2.77 52 2.77 49 2.78 39 2.80 37 2.80
33 2.81
51 0.158 0.407 0.238- 57 2.76 58 2.76 50 2.77 35 2.79 33 2.79 55 2.80 53 2.80 49 2.80
34 2.80
52 0.659 0.158 0.238- 54 2.74 49 2.76 56 2.77 59 2.77 50 2.77 60 2.78 37 2.80 48 2.81
42 2.81
53 0.157 0.660 0.239- 68 2.51 67 2.74 54 2.78 63 2.78 55 2.79 51 2.80 62 2.81 34 2.81
49 2.81 47 2.81 43 2.82
54 0.906 0.911 0.237- 52 2.74 59 2.76 56 2.77 53 2.78 55 2.79 40 2.79 63 2.80 47 2.80
48 2.80
55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.79 53 2.79 54 2.79 34 2.79 51 2.80
40 2.80
56 0.657 0.909 0.238- 50 2.76 55 2.76 61 2.76 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.158 0.158 0.238- 63 2.75 51 2.76 59 2.77 61 2.77 50 2.77 58 2.77 46 2.80 39 2.80
35 2.81
58 0.908 0.408 0.238- 60 2.75 51 2.76 59 2.77 55 2.77 64 2.77 57 2.77 44 2.80 35 2.81
36 2.81
59 0.908 0.159 0.238- 54 2.76 60 2.76 58 2.77 63 2.77 57 2.77 52 2.77 46 2.81 48 2.81
44 2.81
60 0.659 0.409 0.238- 65 2.42 58 2.75 59 2.76 64 2.77 49 2.77 62 2.77 52 2.78 44 2.81
42 2.81 41 2.82
61 0.408 0.909 0.238- 62 2.75 63 2.76 50 2.76 56 2.76 57 2.77 64 2.77 38 2.80 45 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.30 64 2.75 61 2.75 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 53 2.78 62 2.78 54 2.80 45 2.80 47 2.80
46 2.80
64 0.658 0.659 0.238- 62 2.75 55 2.75 60 2.77 58 2.77 56 2.77 61 2.77 41 2.81 36 2.81
38 2.81
65 0.627 0.336 0.313- 71 1.23 60 2.42
66 0.463 0.588 0.313- 69 0.97 62 2.30
67 0.241 0.545 0.324- 70 0.93 68 1.45 72 1.47 53 2.74
68 0.152 0.694 0.324- 70 0.90 67 1.45 53 2.51
69 0.462 0.565 0.345- 66 0.97
70 0.153 0.615 0.316- 68 0.90 67 0.93
71 0.627 0.356 0.355- 65 1.23
72 0.374 0.454 0.348- 67 1.47
73 0.478 0.449 0.370-
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)
0.657597800 0.660533350 0.002780900
0.407597600 0.910534250 0.002780920
0.407598970 0.660533090 0.002781990
0.157597630 0.910535060 0.002781870
0.907596970 0.410532080 0.002780750
0.907597550 0.160534750 0.002780440
0.657599850 0.410532650 0.002780960
0.157596900 0.160533190 0.002780410
0.907596860 0.910534710 0.002781800
0.907596570 0.660532950 0.002781810
0.657596880 0.910533170 0.002781740
0.157597640 0.660533850 0.002780930
0.657598670 0.160533000 0.002780800
0.407599570 0.410532460 0.002782010
0.407597320 0.160532670 0.002781840
0.157597220 0.410531650 0.002781800
0.740930220 0.743865330 0.080694930
0.740931420 0.493863360 0.080694650
0.490928440 0.743868310 0.080694320
0.990935440 0.493867100 0.080695540
0.490930410 0.993864120 0.080695400
0.240933780 0.243866720 0.080695580
0.240932010 0.993864270 0.080693520
0.990931290 0.243864570 0.080693750
0.490921930 0.493867520 0.080697670
0.240929030 0.743857580 0.080698280
0.240927910 0.493868110 0.080699220
0.990937530 0.743858020 0.080697620
0.740928580 0.243865840 0.080695130
0.740929980 0.993862610 0.080694860
0.490926620 0.243866400 0.080696010
0.990934990 0.993856270 0.080696580
0.324957840 0.326713470 0.158875780
0.074963050 0.576721830 0.159018910
0.074523170 0.326481850 0.158274670
0.824551310 0.575961450 0.158241960
0.574601760 0.076610650 0.158395210
0.574438880 0.826231000 0.158393880
0.324322020 0.076516230 0.158333310
0.824233740 0.826596020 0.158349730
0.574527050 0.576142950 0.158361160
0.574075500 0.327036160 0.158561320
0.323986030 0.576555960 0.159225920
0.824537080 0.326120530 0.158416960
0.324425470 0.826371910 0.158353070
0.074153250 0.076451820 0.158270650
0.074827750 0.825744500 0.158854030
0.824487830 0.076860440 0.158213620
0.410425110 0.407229020 0.238472770
0.408616870 0.157524150 0.237630080
0.157726130 0.407128800 0.237545410
0.658613850 0.158087530 0.237730630
0.156685320 0.660176120 0.238805860
0.906067490 0.910765550 0.237347860
0.905530520 0.659392870 0.237230970
0.657459220 0.909021000 0.237721600
0.158166090 0.158260660 0.237617280
0.907805340 0.408470530 0.237648570
0.908328190 0.158807780 0.237855460
0.659369780 0.408588680 0.238084010
0.408256460 0.908703140 0.237734750
0.410212090 0.659345800 0.237926230
0.158613590 0.910060360 0.237587940
0.658179870 0.658721460 0.237839310
0.627432030 0.335675260 0.313430560
0.462834120 0.587655510 0.313274670
0.241242490 0.544565380 0.324341590
0.151507490 0.694442250 0.324175640
0.462123510 0.565485050 0.345421370
0.153016660 0.615183410 0.316136580
0.627371080 0.356200150 0.355184850
0.374330240 0.454253500 0.347592140
0.478185340 0.449099680 0.369671030
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)
0.65759780 0.66053335 0.00278090
0.40759760 0.91053425 0.00278092
0.40759897 0.66053309 0.00278199
0.15759763 0.91053506 0.00278187
0.90759697 0.41053208 0.00278075
0.90759755 0.16053475 0.00278044
0.65759985 0.41053265 0.00278096
0.15759690 0.16053319 0.00278041
0.90759686 0.91053471 0.00278180
0.90759657 0.66053295 0.00278181
0.65759688 0.91053317 0.00278174
0.15759764 0.66053385 0.00278093
0.65759867 0.16053300 0.00278080
0.40759957 0.41053246 0.00278201
0.40759732 0.16053267 0.00278184
0.15759722 0.41053165 0.00278180
0.74093022 0.74386533 0.08069493
0.74093142 0.49386336 0.08069465
0.49092844 0.74386831 0.08069432
0.99093544 0.49386710 0.08069554
0.49093041 0.99386412 0.08069540
0.24093378 0.24386672 0.08069558
0.24093201 0.99386427 0.08069352
0.99093129 0.24386457 0.08069375
0.49092193 0.49386752 0.08069767
0.24092903 0.74385758 0.08069828
0.24092791 0.49386811 0.08069922
0.99093753 0.74385802 0.08069762
0.74092858 0.24386584 0.08069513
0.74092998 0.99386261 0.08069486
0.49092662 0.24386640 0.08069601
0.99093499 0.99385627 0.08069658
0.32495784 0.32671347 0.15887578
0.07496305 0.57672183 0.15901891
0.07452317 0.32648185 0.15827467
0.82455131 0.57596145 0.15824196
0.57460176 0.07661065 0.15839521
0.57443888 0.82623100 0.15839388
0.32432202 0.07651623 0.15833331
0.82423374 0.82659602 0.15834973
0.57452705 0.57614295 0.15836116
0.57407550 0.32703616 0.15856132
0.32398603 0.57655596 0.15922592
0.82453708 0.32612053 0.15841696
0.32442547 0.82637191 0.15835307
0.07415325 0.07645182 0.15827065
0.07482775 0.82574450 0.15885403
0.82448783 0.07686044 0.15821362
0.41042511 0.40722902 0.23847277
0.40861687 0.15752415 0.23763008
0.15772613 0.40712880 0.23754541
0.65861385 0.15808753 0.23773063
0.15668532 0.66017612 0.23880586
0.90606749 0.91076555 0.23734786
0.90553052 0.65939287 0.23723097
0.65745922 0.90902100 0.23772160
0.15816609 0.15826066 0.23761728
0.90780534 0.40847053 0.23764857
0.90832819 0.15880778 0.23785546
0.65936978 0.40858868 0.23808401
0.40825646 0.90870314 0.23773475
0.41021209 0.65934580 0.23792623
0.15861359 0.91006036 0.23758794
0.65817987 0.65872146 0.23783931
0.62743203 0.33567526 0.31343056
0.46283412 0.58765551 0.31327467
0.24124249 0.54456538 0.32434159
0.15150749 0.69444225 0.32417564
0.46212351 0.56548505 0.34542137
0.15301666 0.61518341 0.31613658
0.62737108 0.35620015 0.35518485
0.37433024 0.45425350 0.34759214
0.47818534 0.44909968 0.36967103
position of ions in cartesian coordinates (Angst):
10.95235266 6.34213471 0.08079186
9.56649300 8.74252734 0.08079244
8.18063960 6.34213221 0.08082352
6.79477324 8.74253511 0.08082004
12.33819885 3.94173852 0.08078750
10.95235793 1.54138017 0.08077849
9.56650935 3.94174400 0.08079360
2.63716830 1.54136519 0.08077762
15.10993653 8.74253175 0.08081800
13.72406140 6.34213087 0.08081829
12.33820362 8.74251697 0.08081626
5.40890448 6.34213951 0.08079273
8.18063605 1.54136337 0.08078895
6.79478061 3.94174217 0.08082410
5.40889467 1.54136020 0.08081917
4.02302547 3.94173440 0.08081800
12.33819729 7.14224971 2.34438246
10.95233751 4.74184681 2.34437432
9.56646948 7.14227832 2.34436473
13.72412740 4.74188272 2.34440018
10.95233025 9.54262208 2.34439611
4.02307097 2.34149508 2.34440134
8.18062423 9.54262352 2.34434149
12.33820521 2.34147444 2.34434817
8.18053077 4.74188675 2.34446206
6.79469195 7.14217530 2.34447978
5.40887575 4.74189241 2.34450709
15.10996240 7.14217952 2.34446061
9.56645762 2.34148663 2.34438827
13.72404170 9.54260758 2.34438042
6.79471440 2.34149201 2.34441383
16.49578669 9.54254671 2.34443039
5.41389388 3.13695113 4.61572482
4.02813555 5.53741538 4.61988309
2.63606618 3.13472722 4.59826112
12.33452928 5.53011457 4.59731082
6.79523851 0.73557991 4.60176310
10.94891458 7.93308665 4.60172446
4.01988906 0.73467333 4.59996476
13.72038827 7.93659140 4.60044180
9.56354186 5.53185725 4.60077387
8.17762487 3.14004945 4.60658900
6.78810853 5.53582278 4.62589723
10.94939121 3.13125799 4.60239499
8.17782244 7.93443960 4.60053883
1.24593628 0.73405490 4.59814433
5.40707988 7.92841550 4.61509293
9.56708467 0.73797828 4.59648747
6.80779463 3.91002408 6.92820947
5.40352074 1.51247379 6.90372729
4.00559116 3.90906181 6.90126742
8.17833492 1.51788310 6.90664851
5.39680663 6.33870475 6.93788654
15.09426021 8.74474817 6.89552812
13.69483534 6.33118435 6.89213218
12.32829477 8.72799781 6.90638617
2.63088120 1.51954542 6.90335542
12.32908094 3.92194448 6.90426447
10.95088509 1.52479861 6.91027512
9.57535609 3.92307890 6.91691505
9.56364705 8.72494587 6.90676821
8.20302932 6.33073240 6.91233116
6.80340561 8.73797726 6.90250302
10.94876190 6.32473778 6.90980593
8.81707370 3.22299808 9.10591416
8.38903298 5.64239551 9.10138518
5.69340118 5.22866407 9.42290591
5.52935308 6.66771223 9.41808467
8.25825371 5.42952504 10.03532439
5.10671779 5.90670563 9.18453057
8.93017663 3.42006855 10.31897705
6.66829227 4.36153131 10.09839050
7.79115327 4.31204672 10.73983554
--------------------------------------------------------------------------------------------------------
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 4522 (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 : 9008
total energy-change (2. order) : 0.4270044E+04 (-0.2542026E+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 270,
dipolmoment 0.000000 0.000000 -0.000116 electrons x Angstroem
Tr[quadrupol] -14288.283594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009241 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64314239
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408910.80238523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.47352437
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00254136
eigenvalues EBANDS = 2461.24213544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4270.04402996 eV
energy without entropy = 4270.04148860 energy(sigma->0) = 4270.04318284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4367220E+04 (-0.3964266E+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 270,
dipolmoment 0.000000 0.000000 -0.000116 electrons x Angstroem
Tr[quadrupol] -14288.283594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009241 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64314239
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408910.80238523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.47352437
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00187416
eigenvalues EBANDS = -1905.97758612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.17635881 eV
energy without entropy = -97.17823297 energy(sigma->0) = -97.17698353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3262218E+03 (-0.3055709E+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 270,
dipolmoment 0.000000 0.000000 -0.000116 electrons x Angstroem
Tr[quadrupol] -14288.283594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009241 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64314239
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408910.80238523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.47352437
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01025181
eigenvalues EBANDS = -2232.20779262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.39818766 eV
energy without entropy = -423.40843947 energy(sigma->0) = -423.40160493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.8346795E+01 (-0.8262846E+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 270,
dipolmoment 0.000000 0.000000 -0.000116 electrons x Angstroem
Tr[quadrupol] -14288.283594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009241 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64314239
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408910.80238523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.47352437
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01432947
eigenvalues EBANDS = -2240.55866570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.74498308 eV
energy without entropy = -431.75931255 energy(sigma->0) = -431.74975957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11560
total energy-change (2. order) :-0.2978362E+00 (-0.2971051E+00)
number of electron 674.0000007 magnetization 69.7994216
augmentation part 188.7779855 magnetization 54.5020196
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.000116 electrons x Angstroem
Tr[quadrupol] -14288.283594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11047E+02 rms(broyden)= 0.11047E+02
rms(prec ) = 0.11110E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64314239
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408910.80238523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.47352437
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01439545
eigenvalues EBANDS = -2240.85656786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.04281926 eV
energy without entropy = -432.05721471 energy(sigma->0) = -432.04761774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9713
total energy-change (2. order) : 0.5505013E+02 (-0.1120392E+02)
number of electron 674.0000007 magnetization 66.3744514
augmentation part 199.0302581 magnetization 49.3925303
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.394739 electrons x Angstroem
Tr[quadrupol] -14279.816482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004559 eV
added-field ion interaction 23.095859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74884E+01 rms(broyden)= 0.74881E+01
rms(prec ) = 0.78549E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0607
1.0607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.74368387
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408175.37388931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.89615039
PAW double counting = 52965.23222729 -51257.37353149
entropy T*S EENTRO = -0.00127567
eigenvalues EBANDS = -2860.74920695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.99269394 eV
energy without entropy = -376.99141827 energy(sigma->0) = -376.99226872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11399
total energy-change (2. order) :-0.4373556E+03 (-0.5213648E+02)
number of electron 674.0000007 magnetization 64.5439772
augmentation part 181.8420621 magnetization 48.2419686
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -6.281150 electrons x Angstroem
Tr[quadrupol] -14285.990784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.154202 eV
added-field ion interaction -273.801780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14833E+02 rms(broyden)= 0.14833E+02
rms(prec ) = 0.19624E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7413
1.2823 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1078.69640130
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408950.45568747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.34594057
PAW double counting = 59025.01061253 -57361.14506685
entropy T*S EENTRO = -0.00389795
eigenvalues EBANDS = -2170.42979202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -814.34834196 eV
energy without entropy = -814.34444402 energy(sigma->0) = -814.34704265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10173
total energy-change (2. order) : 0.2862902E+03 (-0.1494190E+02)
number of electron 674.0000007 magnetization 62.3710558
augmentation part 197.3686081 magnetization 49.4092179
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.951034 electrons x Angstroem
Tr[quadrupol] -14286.180936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.456693 eV
added-field ion interaction 136.864410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99095E+01 rms(broyden)= 0.99086E+01
rms(prec ) = 0.11417E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6990
1.5748 0.3525 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1490.06009968
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408492.73852651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.54565773
PAW double counting = 61747.13112353 -60111.84727975
entropy T*S EENTRO = -0.00900046
eigenvalues EBANDS = -2725.83332803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -528.05810589 eV
energy without entropy = -528.04910542 energy(sigma->0) = -528.05510573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10121
total energy-change (2. order) : 0.1207502E+03 (-0.6709176E+01)
number of electron 674.0000008 magnetization 60.3256158
augmentation part 201.4118038 magnetization 48.4470757
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.764345 electrons x Angstroem
Tr[quadrupol] -14264.831180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017092 eV
added-field ion interaction 37.879640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54617E+01 rms(broyden)= 0.54609E+01
rms(prec ) = 0.68178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7241
1.7369 0.5139 0.5139 0.1315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.51493166
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -407918.29443943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69807110
PAW double counting = 64208.52497262 -62595.24844142
entropy T*S EENTRO = -0.00809850
eigenvalues EBANDS = -3062.12806632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.30792236 eV
energy without entropy = -407.29982386 energy(sigma->0) = -407.30522286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) : 0.1564761E+01 (-0.5422408E+01)
number of electron 674.0000008 magnetization 58.9679352
augmentation part 200.6482706 magnetization 46.1438166
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.771939 electrons x Angstroem
Tr[quadrupol] -14281.990356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.091855 eV
added-field ion interaction -71.953817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52974E+01 rms(broyden)= 0.52972E+01
rms(prec ) = 0.74670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6777
1.8570 0.6923 0.1374 0.3771 0.3245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1281.60671166
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408385.81826146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31311906
PAW double counting = 64464.51483522 -62840.88377843
entropy T*S EENTRO = -0.02067990
eigenvalues EBANDS = -2494.08825572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.74316163 eV
energy without entropy = -405.72248174 energy(sigma->0) = -405.73626834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10162
total energy-change (2. order) : 0.3615889E+02 (-0.2284517E+01)
number of electron 674.0000007 magnetization 56.8892571
augmentation part 200.3228571 magnetization 38.7907729
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.695918 electrons x Angstroem
Tr[quadrupol] -14299.214600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014168 eV
added-field ion interaction -19.953998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31770E+01 rms(broyden)= 0.31766E+01
rms(prec ) = 0.38318E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6737
2.1149 0.7403 0.4300 0.4300 0.1455 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.68421660
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408737.41501858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.64238630
PAW double counting = 64817.17698840 -63192.77343246
entropy T*S EENTRO = 0.00414519
eigenvalues EBANDS = -2163.53670969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.58427632 eV
energy without entropy = -369.58842150 energy(sigma->0) = -369.58565805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10027
total energy-change (2. order) :-0.3413962E+01 (-0.5944396E+00)
number of electron 674.0000007 magnetization 55.9927686
augmentation part 200.6863838 magnetization 39.8459916
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.310019 electrons x Angstroem
Tr[quadrupol] -14293.319200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002812 eV
added-field ion interaction 13.514044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26321E+01 rms(broyden)= 0.26320E+01
rms(prec ) = 0.33410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6522
2.1111 0.6675 0.4722 0.4722 0.4909 0.1413 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.16361493
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408578.83823333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25272594
PAW double counting = 65620.40493387 -64004.55429019
entropy T*S EENTRO = -0.00985809
eigenvalues EBANDS = -2346.05027959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.99823854 eV
energy without entropy = -372.98838045 energy(sigma->0) = -372.99495251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10325
total energy-change (2. order) : 0.2258884E+01 (-0.2679189E+00)
number of electron 674.0000007 magnetization 55.1909735
augmentation part 201.0616931 magnetization 39.2415806
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.607029 electrons x Angstroem
Tr[quadrupol] -14287.542462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010780 eV
added-field ion interaction 19.216435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19969E+01 rms(broyden)= 0.19969E+01
rms(prec ) = 0.24394E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6066
2.0915 0.5797 0.5797 0.5125 0.5125 0.1425 0.2473 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.85803825
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408451.44132927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.36957265
PAW double counting = 65543.58705515 -63927.97916368
entropy T*S EENTRO = -0.00360115
eigenvalues EBANDS = -2476.76307457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.73935470 eV
energy without entropy = -370.73575354 energy(sigma->0) = -370.73815431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10215
total energy-change (2. order) :-0.6413776E+00 (-0.1146460E+00)
number of electron 674.0000007 magnetization 53.9794163
augmentation part 201.2480269 magnetization 38.2418712
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.757332 electrons x Angstroem
Tr[quadrupol] -14283.437747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016779 eV
added-field ion interaction 19.455303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12395E+01 rms(broyden)= 0.12394E+01
rms(prec ) = 0.13338E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5935
2.0722 0.7550 0.7550 0.4013 0.4013 0.3711 0.1418 0.2050 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.09090683
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408360.91920597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.27320837
PAW double counting = 65448.69477853 -63832.65146765
entropy T*S EENTRO = -0.01563157
eigenvalues EBANDS = -2566.48646877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.38073231 eV
energy without entropy = -371.36510074 energy(sigma->0) = -371.37552179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10418
total energy-change (2. order) :-0.4750197E+01 (-0.1008786E+00)
number of electron 674.0000007 magnetization 52.0636073
augmentation part 201.3505504 magnetization 36.4979402
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.877311 electrons x Angstroem
Tr[quadrupol] -14279.902264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022517 eV
added-field ion interaction 19.919931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11660E+01 rms(broyden)= 0.11659E+01
rms(prec ) = 0.12471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6174
2.0299 0.9035 0.9035 0.4881 0.4881 0.4046 0.4046 0.1419 0.1960 0.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.54979765
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408292.57343055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.65561105
PAW double counting = 65374.57175845 -63757.96553582
entropy T*S EENTRO = 0.00002483
eigenvalues EBANDS = -2637.00230262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.13092908 eV
energy without entropy = -376.13095392 energy(sigma->0) = -376.13093736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10725
total energy-change (2. order) :-0.4626999E+01 (-0.1114796E+00)
number of electron 674.0000007 magnetization 49.6207467
augmentation part 201.2144249 magnetization 34.3355452
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.990323 electrons x Angstroem
Tr[quadrupol] -14279.773893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028692 eV
added-field ion interaction 54.988209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11846E+01 rms(broyden)= 0.11846E+01
rms(prec ) = 0.13581E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6424
1.8505 1.0586 1.0586 0.6847 0.6847 0.4484 0.4484 0.2865 0.1419 0.2097
0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.61190083
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408280.25029473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.85091600
PAW double counting = 65299.30704368 -63681.47075217
entropy T*S EENTRO = -0.01304920
eigenvalues EBANDS = -2687.42684027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.75792794 eV
energy without entropy = -380.74487874 energy(sigma->0) = -380.75357821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11134
total energy-change (2. order) :-0.4031277E+01 (-0.1412014E+00)
number of electron 674.0000007 magnetization 47.6275853
augmentation part 200.8508549 magnetization 33.0807530
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.005216 electrons x Angstroem
Tr[quadrupol] -14281.236141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029561 eV
added-field ion interaction 67.811867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92585E+00 rms(broyden)= 0.92583E+00
rms(prec ) = 0.99544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6465
1.6770 1.6770 0.8831 0.6833 0.6833 0.5620 0.4048 0.4048 0.1419 0.2376
0.2122 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.43468888
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408317.02078425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.32085422
PAW double counting = 65209.30190576 -63589.50716504
entropy T*S EENTRO = -0.00307018
eigenvalues EBANDS = -2666.94878197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.78920464 eV
energy without entropy = -384.78613446 energy(sigma->0) = -384.78818125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10478
total energy-change (2. order) :-0.2673598E+01 (-0.5949080E-01)
number of electron 674.0000007 magnetization 43.9974965
augmentation part 200.7452370 magnetization 29.7724305
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.014699 electrons x Angstroem
Tr[quadrupol] -14281.920723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030122 eV
added-field ion interaction 74.506554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67242E+00 rms(broyden)= 0.67240E+00
rms(prec ) = 0.69452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6900
1.9234 1.9234 1.0654 0.6969 0.6969 0.6382 0.4526 0.4526 0.3328 0.1419
0.2474 0.2073 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.12881597
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408331.76681252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38210941
PAW double counting = 65204.92141467 -63584.63622179
entropy T*S EENTRO = -0.00753742
eigenvalues EBANDS = -2660.11771937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.46280313 eV
energy without entropy = -387.45526571 energy(sigma->0) = -387.46029065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11338
total energy-change (2. order) :-0.4371720E+01 (-0.9886974E-01)
number of electron 674.0000007 magnetization 40.6350621
augmentation part 200.7198513 magnetization 27.5158199
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.979419 electrons x Angstroem
Tr[quadrupol] -14281.061059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028063 eV
added-field ion interaction 68.993868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78034E+00 rms(broyden)= 0.78033E+00
rms(prec ) = 0.87833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7185
2.1598 2.1598 1.0711 0.7749 0.7749 0.5040 0.5040 0.5057 0.5057 0.3173
0.1419 0.2411 0.2073 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.61818745
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408330.48533805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.52054602
PAW double counting = 65263.34886987 -63643.35081311
entropy T*S EENTRO = -0.00876426
eigenvalues EBANDS = -2657.11035892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.83452307 eV
energy without entropy = -391.82575881 energy(sigma->0) = -391.83160165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11625
total energy-change (2. order) :-0.2859072E+01 (-0.9388311E-01)
number of electron 674.0000007 magnetization 37.6835682
augmentation part 200.6349967 magnetization 25.5481082
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.868328 electrons x Angstroem
Tr[quadrupol] -14281.379728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022058 eV
added-field ion interaction 61.168194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88622E+00 rms(broyden)= 0.88621E+00
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7239
2.6928 2.0531 0.9432 0.7995 0.7995 0.6632 0.6632 0.4261 0.4261 0.3584
0.1419 0.2636 0.1906 0.2281 0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.79851858
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408350.86021126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.02758298
PAW double counting = 65270.82421762 -63650.57862111
entropy T*S EENTRO = -0.00720980
eigenvalues EBANDS = -2630.53101997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.69359505 eV
energy without entropy = -394.68638525 energy(sigma->0) = -394.69119178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11623
total energy-change (2. order) :-0.2147310E+01 (-0.7710970E-01)
number of electron 674.0000007 magnetization 33.9762217
augmentation part 200.5079247 magnetization 22.7075928
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.738697 electrons x Angstroem
Tr[quadrupol] -14282.080543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015964 eV
added-field ion interaction 45.424518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88119E+00 rms(broyden)= 0.88118E+00
rms(prec ) = 0.11071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7726
3.3230 2.1140 1.0418 1.0418 0.8368 0.6244 0.6244 0.5685 0.4370 0.4370
0.3234 0.1419 0.2427 0.1924 0.2114 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.06093711
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408384.03527316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.99141778
PAW double counting = 65239.88071275 -63619.04747362
entropy T*S EENTRO = -0.01139458
eigenvalues EBANDS = -2583.31297954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.84090533 eV
energy without entropy = -396.82951076 energy(sigma->0) = -396.83710714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12327
total energy-change (2. order) :-0.3001691E+01 (-0.1188375E+00)
number of electron 674.0000007 magnetization 24.6535568
augmentation part 200.3029259 magnetization 14.7731668
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.524565 electrons x Angstroem
Tr[quadrupol] -14283.968777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008050 eV
added-field ion interaction 22.866306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83004E+00 rms(broyden)= 0.83003E+00
rms(prec ) = 0.10615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9727
6.3552 2.1810 1.3225 1.3225 0.8175 0.6625 0.6625 0.6706 0.4479 0.4479
0.3666 0.1419 0.3043 0.2408 0.2065 0.1908 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.51063959
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408439.13857709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.13052600
PAW double counting = 65177.09120560 -63555.45027834
entropy T*S EENTRO = -0.02554828
eigenvalues EBANDS = -2507.59371189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.84259647 eV
energy without entropy = -399.81704819 energy(sigma->0) = -399.83408038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14144
total energy-change (2. order) :-0.6182057E+01 (-0.4415467E+00)
number of electron 674.0000007 magnetization 20.4550762
augmentation part 200.0092998 magnetization 14.5310618
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.029405 electrons x Angstroem
Tr[quadrupol] -14290.266803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -1.369551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83995E+00 rms(broyden)= 0.83992E+00
rms(prec ) = 0.10562E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0106
7.6292 2.2338 1.3865 1.3865 0.6660 0.6660 0.7286 0.7286 0.4487 0.4487
0.3735 0.3090 0.1419 0.2424 0.2098 0.2098 0.1913 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.28280736
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408559.10991195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.71975680
PAW double counting = 65031.07721303 -63408.30689859
entropy T*S EENTRO = -0.01488994
eigenvalues EBANDS = -2366.30587807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.02465344 eV
energy without entropy = -406.00976350 energy(sigma->0) = -406.01969013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12020
total energy-change (2. order) :-0.1730494E+01 (-0.6868771E-01)
number of electron 674.0000007 magnetization 19.3985213
augmentation part 199.9204045 magnetization 14.8846657
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.313892 electrons x Angstroem
Tr[quadrupol] -14293.434292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002882 eV
added-field ion interaction -9.000186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75697E+00 rms(broyden)= 0.75696E+00
rms(prec ) = 0.95757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9780
7.8118 2.2470 1.4015 1.4015 0.6658 0.6658 0.7212 0.7212 0.4490 0.4490
0.3653 0.3039 0.1419 0.2411 0.2055 0.1901 0.1950 0.2024 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.64931435
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408609.73923622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.37559222
PAW double counting = 64962.80365294 -63339.69302961
entropy T*S EENTRO = -0.00854668
eigenvalues EBANDS = -2308.77604237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.75514746 eV
energy without entropy = -407.74660078 energy(sigma->0) = -407.75229857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10574
total energy-change (2. order) :-0.5058400E+00 (-0.6741259E-02)
number of electron 674.0000007 magnetization 18.2941138
augmentation part 199.9026029 magnetization 14.1809026
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.378508 electrons x Angstroem
Tr[quadrupol] -14294.300825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004191 eV
added-field ion interaction -7.464937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70362E+00 rms(broyden)= 0.70362E+00
rms(prec ) = 0.87975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
8.0550 2.2657 1.4250 1.4250 0.7117 0.7117 0.6616 0.6616 0.4471 0.4471
0.4260 0.4260 0.3622 0.3021 0.1419 0.2406 0.2060 0.1904 0.1961 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.18325530
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408622.42109920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.89268115
PAW double counting = 64943.51100595 -63320.34594271
entropy T*S EENTRO = -0.01220628
eigenvalues EBANDS = -2297.70182956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.26098742 eV
energy without entropy = -408.24878114 energy(sigma->0) = -408.25691866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10782
total energy-change (2. order) :-0.5216319E+00 (-0.6170347E-02)
number of electron 674.0000007 magnetization 15.5521585
augmentation part 199.8857500 magnetization 11.9525646
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.425617 electrons x Angstroem
Tr[quadrupol] -14295.341182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005300 eV
added-field ion interaction -5.854275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66033E+00 rms(broyden)= 0.66033E+00
rms(prec ) = 0.79808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0043
8.6336 2.2998 1.4662 1.4662 0.7630 0.7630 0.6686 0.6686 0.7131 0.7131
0.4443 0.4443 0.3662 0.3061 0.1419 0.2402 0.2343 0.2088 0.1919 0.1919
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.79280840
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408634.40571794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.36145799
PAW double counting = 64919.59028812 -63296.38988819
entropy T*S EENTRO = -0.01487336
eigenvalues EBANDS = -2287.34984228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.78261932 eV
energy without entropy = -408.76774597 energy(sigma->0) = -408.77766154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12154
total energy-change (2. order) :-0.8381346E+00 (-0.1646037E-01)
number of electron 674.0000007 magnetization 12.6755697
augmentation part 199.8761298 magnetization 10.2058355
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.454829 electrons x Angstroem
Tr[quadrupol] -14296.378107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006052 eV
added-field ion interaction -27.968724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58140E+00 rms(broyden)= 0.58140E+00
rms(prec ) = 0.65428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0394
9.4603 2.3034 1.4886 1.4886 1.0318 1.0318 0.6758 0.6758 0.7174 0.7174
0.4432 0.4432 0.3637 0.1419 0.3035 0.2910 0.2910 0.2403 0.2070 0.1912
0.1935 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.67760689
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408655.04484576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.47484166
PAW double counting = 64867.43858042 -63244.23283688
entropy T*S EENTRO = -0.00746729
eigenvalues EBANDS = -2244.55978087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62075390 eV
energy without entropy = -409.61328662 energy(sigma->0) = -409.61826481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11320
total energy-change (2. order) :-0.7042345E+00 (-0.8697763E-02)
number of electron 674.0000007 magnetization 9.0692960
augmentation part 199.8945394 magnetization 7.2537154
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.519678 electrons x Angstroem
Tr[quadrupol] -14296.722426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007901 eV
added-field ion interaction -44.360641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57259E+00 rms(broyden)= 0.57259E+00
rms(prec ) = 0.68312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
12.5330 2.1713 1.5380 1.5380 1.4620 1.4620 0.6821 0.6821 0.6633 0.6633
0.6368 0.4409 0.4409 0.3873 0.3873 0.2987 0.1419 0.2486 0.2388 0.2076
0.1918 0.1925 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.28384151
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408664.76130829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.78578294
PAW double counting = 64845.49163551 -63222.48473274
entropy T*S EENTRO = 0.00720980
eigenvalues EBANDS = -2218.28056509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.32498844 eV
energy without entropy = -410.33219823 energy(sigma->0) = -410.32739170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11980
total energy-change (2. order) :-0.1409633E+00 (-0.1090550E-01)
number of electron 674.0000007 magnetization 8.1822667
augmentation part 199.9635303 magnetization 6.8267592
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.590155 electrons x Angstroem
Tr[quadrupol] -14297.069205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010189 eV
added-field ion interaction -55.659046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60538E+00 rms(broyden)= 0.60538E+00
rms(prec ) = 0.77237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2011
13.4308 2.1324 1.7328 1.7328 1.4016 1.4016 0.6847 0.6847 0.6776 0.6478
0.6478 0.4436 0.4436 0.4095 0.4095 0.3020 0.1419 0.2640 0.2397 0.2397
0.2074 0.1916 0.1928 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.98314797
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408658.25410605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.53226020
PAW double counting = 64877.49762313 -63255.28290067
entropy T*S EENTRO = 0.01456118
eigenvalues EBANDS = -2212.58968545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.46595176 eV
energy without entropy = -410.48051295 energy(sigma->0) = -410.47080549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10953
total energy-change (2. order) : 0.3372819E+00 (-0.4947537E-02)
number of electron 674.0000007 magnetization 6.8642910
augmentation part 200.0011445 magnetization 5.6271754
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.556824 electrons x Angstroem
Tr[quadrupol] -14297.250682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009071 eV
added-field ion interaction -54.176851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47482E+00 rms(broyden)= 0.47481E+00
rms(prec ) = 0.60076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2940
15.6520 2.1764 2.1764 2.0658 1.2891 1.2891 0.6942 0.6942 0.7127 0.7127
0.6813 0.6813 0.4432 0.4432 0.4069 0.3601 0.2996 0.1419 0.2514 0.2395
0.2075 0.1918 0.1925 0.1661 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.46646135
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408648.59371249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.59514357
PAW double counting = 64899.97128050 -63278.18523087
entropy T*S EENTRO = 0.01213397
eigenvalues EBANDS = -2223.02789387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.12866991 eV
energy without entropy = -410.14080389 energy(sigma->0) = -410.13271457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11820
total energy-change (2. order) :-0.2884118E+00 (-0.9441459E-02)
number of electron 674.0000007 magnetization 4.3167904
augmentation part 200.0762964 magnetization 3.3349796
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.495737 electrons x Angstroem
Tr[quadrupol] -14297.818692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007190 eV
added-field ion interaction -46.754251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29515E+00 rms(broyden)= 0.29514E+00
rms(prec ) = 0.32248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4040
18.7980 2.4402 2.4402 1.9867 1.2723 1.2723 0.8494 0.8494 0.6922 0.6922
0.6575 0.6575 0.4419 0.4419 0.4526 0.3717 0.3332 0.2980 0.1419 0.2473
0.2393 0.2075 0.1917 0.1927 0.1661 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.89094269
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408628.51839777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.86496188
PAW double counting = 64917.91680572 -63296.79264515
entropy T*S EENTRO = 0.00885037
eigenvalues EBANDS = -2249.42074736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.41708169 eV
energy without entropy = -410.42593206 energy(sigma->0) = -410.42003182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11466
total energy-change (2. order) :-0.6413953E+00 (-0.6879158E-02)
number of electron 674.0000007 magnetization 3.4382975
augmentation part 200.1782933 magnetization 2.8447895
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.504384 electrons x Angstroem
Tr[quadrupol] -14298.468631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007443 eV
added-field ion interaction -44.560012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18272E+00 rms(broyden)= 0.18270E+00
rms(prec ) = 0.19575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4500
20.3379 2.6031 2.6031 1.9547 1.3304 1.3304 0.9152 0.9152 0.6954 0.6954
0.6675 0.6675 0.6275 0.4420 0.4420 0.3862 0.3862 0.1419 0.3042 0.2929
0.2461 0.2391 0.2075 0.1917 0.1926 0.1663 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.08492851
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408605.40047125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.81891875
PAW double counting = 64929.38360968 -63308.99427496
entropy T*S EENTRO = 0.00184639
eigenvalues EBANDS = -2273.58618209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.05847704 eV
energy without entropy = -411.06032344 energy(sigma->0) = -411.05909251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10469
total energy-change (2. order) :-0.2675733E+00 (-0.2717661E-02)
number of electron 674.0000007 magnetization 2.8677860
augmentation part 200.2029613 magnetization 2.4564208
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.501070 electrons x Angstroem
Tr[quadrupol] -14298.366588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007345 eV
added-field ion interaction -41.277226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16241E+00 rms(broyden)= 0.16240E+00
rms(prec ) = 0.17741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4639
21.2388 2.6964 2.6964 1.9781 1.3796 1.3796 0.9479 0.9479 0.7006 0.7006
0.7099 0.7099 0.6959 0.4431 0.4431 0.4498 0.3960 0.3514 0.1419 0.3004
0.2726 0.2459 0.2387 0.2075 0.1917 0.1926 0.1664 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.36781195
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408586.46212045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.43077025
PAW double counting = 64933.91930770 -63313.71162477
entropy T*S EENTRO = 0.00160574
eigenvalues EBANDS = -2295.50494867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.32605032 eV
energy without entropy = -411.32765606 energy(sigma->0) = -411.32658557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10772
total energy-change (2. order) :-0.2251821E+00 (-0.2511898E-02)
number of electron 674.0000007 magnetization 2.3171960
augmentation part 200.2268657 magnetization 2.0103962
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.473650 electrons x Angstroem
Tr[quadrupol] -14298.005014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006563 eV
added-field ion interaction -37.605200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14521E+00 rms(broyden)= 0.14521E+00
rms(prec ) = 0.16731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4847
22.1788 2.7919 2.7919 2.0008 1.3990 1.3990 1.1105 1.1105 0.6952 0.6952
0.7279 0.7279 0.6748 0.6748 0.4426 0.4426 0.4064 0.3746 0.1419 0.3120
0.2974 0.2541 0.2429 0.2390 0.2075 0.1917 0.1926 0.1664 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.04061966
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408566.51403762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.13135989
PAW double counting = 64927.13676330 -63306.93061263
entropy T*S EENTRO = 0.00099711
eigenvalues EBANDS = -2319.04947002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.55123240 eV
energy without entropy = -411.55222950 energy(sigma->0) = -411.55156477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11117
total energy-change (2. order) :-0.2159393E+00 (-0.2534788E-02)
number of electron 674.0000007 magnetization 2.0146757
augmentation part 200.2557524 magnetization 1.7921934
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.436458 electrons x Angstroem
Tr[quadrupol] -14297.349263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005573 eV
added-field ion interaction -33.350116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13924E+00 rms(broyden)= 0.13924E+00
rms(prec ) = 0.16045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
22.4685 2.8765 2.8765 1.9282 1.4480 1.4480 1.1930 1.1930 0.6942 0.6942
0.7258 0.7258 0.7023 0.7023 0.4423 0.4423 0.4346 0.3754 0.3329 0.1419
0.2993 0.2789 0.2453 0.2391 0.2075 0.1917 0.1926 0.2155 0.1664 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.29669410
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408541.54320107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.83426545
PAW double counting = 64922.03994191 -63301.85839831
entropy T*S EENTRO = 0.00138836
eigenvalues EBANDS = -2348.17101009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.76717174 eV
energy without entropy = -411.76856010 energy(sigma->0) = -411.76763453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10733
total energy-change (2. order) :-0.1143942E+00 (-0.1076139E-02)
number of electron 674.0000007 magnetization 1.8087641
augmentation part 200.2790284 magnetization 1.6257797
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.396992 electrons x Angstroem
Tr[quadrupol] -14296.714990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004611 eV
added-field ion interaction -29.150022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11074E+00 rms(broyden)= 0.11074E+00
rms(prec ) = 0.12672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4595
22.6709 2.9745 2.9745 1.7132 1.7132 1.5993 1.2375 1.2375 0.6949 0.6949
0.7626 0.7626 0.7172 0.7172 0.5408 0.4425 0.4425 0.3793 0.3793 0.3059
0.2999 0.1419 0.2555 0.2448 0.2383 0.2075 0.1917 0.1926 0.1664 0.1674
0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.49775033
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408520.21093439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63773653
PAW double counting = 64928.08199151 -63308.01277135
entropy T*S EENTRO = 0.00087803
eigenvalues EBANDS = -2373.50936448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.88156590 eV
energy without entropy = -411.88244393 energy(sigma->0) = -411.88185857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11261
total energy-change (2. order) :-0.1619021E+00 (-0.1263234E-02)
number of electron 674.0000007 magnetization 1.6227511
augmentation part 200.3065370 magnetization 1.4566118
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.331516 electrons x Angstroem
Tr[quadrupol] -14295.677570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003215 eV
added-field ion interaction -23.353200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83067E-01 rms(broyden)= 0.83064E-01
rms(prec ) = 0.91600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4509
22.8735 2.9589 2.9589 2.0095 2.0095 1.3933 1.2849 1.2849 0.8260 0.8260
0.6959 0.6959 0.7218 0.7218 0.5899 0.4427 0.4427 0.4044 0.3845 0.3399
0.3052 0.2923 0.1419 0.2501 0.2424 0.2388 0.2075 0.1917 0.1926 0.1682
0.1665 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.29596801
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408490.43443163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.37007072
PAW double counting = 64939.39334036 -63319.49681998
entropy T*S EENTRO = 0.00132259
eigenvalues EBANDS = -2408.80606598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.04346800 eV
energy without entropy = -412.04479058 energy(sigma->0) = -412.04390886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11612
total energy-change (2. order) :-0.1231316E+00 (-0.1251049E-02)
number of electron 674.0000007 magnetization 1.4141500
augmentation part 200.3373252 magnetization 1.2638514
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.244134 electrons x Angstroem
Tr[quadrupol] -14294.406621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001744 eV
added-field ion interaction -15.740848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64024E-01 rms(broyden)= 0.64019E-01
rms(prec ) = 0.69769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
23.0825 2.9231 2.9231 2.1017 2.1017 1.3565 1.3565 1.3566 0.9022 0.9022
0.6961 0.6961 0.7168 0.7168 0.5741 0.5741 0.4426 0.4426 0.4069 0.3743
0.3332 0.2995 0.2856 0.1419 0.2449 0.2449 0.2384 0.2075 0.1917 0.1926
0.1681 0.1665 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.90979125
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408454.77891960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.12259991
PAW double counting = 64946.61627141 -63326.88758451
entropy T*S EENTRO = 0.00062588
eigenvalues EBANDS = -2451.78253183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.16659956 eV
energy without entropy = -412.16722544 energy(sigma->0) = -412.16680819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11182
total energy-change (2. order) :-0.6474250E-01 (-0.7536711E-03)
number of electron 674.0000007 magnetization 1.0228600
augmentation part 200.3605509 magnetization 0.8960826
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.163512 electrons x Angstroem
Tr[quadrupol] -14293.196785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000782 eV
added-field ion interaction -10.054794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54489E-01 rms(broyden)= 0.54484E-01
rms(prec ) = 0.60427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4327
23.3227 2.8986 2.8986 1.9795 1.9795 1.4910 1.4910 1.3865 1.0311 1.0311
0.6953 0.6953 0.7214 0.7214 0.7036 0.7036 0.4425 0.4425 0.4741 0.3756
0.3756 0.3053 0.3053 0.1419 0.2782 0.2455 0.2388 0.2424 0.2075 0.1917
0.1926 0.1680 0.1665 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.59680726
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408423.85320170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95388026
PAW double counting = 64945.65773310 -63326.01589255
entropy T*S EENTRO = 0.00046658
eigenvalues EBANDS = -2488.20428295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.23134206 eV
energy without entropy = -412.23180864 energy(sigma->0) = -412.23149759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11928
total energy-change (2. order) :-0.8390287E-01 (-0.1136723E-02)
number of electron 674.0000007 magnetization 0.6453962
augmentation part 200.3860285 magnetization 0.5719687
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.063748 electrons x Angstroem
Tr[quadrupol] -14291.548905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction -3.539641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43596E-01 rms(broyden)= 0.43590E-01
rms(prec ) = 0.46843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4460
23.4776 3.7274 2.5052 2.5052 1.9137 1.9137 1.2167 1.2167 1.1031 1.0326
1.0326 0.6953 0.6953 0.7733 0.7076 0.7076 0.5536 0.4426 0.4426 0.3969
0.3832 0.3297 0.3114 0.2964 0.1419 0.2696 0.2448 0.2427 0.2381 0.2075
0.1917 0.1926 0.1680 0.1664 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.11262342
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408384.01954698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74767366
PAW double counting = 64940.56198547 -63320.97633775
entropy T*S EENTRO = 0.00038600
eigenvalues EBANDS = -2534.37517667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.31524493 eV
energy without entropy = -412.31563093 energy(sigma->0) = -412.31537360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11785
total energy-change (2. order) :-0.8315128E-01 (-0.9802775E-03)
number of electron 674.0000007 magnetization 0.4390088
augmentation part 200.4042799 magnetization 0.4129331
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.027242 electrons x Angstroem
Tr[quadrupol] -14289.941100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 1.268765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46312E-01 rms(broyden)= 0.46307E-01
rms(prec ) = 0.49844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
23.5057 4.4474 2.6083 2.6083 2.0483 2.0483 1.2684 1.2684 1.1881 1.0249
1.0249 0.6955 0.6955 0.7141 0.7141 0.7634 0.5926 0.4426 0.4426 0.4302
0.3661 0.3661 0.3194 0.2994 0.1419 0.2804 0.2442 0.2442 0.2385 0.2075
0.2268 0.1917 0.1926 0.1680 0.1664 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.92112672
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408348.01054693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56952879
PAW double counting = 64936.87198444 -63317.30674080
entropy T*S EENTRO = 0.00008248
eigenvalues EBANDS = -2575.07697884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.39839621 eV
energy without entropy = -412.39847869 energy(sigma->0) = -412.39842370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11492
total energy-change (2. order) :-0.4501102E-01 (-0.6757747E-03)
number of electron 674.0000007 magnetization 0.3837547
augmentation part 200.4117170 magnetization 0.3715320
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.101136 electrons x Angstroem
Tr[quadrupol] -14288.488718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000299 eV
added-field ion interaction 3.503374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45563E-01 rms(broyden)= 0.45560E-01
rms(prec ) = 0.49405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
23.4720 5.6273 2.6497 2.6497 2.1146 2.1146 1.2846 1.2846 1.3093 1.0411
1.0411 0.6956 0.6956 0.7251 0.7251 0.7024 0.7024 0.5103 0.4426 0.4426
0.3821 0.3821 0.3383 0.3036 0.2953 0.1419 0.2718 0.2439 0.2434 0.2385
0.2075 0.1917 0.1926 0.1680 0.1664 0.1664 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.15545821
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408319.10705149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46302720
PAW double counting = 64937.61484567 -63318.04617367
entropy T*S EENTRO = 0.00048659
eigenvalues EBANDS = -2606.15714765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.44340723 eV
energy without entropy = -412.44389382 energy(sigma->0) = -412.44356942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11460
total energy-change (2. order) :-0.4758719E-01 (-0.5367179E-03)
number of electron 674.0000007 magnetization 0.3745871
augmentation part 200.4104405 magnetization 0.3455658
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.152154 electrons x Angstroem
Tr[quadrupol] -14287.300302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000677 eV
added-field ion interaction 4.362710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34057E-01 rms(broyden)= 0.34056E-01
rms(prec ) = 0.37346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4803
23.5198 6.6509 2.6372 2.6372 2.1163 2.1163 1.6650 1.2561 1.2561 1.0468
1.0468 0.6955 0.6955 0.7737 0.7737 0.7256 0.7256 0.5645 0.4426 0.4426
0.4139 0.3745 0.3745 0.1419 0.3212 0.2954 0.2926 0.2629 0.2455 0.2384
0.2417 0.2075 0.1917 0.1926 0.1664 0.1664 0.1680 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.01441573
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408297.75658266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38329824
PAW double counting = 64941.81450508 -63322.22921173
entropy T*S EENTRO = 0.00020888
eigenvalues EBANDS = -2628.35077588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49099441 eV
energy without entropy = -412.49120329 energy(sigma->0) = -412.49106404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11001
total energy-change (2. order) :-0.5181943E-01 (-0.2410006E-03)
number of electron 674.0000007 magnetization 0.2764304
augmentation part 200.4024138 magnetization 0.2313580
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.155810 electrons x Angstroem
Tr[quadrupol] -14286.809538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000710 eV
added-field ion interaction 4.002657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26700E-01 rms(broyden)= 0.26699E-01
rms(prec ) = 0.29604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4889
23.6749 7.2335 2.6595 2.6595 2.2398 2.0434 2.0434 1.2334 1.2334 1.0860
1.0860 0.8436 0.8436 0.6954 0.6954 0.7163 0.7163 0.5848 0.4426 0.4426
0.4962 0.3928 0.3774 0.3523 0.3047 0.3047 0.1419 0.2822 0.2568 0.2442
0.2424 0.2383 0.2075 0.1917 0.1926 0.1664 0.1664 0.1681 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.65433003
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408291.59412982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33707179
PAW double counting = 64946.78369461 -63327.17545714
entropy T*S EENTRO = 0.00030331
eigenvalues EBANDS = -2634.18177454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.54281384 eV
energy without entropy = -412.54311715 energy(sigma->0) = -412.54291495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10843
total energy-change (2. order) :-0.3464261E-01 (-0.1195357E-03)
number of electron 674.0000007 magnetization 0.1597976
augmentation part 200.3943672 magnetization 0.1273546
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.134347 electrons x Angstroem
Tr[quadrupol] -14286.765455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000528 eV
added-field ion interaction 3.451290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23779E-01 rms(broyden)= 0.23778E-01
rms(prec ) = 0.28059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5051
23.8207 7.7386 2.8569 2.8569 2.6842 2.0089 2.0089 1.2417 1.2417 1.1391
1.1391 0.8948 0.8948 0.6954 0.6954 0.7148 0.7148 0.5957 0.5957 0.4426
0.4426 0.4381 0.3736 0.3736 0.3355 0.3078 0.2960 0.1419 0.2772 0.2498
0.2455 0.2385 0.2412 0.2075 0.1917 0.1926 0.1664 0.1664 0.1681 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.10314540
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408293.43430864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31977994
PAW double counting = 64950.58403421 -63330.96599459
entropy T*S EENTRO = 0.00038551
eigenvalues EBANDS = -2631.81764621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.57745645 eV
energy without entropy = -412.57784196 energy(sigma->0) = -412.57758496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11122
total energy-change (2. order) :-0.2765806E-01 (-0.1067623E-03)
number of electron 674.0000007 magnetization 0.1194091
augmentation part 200.3869100 magnetization 0.1076638
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.114328 electrons x Angstroem
Tr[quadrupol] -14287.077530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction 8.053680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16410E-01 rms(broyden)= 0.16408E-01
rms(prec ) = 0.18052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5166
23.8148 8.4383 2.9867 2.9145 2.9145 2.0794 2.0794 1.2600 1.2600 1.1787
1.1787 0.9223 0.9223 0.6954 0.6954 0.7136 0.7136 0.6296 0.6296 0.5423
0.4426 0.4426 0.3908 0.3908 0.3652 0.3315 0.1419 0.2994 0.2994 0.2735
0.2493 0.2427 0.2427 0.2381 0.2075 0.1917 0.1926 0.1664 0.1664 0.1681
0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.70568097
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408298.04601056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31586533
PAW double counting = 64953.78670277 -63334.16103889
entropy T*S EENTRO = 0.00042376
eigenvalues EBANDS = -2631.83988582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.60511451 eV
energy without entropy = -412.60553827 energy(sigma->0) = -412.60525576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11486
total energy-change (2. order) :-0.4169159E-01 (-0.1064711E-03)
number of electron 674.0000007 magnetization 0.0672851
augmentation part 200.3834098 magnetization 0.0603179
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.098855 electrons x Angstroem
Tr[quadrupol] -14286.990367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000286 eV
added-field ion interaction 5.194007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11833E-01 rms(broyden)= 0.11831E-01
rms(prec ) = 0.12932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
23.9120 9.7435 3.2996 3.2996 2.5337 2.1407 2.1407 1.2520 1.2520 1.2671
1.2671 0.9546 0.9546 0.6954 0.6954 0.7142 0.7142 0.7538 0.7538 0.5768
0.4426 0.4426 0.4787 0.3837 0.3837 0.3634 0.1419 0.3190 0.2989 0.2989
0.2723 0.2481 0.2442 0.2382 0.2414 0.2075 0.1917 0.1926 0.1664 0.1664
0.1681 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.84610388
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408300.51793262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29209006
PAW double counting = 64957.95678622 -63338.34223414
entropy T*S EENTRO = 0.00034814
eigenvalues EBANDS = -2626.51511555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.64680610 eV
energy without entropy = -412.64715424 energy(sigma->0) = -412.64692214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11194
total energy-change (2. order) :-0.4232622E-01 (-0.7106359E-04)
number of electron 674.0000007 magnetization -0.0056304
augmentation part 200.3823702 magnetization -0.0059511
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.092693 electrons x Angstroem
Tr[quadrupol] -14286.875806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction 4.040580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12352E-01 rms(broyden)= 0.12351E-01
rms(prec ) = 0.14503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5509
24.0724 10.4123 3.5014 3.5014 2.2889 2.1571 2.1571 1.3498 1.3498 1.2424
1.2424 0.9557 0.9557 0.8693 0.6954 0.6954 0.7817 0.7130 0.7130 0.5544
0.5544 0.4426 0.4426 0.4062 0.3755 0.3755 0.3353 0.1419 0.3131 0.2950
0.2950 0.2709 0.2481 0.2426 0.2425 0.2381 0.2075 0.1917 0.1926 0.1664
0.1664 0.1681 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.69271212
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408299.95717448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25317854
PAW double counting = 64958.21296959 -63338.59959878
entropy T*S EENTRO = 0.00021621
eigenvalues EBANDS = -2625.92458343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.68913231 eV
energy without entropy = -412.68934853 energy(sigma->0) = -412.68920439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10556
total energy-change (2. order) :-0.1604386E-01 (-0.2274605E-04)
number of electron 674.0000007 magnetization -0.0322389
augmentation part 200.3798253 magnetization -0.0190002
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.079982 electrons x Angstroem
Tr[quadrupol] -14286.935091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction 3.247850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97609E-02 rms(broyden)= 0.97603E-02
rms(prec ) = 0.12572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5377
24.1213 10.6628 3.5569 3.5569 2.1665 2.1665 1.8289 1.8289 1.2451 1.2451
1.2784 0.9718 0.9718 0.9743 0.6954 0.6954 0.7128 0.7128 0.7360 0.6038
0.6038 0.4426 0.4426 0.4725 0.3866 0.3866 0.3604 0.1419 0.3249 0.2993
0.2993 0.2750 0.2614 0.2457 0.2457 0.2382 0.2410 0.2075 0.1917 0.1926
0.1664 0.1664 0.1681 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.90004626
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408302.12915120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24731168
PAW double counting = 64955.79087723 -63336.15360360
entropy T*S EENTRO = 0.00027069
eigenvalues EBANDS = -2622.99407515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.70517618 eV
energy without entropy = -412.70544687 energy(sigma->0) = -412.70526641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9392
total energy-change (2. order) :-0.4837356E-02 (-0.1008523E-04)
number of electron 674.0000007 magnetization -0.0348252
augmentation part 200.3775848 magnetization -0.0168278
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.070262 electrons x Angstroem
Tr[quadrupol] -14287.021013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000144 eV
added-field ion interaction 2.643525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64062E-02 rms(broyden)= 0.64057E-02
rms(prec ) = 0.83100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5540
24.1876 10.3711 2.4621 2.4621 2.3738 2.3738 2.1585 1.4587 1.4587 1.0386
1.0386 0.7899 0.7899 0.7485 0.7485 0.4877 0.4877 0.5742 0.5742 0.4861
0.3851 0.3851 0.3616 0.3616 0.1342 0.3186 0.2994 0.2994 0.1677 0.1677
0.1664 0.1664 0.1953 0.1935 0.2724 0.2371 0.2491 0.2418 0.2418 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.29576394
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408304.64862322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25350569
PAW double counting = 64953.89952051 -63334.23985044
entropy T*S EENTRO = 0.00032851
eigenvalues EBANDS = -2619.90380644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.71001354 eV
energy without entropy = -412.71034205 energy(sigma->0) = -412.71012304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10900
total energy-change (2. order) :-0.1654460E-02 (-0.1810470E-04)
number of electron 674.0000007 magnetization 0.0192791
augmentation part 200.3756839 magnetization 0.0360541
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.057176 electrons x Angstroem
Tr[quadrupol] -14287.215413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction 2.151162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60059E-02 rms(broyden)= 0.60052E-02
rms(prec ) = 0.66776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5480
24.0476 10.8058 2.5485 2.4399 2.4399 2.3798 2.3798 1.4320 1.4320 1.1010
1.1010 0.7747 0.7747 0.7630 0.7630 0.6245 0.6245 0.5802 0.5802 0.4856
0.1124 0.3929 0.3929 0.3680 0.3680 0.3139 0.3139 0.2933 0.2933 0.1664
0.1664 0.1680 0.1675 0.1951 0.1937 0.2716 0.2495 0.2365 0.2426 0.2426
0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.80344985
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408309.24310919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27170848
PAW double counting = 64950.18102563 -63330.48199387
entropy T*S EENTRO = 0.00046086
eigenvalues EBANDS = -2614.87635770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.71166800 eV
energy without entropy = -412.71212886 energy(sigma->0) = -412.71182162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8746
total energy-change (2. order) :-0.5291590E-02 (-0.5445542E-05)
number of electron 674.0000007 magnetization 0.0333094
augmentation part 200.3739584 magnetization 0.0359377
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.054415 electrons x Angstroem
Tr[quadrupol] -14287.314921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction 3.995565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34672E-02 rms(broyden)= 0.34668E-02
rms(prec ) = 0.42519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5450
24.0019 11.2127 2.6224 2.5282 2.5282 2.3766 2.3766 1.4307 1.4307 1.2078
1.2078 0.7848 0.7848 0.8236 0.8236 0.5740 0.5740 0.5715 0.5715 0.5222
0.5222 0.1101 0.3955 0.3767 0.3767 0.3722 0.3265 0.3218 0.2981 0.2981
0.1679 0.1676 0.1664 0.1664 0.1951 0.1936 0.2722 0.2489 0.2373 0.2424
0.2424 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.64786184
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408310.08933245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27230484
PAW double counting = 64950.86422299 -63331.16076952
entropy T*S EENTRO = 0.00040565
eigenvalues EBANDS = -2615.88480086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.71695958 eV
energy without entropy = -412.71736524 energy(sigma->0) = -412.71709480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7968
total energy-change (2. order) :-0.4774223E-02 (-0.3297593E-05)
number of electron 674.0000007 magnetization 0.0254940
augmentation part 200.3733058 magnetization 0.0231367
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.049119 electrons x Angstroem
Tr[quadrupol] -14287.367506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction 4.339416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51641E-02 rms(broyden)= 0.51638E-02
rms(prec ) = 0.75202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5352
24.0103 11.4540 2.6988 2.6988 2.5856 2.3277 2.3277 1.4235 1.4235 1.2421
1.2421 0.7837 0.7837 0.8278 0.8278 0.7266 0.6094 0.6094 0.5661 0.5661
0.5158 0.1016 0.4227 0.3874 0.3725 0.3725 0.3475 0.1664 0.1664 0.1679
0.1675 0.1952 0.1935 0.3210 0.3049 0.2959 0.2959 0.2720 0.2490 0.2373
0.2424 0.2424 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.99172874
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408310.94738267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27010532
PAW double counting = 64951.45348683 -63331.75336040
entropy T*S EENTRO = 0.00039730
eigenvalues EBANDS = -2615.36985685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72173381 eV
energy without entropy = -412.72213110 energy(sigma->0) = -412.72186624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7470
total energy-change (2. order) :-0.2458166E-02 (-0.2437668E-05)
number of electron 674.0000007 magnetization 0.0102361
augmentation part 200.3735989 magnetization 0.0081716
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.043849 electrons x Angstroem
Tr[quadrupol] -14287.418494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 4.135555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41734E-02 rms(broyden)= 0.41733E-02
rms(prec ) = 0.61042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5279
24.0553 11.6130 2.8797 2.8797 2.3289 2.3289 2.3551 1.4399 1.4399 1.2224
1.2224 1.0672 0.7817 0.7817 0.7933 0.7933 0.6949 0.6949 0.5791 0.5400
0.5400 0.5268 0.1029 0.3922 0.3922 0.3698 0.3698 0.1664 0.1664 0.1680
0.1675 0.1952 0.1935 0.3172 0.3172 0.2963 0.2963 0.2720 0.2755 0.2488
0.2373 0.2423 0.2423 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.78788159
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408312.05677671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26980458
PAW double counting = 64951.39200221 -63331.69442936
entropy T*S EENTRO = 0.00040215
eigenvalues EBANDS = -2614.05622436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72419197 eV
energy without entropy = -412.72459413 energy(sigma->0) = -412.72432603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6961
total energy-change (2. order) :-0.9827616E-03 (-0.1504222E-05)
number of electron 674.0000007 magnetization -0.0338354
augmentation part 200.3740727 magnetization -0.0332997
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.040499 electrons x Angstroem
Tr[quadrupol] -14287.460360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction 3.940372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24278E-02 rms(broyden)= 0.24276E-02
rms(prec ) = 0.32896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3870
19.0663 9.7663 2.6438 2.3772 2.3772 2.0425 2.0425 1.4420 1.1629 1.1629
0.8013 0.8013 0.7231 0.7231 0.6026 0.6026 0.5849 0.5849 0.4790 0.0846
0.4090 0.4090 0.3760 0.3760 0.3335 0.3170 0.3047 0.2990 0.1928 0.1679
0.1674 0.1664 0.1661 0.2177 0.2726 0.2600 0.2487 0.2419 0.2419 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.59270684
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408312.93121690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26993282
PAW double counting = 64951.35227315 -63331.65788055
entropy T*S EENTRO = 0.00040935
eigenvalues EBANDS = -2612.98454736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72517474 eV
energy without entropy = -412.72558408 energy(sigma->0) = -412.72531118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6993
total energy-change (2. order) :-0.7305472E-03 (-0.1884517E-05)
number of electron 674.0000007 magnetization -0.0070380
augmentation part 200.3748420 magnetization 0.0028816
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.037350 electrons x Angstroem
Tr[quadrupol] -14287.504055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 3.634018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27253E-02 rms(broyden)= 0.27249E-02
rms(prec ) = 0.31078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
20.3699 10.2380 2.6204 2.3807 2.3807 2.1317 2.1317 1.4765 1.1265 1.1265
0.8036 0.8036 0.7249 0.7249 0.7168 0.7168 0.5669 0.5669 0.5088 0.0648
0.4206 0.4206 0.4025 0.3769 0.3546 0.1676 0.1676 0.1665 0.1661 0.1928
0.3209 0.2100 0.3081 0.2900 0.3025 0.2726 0.2487 0.2450 0.2399 0.2419
0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.28636015
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408313.74123238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26742466
PAW double counting = 64951.30270847 -63331.61657423
entropy T*S EENTRO = 0.00038881
eigenvalues EBANDS = -2611.85812868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72590528 eV
energy without entropy = -412.72629409 energy(sigma->0) = -412.72603489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6319
total energy-change (2. order) : 0.3192691E-04 (-0.6270140E-06)
number of electron 674.0000007 magnetization 0.0043880
augmentation part 200.3742229 magnetization 0.0083621
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.036128 electrons x Angstroem
Tr[quadrupol] -14287.517358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 3.515124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13833E-02 rms(broyden)= 0.13829E-02
rms(prec ) = 0.16673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4173
20.5770 10.6282 2.7246 2.2609 2.2609 2.0934 2.0934 1.5002 1.2567 1.2567
0.9441 0.9441 0.7566 0.7566 0.6914 0.6914 0.5762 0.5762 0.5917 0.0597
0.4765 0.4765 0.4194 0.3939 0.3724 0.3540 0.1928 0.1661 0.1665 0.1679
0.1674 0.2157 0.3208 0.2938 0.3067 0.3067 0.2726 0.2490 0.2460 0.2419
0.2419 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.16746884
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408314.28981907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26978205
PAW double counting = 64951.75367917 -63332.06765339
entropy T*S EENTRO = 0.00037938
eigenvalues EBANDS = -2611.19285827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72587336 eV
energy without entropy = -412.72625274 energy(sigma->0) = -412.72599982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6517
total energy-change (2. order) :-0.2975418E-03 (-0.6373446E-06)
number of electron 674.0000007 magnetization 0.0013258
augmentation part 200.3738992 magnetization 0.0025301
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.033788 electrons x Angstroem
Tr[quadrupol] -14287.535268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 3.186590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93779E-03 rms(broyden)= 0.93729E-03
rms(prec ) = 0.10797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
20.5773 10.9106 2.8757 2.2848 2.2848 1.9657 1.9657 2.0671 1.5025 1.1083
1.1083 0.7997 0.7997 0.7636 0.7328 0.6591 0.6591 0.6255 0.5577 0.0679
0.5192 0.4634 0.4294 0.4088 0.3740 0.3582 0.1928 0.1661 0.1664 0.1679
0.1675 0.2152 0.3295 0.3195 0.3066 0.3042 0.2860 0.2726 0.2489 0.2455
0.2386 0.2419 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.83893933
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408315.04741640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27162007
PAW double counting = 64951.91123615 -63332.22563626
entropy T*S EENTRO = 0.00036932
eigenvalues EBANDS = -2610.10843102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72617090 eV
energy without entropy = -412.72654022 energy(sigma->0) = -412.72629401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5717
total energy-change (2. order) :-0.4387916E-03 (-0.4986414E-06)
number of electron 674.0000007 magnetization 0.0000479
augmentation part 200.3737917 magnetization 0.0014686
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.032084 electrons x Angstroem
Tr[quadrupol] -14287.540180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 2.834459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62787E-03 rms(broyden)= 0.62715E-03
rms(prec ) = 0.69661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4187
20.6418 11.0908 2.9964 2.4489 2.4489 1.9849 1.9849 1.9536 1.5174 1.1673
1.1673 0.9135 0.9135 0.7463 0.7463 0.6636 0.6636 0.6150 0.0851 0.5452
0.5194 0.5194 0.4902 0.4072 0.3896 0.3727 0.3582 0.1662 0.1662 0.1679
0.1675 0.1928 0.3233 0.2160 0.3117 0.3048 0.2950 0.2731 0.2731 0.2491
0.2387 0.2435 0.2418 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.48681232
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408315.52224217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27205494
PAW double counting = 64951.79503857 -63332.10961875
entropy T*S EENTRO = 0.00037202
eigenvalues EBANDS = -2609.28217454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72660969 eV
energy without entropy = -412.72698171 energy(sigma->0) = -412.72673370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4591
total energy-change (2. order) :-0.2885949E-03 (-0.2984439E-06)
number of electron 674.0000007 magnetization 0.0032514
augmentation part 200.3737462 magnetization 0.0045418
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.031085 electrons x Angstroem
Tr[quadrupol] -14287.544293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 2.653474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62113E-03 rms(broyden)= 0.62044E-03
rms(prec ) = 0.75538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
12.9074 9.4324 2.8325 2.5921 2.5921 1.8660 1.5938 1.5938 1.4468 1.2896
0.8438 0.8060 0.8060 0.7705 0.6239 0.6239 0.0889 0.5293 0.5293 0.4969
0.4319 0.2015 0.1662 0.1662 0.1678 0.1673 0.3899 0.3808 0.3652 0.3528
0.3151 0.3151 0.3003 0.2777 0.2724 0.2490 0.2451 0.2420 0.2384 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.30582891
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408315.79950578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27217221
PAW double counting = 64951.64766897 -63331.96224718
entropy T*S EENTRO = 0.00037383
eigenvalues EBANDS = -2608.82433717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72689828 eV
energy without entropy = -412.72727212 energy(sigma->0) = -412.72702289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4375
total energy-change (2. order) :-0.1650295E-03 (-0.2069535E-06)
number of electron 674.0000007 magnetization -0.0002394
augmentation part 200.3737020 magnetization 0.0000149
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.030473 electrons x Angstroem
Tr[quadrupol] -14287.547072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 2.510302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46130E-03 rms(broyden)= 0.46038E-03
rms(prec ) = 0.57481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
13.2521 9.5730 3.5841 2.5930 2.5930 1.7850 1.7850 1.6096 1.6096 1.1813
0.9005 0.9005 0.8425 0.7348 0.6427 0.6427 0.5826 0.0899 0.5248 0.5095
0.4329 0.4207 0.4207 0.3756 0.3576 0.2012 0.1662 0.1662 0.1678 0.1673
0.3378 0.3146 0.3029 0.2968 0.2718 0.2729 0.2492 0.2448 0.2419 0.2385
0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.16265810
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408316.02641206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27238800
PAW double counting = 64951.55400694 -63331.86864781
entropy T*S EENTRO = 0.00037569
eigenvalues EBANDS = -2608.45458010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72706331 eV
energy without entropy = -412.72743900 energy(sigma->0) = -412.72718854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4132
total energy-change (2. order) :-0.8760743E-04 (-0.1533576E-06)
number of electron 674.0000007 magnetization -0.0008208
augmentation part 200.3737674 magnetization 0.0000186
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.029546 electrons x Angstroem
Tr[quadrupol] -14287.554370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 2.345827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44810E-03 rms(broyden)= 0.44715E-03
rms(prec ) = 0.56426E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
13.3142 9.6697 4.4953 2.4753 2.4753 1.9889 1.9889 1.5882 1.5882 1.3350
0.9421 0.9421 0.8466 0.7425 0.6422 0.6422 0.6462 0.6029 0.0881 0.4956
0.4539 0.4539 0.4382 0.3910 0.3642 0.3575 0.2009 0.1662 0.1662 0.1678
0.1673 0.3203 0.3142 0.2990 0.2653 0.2736 0.2724 0.2345 0.2492 0.2444
0.2386 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.99818514
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408316.31373355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27244401
PAW double counting = 64951.39217279 -63331.70716362
entropy T*S EENTRO = 0.00037807
eigenvalues EBANDS = -2608.00258169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72715092 eV
energy without entropy = -412.72752899 energy(sigma->0) = -412.72727694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3732
total energy-change (2. order) :-0.8904267E-04 (-0.9763894E-07)
number of electron 674.0000007 magnetization -0.0009090
augmentation part 200.3737855 magnetization -0.0000475
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.028722 electrons x Angstroem
Tr[quadrupol] -14287.563821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 2.280333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38030E-03 rms(broyden)= 0.37919E-03
rms(prec ) = 0.50096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
13.3170 9.6635 5.2598 2.3577 2.3577 2.3476 1.9101 1.6280 1.6280 1.3908
1.0600 0.8692 0.8692 0.8507 0.7104 0.6857 0.6319 0.6424 0.5164 0.5164
0.0911 0.4355 0.4236 0.4236 0.3706 0.3641 0.3575 0.1662 0.1662 0.1678
0.1672 0.2016 0.3151 0.3151 0.2989 0.2255 0.2704 0.2728 0.2496 0.2478
0.2478 0.2385 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.93269236
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408316.54666772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27256326
PAW double counting = 64951.32438290 -63331.63978318
entropy T*S EENTRO = 0.00037574
eigenvalues EBANDS = -2607.70395124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72723996 eV
energy without entropy = -412.72761570 energy(sigma->0) = -412.72736521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3346
total energy-change (2. order) :-0.5551780E-04 (-0.5615252E-07)
number of electron 674.0000007 magnetization -0.0005868
augmentation part 200.3737888 magnetization 0.0001563
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.028249 electrons x Angstroem
Tr[quadrupol] -14287.569801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 2.242800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26682E-03 rms(broyden)= 0.26524E-03
rms(prec ) = 0.35493E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2993
13.3108 9.7034 5.7276 2.5851 2.3038 2.3038 1.6161 1.6161 1.8074 1.7424
1.2289 0.8866 0.8866 0.8635 0.7417 0.7417 0.6425 0.6113 0.5547 0.5547
0.5121 0.1056 0.4344 0.4344 0.4006 0.3630 0.3630 0.3510 0.1662 0.1662
0.1678 0.1672 0.1992 0.3144 0.3119 0.2992 0.2203 0.2722 0.2722 0.2489
0.2450 0.2450 0.2387 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.89516008
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408316.69450644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27268508
PAW double counting = 64951.31628904 -63331.63185371
entropy T*S EENTRO = 0.00037631
eigenvalues EBANDS = -2607.51859378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72729548 eV
energy without entropy = -412.72767180 energy(sigma->0) = -412.72742092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2924
total energy-change (2. order) :-0.4568437E-04 (-0.2944411E-07)
number of electron 674.0000007 magnetization 0.0003701
augmentation part 200.3737841 magnetization 0.0009297
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.027960 electrons x Angstroem
Tr[quadrupol] -14287.574428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 2.219833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12208E-03 rms(broyden)= 0.11856E-03
rms(prec ) = 0.13099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
11.6745 5.8377 2.5305 2.5305 2.0536 2.0536 2.1219 2.1219 1.5093 1.2678
0.9192 0.9192 0.8861 0.8168 0.6924 0.6712 0.6040 0.5169 0.5169 0.0930
0.4936 0.4375 0.4375 0.3994 0.3626 0.3486 0.1662 0.1668 0.1680 0.2026
0.3197 0.3077 0.2943 0.2201 0.2722 0.2722 0.2375 0.2499 0.2427 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.87219289
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408316.80294925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27278031
PAW double counting = 64951.30896086 -63331.62446172
entropy T*S EENTRO = 0.00037615
eigenvalues EBANDS = -2607.38738834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72734117 eV
energy without entropy = -412.72771732 energy(sigma->0) = -412.72746655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2966
total energy-change (2. order) :-0.2469455E-04 (-0.3124955E-07)
number of electron 674.0000007 magnetization -0.0000999
augmentation part 200.3737584 magnetization 0.0001418
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.027704 electrons x Angstroem
Tr[quadrupol] -14287.578362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 2.199546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10657E-03 rms(broyden)= 0.10254E-03
rms(prec ) = 0.12121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
11.7104 6.0035 2.7010 2.6200 2.0732 2.0732 2.1682 2.1682 1.5377 1.2619
1.0603 0.9559 0.9559 0.8572 0.7391 0.6865 0.6191 0.5942 0.5035 0.5035
0.0888 0.4755 0.4348 0.4073 0.3982 0.1663 0.1668 0.1680 0.2006 0.3531
0.3392 0.3163 0.3071 0.2940 0.2206 0.2721 0.2721 0.2375 0.2499 0.2427
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.85190670
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408316.90150643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27289970
PAW double counting = 64951.29900074 -63331.61430527
entropy T*S EENTRO = 0.00037537
eigenvalues EBANDS = -2607.26888460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72736586 eV
energy without entropy = -412.72774123 energy(sigma->0) = -412.72749098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2918
total energy-change (2. order) :-0.3379300E-04 (-0.2675930E-07)
number of electron 674.0000007 magnetization 0.0000610
augmentation part 200.3737596 magnetization 0.0003349
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.027640 electrons x Angstroem
Tr[quadrupol] -14287.579025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 2.194486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96017E-04 rms(broyden)= 0.91527E-04
rms(prec ) = 0.10282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
11.7095 6.0356 3.1518 2.3712 2.2987 2.2987 1.9685 1.9685 1.6821 1.2624
1.2624 0.9761 0.9761 0.8590 0.7461 0.6865 0.6395 0.6087 0.5166 0.5166
0.0862 0.4935 0.4259 0.4259 0.3964 0.1663 0.1670 0.1679 0.1959 0.3694
0.3507 0.3370 0.2176 0.3164 0.2939 0.3070 0.2723 0.2723 0.2498 0.2370
0.2421 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.84684651
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408316.91560116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27281155
PAW double counting = 64951.28191424 -63331.59710132
entropy T*S EENTRO = 0.00037567
eigenvalues EBANDS = -2607.24979306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72739965 eV
energy without entropy = -412.72777532 energy(sigma->0) = -412.72752488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2629
total energy-change (2. order) :-0.1689741E-04 (-0.1744099E-07)
number of electron 674.0000007 magnetization 0.0000642
augmentation part 200.3737506 magnetization 0.0002637
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.027573 electrons x Angstroem
Tr[quadrupol] -14287.579899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 2.189147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79437E-04 rms(broyden)= 0.73947E-04
rms(prec ) = 0.83476E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
11.7092 6.2261 3.6122 2.4008 2.2411 2.2411 1.9880 1.9880 1.7653 1.3473
1.2653 0.9821 0.9821 0.8605 0.7286 0.7286 0.6474 0.6474 0.5192 0.5192
0.5328 0.0925 0.4831 0.4349 0.3993 0.3939 0.1823 0.1662 0.1670 0.1679
0.3536 0.3372 0.2181 0.2181 0.3162 0.3070 0.2944 0.2727 0.2727 0.2409
0.2429 0.2492 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.84150791
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408316.93578006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27276583
PAW double counting = 64951.27130312 -63331.58645822
entropy T*S EENTRO = 0.00037547
eigenvalues EBANDS = -2607.22427853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72741655 eV
energy without entropy = -412.72779202 energy(sigma->0) = -412.72754171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.1322371E-04 (-0.1442496E-07)
number of electron 674.0000007 magnetization -0.0000246
augmentation part 200.3737649 magnetization 0.0001467
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.027878 electrons x Angstroem
Tr[quadrupol] -14287.534714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.298408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30370E-03 rms(broyden)= 0.30229E-03
rms(prec ) = 0.43313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
11.7116 6.2994 3.8897 2.4198 2.2541 2.2541 1.9920 1.9920 1.7765 1.3118
1.2589 1.2589 0.9341 0.8792 0.7799 0.7585 0.0385 0.6606 0.6606 0.6095
0.5331 0.5331 0.5216 0.4252 0.4252 0.3934 0.1662 0.1672 0.1679 0.1919
0.1973 0.3676 0.3449 0.3372 0.2213 0.3137 0.3066 0.2949 0.2730 0.2730
0.2516 0.2491 0.2432 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.95076874
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408316.94633928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27273477
PAW double counting = 64951.26517352 -63331.58031186
entropy T*S EENTRO = 0.00037599
eigenvalues EBANDS = -2606.32297958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72742977 eV
energy without entropy = -412.72780577 energy(sigma->0) = -412.72755510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2421
total energy-change (2. order) :-0.1175526E-04 (-0.8779113E-08)
number of electron 674.0000007 magnetization 0.0003604
augmentation part 200.3737601 magnetization 0.0005194
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.027781 electrons x Angstroem
Tr[quadrupol] -14287.517396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.962343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51615E-04 rms(broyden)= 0.42634E-04
rms(prec ) = 0.45213E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
11.2850 6.4547 4.0699 2.5836 2.2388 2.0806 1.7968 1.7067 1.6766 1.2338
1.1088 0.9546 0.7699 0.7699 0.0433 0.7139 0.6455 0.6455 0.5802 0.5802
0.4942 0.4348 0.4348 0.1659 0.1676 0.1847 0.3854 0.3634 0.3543 0.3350
0.2116 0.3158 0.3082 0.2206 0.2799 0.2747 0.2632 0.2443 0.2481 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.61470361
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408316.92696003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27262763
PAW double counting = 64951.25683204 -63331.57199393
entropy T*S EENTRO = 0.00037573
eigenvalues EBANDS = -2606.00617450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72744153 eV
energy without entropy = -412.72781726 energy(sigma->0) = -412.72756677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2566
total energy-change (2. order) :-0.1187203E-04 (-0.1279002E-07)
number of electron 674.0000007 magnetization 0.0001356
augmentation part 200.3737450 magnetization 0.0001668
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.027482 electrons x Angstroem
Tr[quadrupol] -14287.514543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 0.869976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22453E-03 rms(broyden)= 0.22263E-03
rms(prec ) = 0.32742E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2141
11.3266 6.9426 4.1589 2.6308 2.6308 1.9809 1.9809 1.7001 1.5578 1.3010
1.3010 0.9628 0.0383 0.8111 0.7588 0.7588 0.7176 0.6288 0.6288 0.5771
0.5529 0.1658 0.1675 0.1834 0.4464 0.4355 0.4040 0.2125 0.2183 0.3673
0.3620 0.3527 0.3369 0.3148 0.3048 0.2800 0.2745 0.2636 0.2442 0.2480
0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.52233726
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408316.94525787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27262549
PAW double counting = 64951.25414965 -63331.56930845
entropy T*S EENTRO = 0.00037519
eigenvalues EBANDS = -2605.89552259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72745340 eV
energy without entropy = -412.72782859 energy(sigma->0) = -412.72757846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2505
total energy-change (2. order) :-0.9939387E-05 (-0.1097238E-07)
number of electron 674.0000007 magnetization 0.0001356
augmentation part 200.3737450 magnetization 0.0001668
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.027337 electrons x Angstroem
Tr[quadrupol] -14287.519340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 0.946960 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.59932115
Ewald energy TEWEN = 358474.68251461
-Hartree energ DENC = -408316.94906925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27260938
PAW double counting = 64951.25693385 -63331.57209116
entropy T*S EENTRO = 0.00037543
eigenvalues EBANDS = -2605.96869066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72746334 eV
energy without entropy = -412.72783878 energy(sigma->0) = -412.72758849
--------------------------------------------------------------------------------------------------------
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 -73.9650 2 -73.9597 3 -73.9630 4 -73.9588 5 -73.9495
6 -73.9417 7 -73.9495 8 -73.9589 9 -73.9638 10 -73.9603
11 -73.9643 12 -73.9480 13 -73.9643 14 -73.9630 15 -73.9631
16 -73.9606 17 -74.4684 18 -74.4739 19 -74.4566 20 -74.4387
21 -74.4617 22 -74.4574 23 -74.4562 24 -74.4733 25 -74.4396
26 -74.4501 27 -74.4387 28 -74.4522 29 -74.4767 30 -74.4661
31 -74.4561 32 -74.4484 33 -74.4278 34 -74.4092 35 -74.4305
36 -74.4374 37 -74.4377 38 -74.4329 39 -74.4357 40 -74.4379
41 -74.4178 42 -74.4218 43 -74.4093 44 -74.4224 45 -74.4151
46 -74.4349 47 -74.4676 48 -74.4304 49 -73.8733 50 -73.9224
51 -73.8732 52 -73.9438 53 -74.2092 54 -73.9091 55 -73.9081
56 -73.9344 57 -73.9374 58 -73.9239 59 -73.9200 60 -73.9644
61 -73.9395 62 -73.8998 63 -73.9060 64 -73.9426 65 -38.4297
66 -40.5628 67 -40.6073 68 -41.7967 69 -76.6202 70 -76.9759
71 -76.5880 72 -76.2785 73 -94.7692
E-fermi : -0.2681 XC(G=0): -5.0906 alpha+bet : -5.3824
Fermi energy: -0.2681411696
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2409 1.00000
2 -22.2831 1.00000
3 -21.6849 1.00000
4 -20.9397 1.00000
5 -12.7333 1.00000
6 -10.4358 1.00000
7 -9.8906 1.00000
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321 -0.3982 1.00073
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327 -0.2294 0.01681
328 -0.2256 -0.00198
329 -0.2243 -0.00699
330 -0.2228 -0.01244
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333 -0.2162 -0.02870
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335 -0.1974 -0.03123
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350 0.0352 -0.00000
351 0.0389 -0.00000
352 0.0394 -0.00000
353 0.1682 -0.00000
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356 0.2978 -0.00000
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368 1.7909 0.00000
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384 2.3876 0.00000
385 2.4540 0.00000
386 2.4609 0.00000
387 2.4899 0.00000
388 2.8004 0.00000
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390 2.8126 0.00000
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392 3.4073 0.00000
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395 3.4621 0.00000
396 3.5320 0.00000
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398 4.2230 0.00000
399 4.4017 0.00000
400 4.4536 0.00000
401 4.4708 0.00000
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404 4.9705 0.00000
405 5.0785 0.00000
406 5.1990 0.00000
407 5.2683 0.00000
408 5.2998 0.00000
409 5.3209 0.00000
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411 5.4130 0.00000
412 5.5345 0.00000
413 5.6649 0.00000
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415 5.7858 0.00000
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417 5.8300 0.00000
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420 5.9873 0.00000
421 6.1546 0.00000
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423 6.3222 0.00000
424 6.3721 0.00000
425 6.4042 0.00000
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427 6.4469 0.00000
428 6.5043 0.00000
429 6.6813 0.00000
430 6.7305 0.00000
431 6.7834 0.00000
432 6.8408 0.00000
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.93437
E6 (eV) : -20.0695
E8 (eV) : -17.8649
% E8 : 47.09
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 393925.79427393484.96992************ -380.40790 -288.10593 207.89820
Hartree404094.06894403758.65113************ -292.70884 -176.74071 139.73296
E(xc) -2995.68751 -2995.81439 -3014.19022 -0.30306 -0.43946 0.08701
Local ************************816304.43393 667.05755 455.12339 -337.83874
n-local 307.54966 300.56722 252.56789 -0.50968 -0.89085 3.63984
augment 3339.32596 3340.23481 3447.89181 0.38508 -0.19930 -0.41972
Kinetic 9898.39262 9893.85477 10162.90135 10.48969 8.39502 -5.82614
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.85665 -39.80576 -26.63053 0.03319 0.06088 0.00421
-------------------------------------------------------------------------------------
Total -36.05385 -41.73612 8.59501 4.03603 -2.79695 7.27763
in kB -18.67795 -21.62169 4.45271 2.09089 -1.44898 3.77023
external pressure = -11.95 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
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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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0.202E+00 0.734E+00 0.289E+04 -.182E+00 -.734E+00 -.289E+04 -.968E-02 0.376E-02 -.123E+01 -.837E-04 0.198E-03 -.533E-02
0.630E+00 0.271E+00 0.289E+04 -.608E+00 -.259E+00 -.289E+04 -.516E-02 -.151E-01 -.120E+01 -.730E-04 -.895E-04 -.520E-02
0.425E+00 0.430E+00 0.289E+04 -.435E+00 -.419E+00 -.289E+04 0.385E-02 -.119E-01 -.116E+01 -.289E-03 0.975E-04 -.517E-02
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0.566E+01 0.140E+02 -.764E+03 -.563E+01 -.140E+02 0.764E+03 -.191E-01 -.182E-01 0.428E+00 -.220E-03 0.122E-03 -.170E-01
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0.221E+01 0.224E+01 -.772E+03 -.222E+01 -.224E+01 0.771E+03 0.112E-01 -.465E-02 0.463E+00 -.842E-04 0.206E-03 -.173E-01
0.703E+01 -.325E+01 -.765E+03 -.701E+01 0.326E+01 0.765E+03 -.189E-01 0.233E-02 0.434E+00 -.285E-03 -.440E-03 -.173E-01
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0.235E+01 -.731E+01 -.737E+03 -.247E+01 0.739E+01 0.737E+03 0.126E+00 -.433E-01 0.114E+00 0.297E-03 -.345E-03 -.168E-01
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-.662E+01 -.191E+02 -.753E+03 0.659E+01 0.191E+02 0.753E+03 0.407E-01 0.593E-01 0.478E+00 0.391E-03 -.256E-03 -.170E-01
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0.540E+01 -.176E+02 -.759E+03 -.537E+01 0.172E+02 0.759E+03 -.321E-02 0.228E+00 0.184E+00 0.330E-04 -.224E-03 -.171E-01
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0.355E+02 0.713E+02 -.243E+04 -.353E+02 -.717E+02 0.242E+04 -.218E+00 0.378E+00 0.142E+01 0.389E-03 0.251E-04 -.507E-02
0.363E+02 0.585E+02 -.260E+04 -.364E+02 -.586E+02 0.260E+04 0.232E-01 0.164E+00 0.104E+01 0.285E-04 0.244E-03 -.515E-02
0.785E+02 0.543E+02 -.255E+04 -.788E+02 -.548E+02 0.255E+04 0.319E+00 0.467E+00 0.132E+01 -.222E-04 -.151E-03 -.543E-02
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0.460E+02 -.748E+02 -.242E+04 -.458E+02 0.753E+02 0.242E+04 -.325E+00 -.765E+00 0.224E+01 0.290E-03 -.362E-03 -.492E-02
0.203E+02 -.247E+02 -.260E+04 -.205E+02 0.249E+02 0.260E+04 0.157E+00 -.284E+00 0.990E+00 -.672E-04 0.169E-03 -.507E-02
0.509E+02 -.173E+02 -.259E+04 -.514E+02 0.173E+02 0.259E+04 0.532E+00 -.389E-01 0.131E+01 -.255E-03 -.316E-03 -.543E-02
0.793E+01 0.649E+01 -.263E+04 -.798E+01 -.649E+01 0.263E+04 0.548E-01 -.880E-02 0.969E+00 -.179E-03 -.166E-04 -.514E-02
0.440E+01 0.790E+01 -.263E+04 -.441E+01 -.795E+01 0.263E+04 0.305E-01 0.935E-01 0.978E+00 0.774E-05 0.230E-03 -.528E-02
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-.386E+02 0.253E+02 -.261E+04 0.387E+02 -.254E+02 0.261E+04 -.525E-01 0.211E-01 0.954E+00 -.685E-04 0.538E-03 -.508E-02
-.911E+02 0.281E+02 -.248E+04 0.910E+02 -.283E+02 0.248E+04 -.103E+00 0.109E+00 0.342E+00 -.814E-04 0.209E-03 -.523E-02
-.209E+02 -.414E+02 -.262E+04 0.209E+02 0.414E+02 0.262E+04 0.192E-01 0.421E-01 0.959E+00 -.306E-04 -.227E-03 -.521E-02
-.447E+02 -.929E+02 -.246E+04 0.452E+02 0.929E+02 0.246E+04 -.537E+00 0.934E-01 -.134E+00 0.302E-03 -.441E-03 -.520E-02
-.811E+01 -.701E+02 -.259E+04 0.829E+01 0.703E+02 0.259E+04 -.192E+00 -.187E+00 0.887E+00 0.274E-03 -.357E-04 -.507E-02
-.583E+02 -.384E+02 -.259E+04 0.583E+02 0.384E+02 0.259E+04 0.120E-01 0.512E-02 0.943E+00 -.359E-03 -.394E-03 -.531E-02
-.170E+02 0.392E+02 -.252E+03 0.175E+02 -.394E+02 0.252E+03 0.196E+00 0.689E+00 0.278E+01 -.150E-05 0.393E-05 0.370E-03
-.332E+02 -.470E+02 -.226E+03 0.346E+02 0.489E+02 0.217E+03 -.124E+01 -.210E+01 0.757E+01 0.261E-04 -.123E-04 0.388E-03
-.340E+01 0.415E+02 -.314E+03 0.113E+02 -.516E+02 0.317E+03 -.583E+01 0.721E+01 -.243E+01 0.694E-04 -.766E-04 0.456E-03
-.235E+02 -.102E+03 -.336E+03 0.303E+02 0.115E+03 0.341E+03 -.492E+01 -.931E+01 -.276E+01 0.667E-04 0.736E-04 0.481E-03
-.193E+03 -.331E+03 -.174E+04 0.207E+03 0.370E+03 0.175E+04 -.695E+01 -.273E+02 -.986E+01 0.207E-03 0.145E-03 0.260E-02
0.213E+03 -.744E+02 -.187E+04 -.261E+03 0.637E+02 0.185E+04 0.435E+02 0.106E+02 0.923E+01 0.321E-04 -.147E-03 0.286E-02
-.266E+03 0.256E+03 -.175E+04 0.302E+03 -.278E+03 0.176E+04 -.350E+02 0.174E+02 -.136E+02 0.148E-03 -.620E-04 0.263E-02
0.326E+03 0.126E+03 -.172E+04 -.387E+03 -.125E+03 0.169E+04 0.440E+02 -.618E+01 0.253E+02 0.662E-05 -.136E-03 0.270E-02
-.423E+02 0.116E+03 -.204E+04 0.361E+02 -.113E+03 0.205E+04 0.151E+02 -.561E+01 -.158E+01 0.642E-04 0.197E-05 0.273E-02
-----------------------------------------------------------------------------------------------
-.486E+02 0.145E+02 -.148E+02 0.114E-12 -.142E-12 0.682E-12 0.486E+02 -.145E+02 0.155E+02 0.593E-03 -.201E-03 -.700E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.95235 6.34213 0.08079 0.002102 0.005650 -0.257746
9.56649 8.74253 0.08079 0.005143 0.014630 -0.257488
8.18064 6.34213 0.08082 0.014014 0.003912 -0.226086
6.79477 8.74254 0.08082 0.010398 0.021917 -0.228907
12.33820 3.94174 0.08079 -0.013791 -0.005786 -0.261946
10.95236 1.54138 0.08078 0.006835 0.019564 -0.271287
9.56651 3.94174 0.08079 0.021606 -0.000812 -0.256046
2.63717 1.54137 0.08078 -0.007992 0.004270 -0.271795
15.10994 8.74253 0.08082 -0.000539 0.019052 -0.231533
13.72406 6.34213 0.08082 -0.013456 0.002305 -0.231270
12.33820 8.74252 0.08082 -0.008608 0.004167 -0.233185
5.40890 6.34214 0.08079 0.003994 0.010522 -0.256180
8.18064 1.54136 0.08079 0.010400 0.003042 -0.260246
6.79478 3.94174 0.08082 0.016774 -0.002721 -0.225388
5.40889 1.54136 0.08082 -0.006256 -0.000467 -0.230275
4.02303 3.94173 0.08082 -0.013022 -0.010276 -0.231394
12.33820 7.14225 2.34438 -0.000765 0.001650 0.230421
10.95234 4.74185 2.34437 0.001704 -0.016931 0.223831
9.56647 7.14228 2.34436 -0.004156 0.031299 0.211718
13.72413 4.74188 2.34440 0.066070 0.017519 0.246985
10.95233 9.54262 2.34440 -0.005646 -0.010125 0.244162
4.02307 2.34150 2.34440 0.046024 0.014353 0.249750
8.18062 9.54262 2.34434 0.013994 -0.008397 0.190852
12.33821 2.34147 2.34435 0.008815 -0.006807 0.196078
8.18053 4.74189 2.34446 -0.079181 0.023102 0.308116
6.79469 7.14218 2.34448 -0.055546 -0.072135 0.327825
5.40888 4.74189 2.34451 -0.010279 0.026823 0.353870
15.10996 7.14218 2.34446 0.039747 -0.067687 0.307999
9.56646 2.34149 2.34439 -0.015201 0.005916 0.237698
13.72404 9.54261 2.34438 -0.018500 -0.024648 0.228572
6.79471 2.34149 2.34441 -0.035364 0.011508 0.260500
16.49579 9.54255 2.34443 0.002541 -0.084366 0.278178
5.41389 3.13695 4.61572 -0.027247 -0.003119 -0.023253
4.02814 5.53742 4.61988 -0.062064 -0.026599 -0.139076
2.63607 3.13473 4.59826 -0.006516 0.009577 0.001832
12.33453 5.53011 4.59731 0.006267 -0.002917 0.016573
6.79524 0.73558 4.60176 0.009999 0.008631 0.009420
10.94891 7.93309 4.60172 -0.002499 -0.008679 0.014335
4.01989 0.73467 4.59996 -0.001492 0.002731 0.010402
13.72039 7.93659 4.60044 0.009672 0.007022 0.023769
9.56354 5.53186 4.60077 -0.000686 -0.023662 0.032951
8.17762 3.14005 4.60659 0.025680 -0.006855 -0.007576
6.78811 5.53582 4.62590 -0.001773 0.029901 -0.018578
10.94939 3.13126 4.60239 -0.001013 0.022830 0.042678
8.17782 7.93444 4.60054 0.010027 0.022217 0.024510
1.24594 0.73405 4.59814 0.006327 0.009371 0.018636
5.40708 7.92842 4.61509 0.019845 -0.110172 0.151178
9.56708 0.73798 4.59649 -0.009638 0.004227 0.018681
6.80779 3.91002 6.92821 -0.032578 -0.027240 -0.139122
5.40352 1.51247 6.90373 0.008147 0.078867 0.001194
4.00559 3.90906 6.90127 0.018675 -0.089111 -0.168703
8.17833 1.51788 6.90665 -0.011898 0.083321 0.106679
5.39681 6.33870 6.93789 -0.049874 -0.278205 0.026398
15.09426 8.74475 6.89553 0.014002 -0.016771 0.017416
13.69484 6.33118 6.89213 0.000660 -0.007101 -0.054680
12.32829 8.72800 6.90639 0.006296 0.000419 -0.026144
2.63088 1.51955 6.90336 0.023130 0.040305 -0.010262
12.32908 3.92194 6.90426 0.037040 0.001097 -0.012163
10.95089 1.52480 6.91028 0.004979 -0.001190 -0.041632
9.57536 3.92308 6.91692 -0.190675 -0.085012 0.352694
9.56365 8.72495 6.90677 -0.003434 -0.005173 -0.024462
8.20303 6.33073 6.91233 -0.083620 -0.016557 -0.044091
6.80341 8.73798 6.90250 -0.014489 -0.012705 0.020446
10.94876 6.32474 6.90981 0.001004 0.009108 -0.030866
8.81707 3.22300 9.10591 0.727272 0.477796 2.506671
8.38903 5.64240 9.10139 0.143786 -0.168812 -1.355190
5.69340 5.22866 9.42291 2.035567 -2.836246 0.873626
5.52935 6.66771 9.41808 1.962274 4.197577 1.528687
8.25825 5.42953 10.03532 7.083841 11.767257 -1.361223
5.10672 5.90671 9.18453 -4.677892 -0.117163 -2.725742
8.93018 3.42007 10.31898 1.066895 -4.943088 -3.855598
6.66829 4.36153 10.09839 -16.895234 -5.506589 -6.298737
7.79115 4.31205 10.73984 8.869381 -2.409332 10.372538
-----------------------------------------------------------------------------------
total drift: -0.000202 -0.000334 -0.004548
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -450.6618297832 eV
energy without entropy= -450.6622052181 energy(sigma->0) = -450.66195493
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.218 7.204 7.798
2 0.377 0.218 7.204 7.798
3 0.376 0.218 7.204 7.798
4 0.376 0.218 7.204 7.798
5 0.376 0.218 7.205 7.799
6 0.377 0.217 7.206 7.800
7 0.377 0.217 7.205 7.799
8 0.376 0.218 7.204 7.798
9 0.377 0.218 7.203 7.798
10 0.377 0.218 7.204 7.798
11 0.377 0.218 7.203 7.798
12 0.378 0.218 7.204 7.799
13 0.377 0.218 7.204 7.798
14 0.377 0.218 7.203 7.798
15 0.377 0.218 7.203 7.798
16 0.377 0.218 7.204 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.277 7.197 7.842
19 0.367 0.277 7.199 7.843
20 0.366 0.276 7.201 7.843
21 0.367 0.277 7.199 7.843
22 0.367 0.276 7.199 7.842
23 0.367 0.277 7.199 7.843
24 0.367 0.278 7.197 7.842
25 0.366 0.276 7.201 7.842
26 0.366 0.276 7.199 7.840
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.199 7.841
29 0.367 0.277 7.197 7.841
30 0.367 0.277 7.198 7.843
31 0.367 0.276 7.199 7.842
32 0.367 0.277 7.201 7.844
33 0.364 0.271 7.196 7.832
34 0.365 0.271 7.198 7.834
35 0.365 0.272 7.198 7.835
36 0.365 0.273 7.197 7.835
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.272 7.197 7.834
40 0.365 0.273 7.197 7.835
41 0.365 0.272 7.200 7.837
42 0.365 0.272 7.198 7.834
43 0.364 0.271 7.197 7.832
44 0.365 0.273 7.200 7.838
45 0.365 0.271 7.201 7.837
46 0.366 0.273 7.198 7.836
47 0.366 0.274 7.190 7.830
48 0.366 0.273 7.199 7.837
49 0.367 0.209 7.219 7.796
50 0.375 0.214 7.203 7.792
51 0.372 0.208 7.216 7.796
52 0.375 0.218 7.202 7.795
53 0.356 0.235 7.174 7.766
54 0.375 0.214 7.208 7.797
55 0.374 0.211 7.210 7.795
56 0.376 0.215 7.201 7.793
57 0.376 0.215 7.200 7.792
58 0.376 0.214 7.202 7.793
59 0.375 0.214 7.203 7.792
60 0.377 0.223 7.203 7.804
61 0.376 0.216 7.200 7.793
62 0.381 0.220 7.217 7.819
63 0.375 0.214 7.207 7.796
64 0.376 0.216 7.201 7.793
65 0.875 0.344 0.159 1.377
66 1.146 0.701 0.366 2.213
67 1.257 0.938 0.443 2.637
68 1.279 0.770 0.432 2.481
69 0.144 0.680 0.000 0.824
70 0.146 0.655 0.000 0.801
71 0.153 0.631 0.000 0.784
72 0.150 0.672 0.000 0.822
73 0.492 0.754 0.202 1.447
--------------------------------------------------
tot 29.36 21.86 462.48 513.70
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): 5920.605
User time (sec): 4716.139
System time (sec): 1204.466
Elapsed time (sec): 5925.858
Maximum memory used (kb): 216432.
Average memory used (kb): N/A
Minor page faults: 181471
Major page faults: 9
Voluntary context switches: 3522