iterations/neb0_image03_iter17_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.18 16:52:41
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 0.661 0.663 0.001- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79
19 2.80
2 0.411 0.913 0.001- 1 2.77 4 2.77 3 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.80
19 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 14 2.77 7 2.77 12 2.77 4 2.77 25 2.79 19 2.79
26 2.80
4 0.161 0.913 0.001- 8 2.77 6 2.77 2 2.77 9 2.77 12 2.77 3 2.77 23 2.79 32 2.80
26 2.80
5 0.911 0.413 0.001- 8 2.77 6 2.77 7 2.77 16 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.911 0.163 0.001- 8 2.77 13 2.77 4 2.77 9 2.77 5 2.77 7 2.77 29 2.79 32 2.80
24 2.80
7 0.661 0.413 0.001- 5 2.77 6 2.77 3 2.77 14 2.77 1 2.77 13 2.77 18 2.79 29 2.79
25 2.80
8 0.161 0.163 0.001- 5 2.77 4 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 30 2.79 32 2.79
28 2.80
10 0.911 0.663 0.001- 12 2.77 11 2.77 1 2.77 16 2.77 9 2.77 5 2.77 17 2.79 28 2.79
20 2.80
11 0.661 0.913 0.001- 1 2.77 13 2.77 10 2.77 15 2.77 2 2.77 9 2.77 21 2.79 30 2.79
17 2.80
12 0.161 0.663 0.001- 10 2.77 9 2.77 16 2.77 14 2.77 4 2.77 3 2.77 28 2.79 26 2.79
27 2.80
13 0.661 0.163 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.79 30 2.80
31 2.80
14 0.411 0.413 0.001- 15 2.77 3 2.77 7 2.77 16 2.77 12 2.77 13 2.77 25 2.79 31 2.79
27 2.80
15 0.411 0.163 0.001- 14 2.77 11 2.77 13 2.77 16 2.77 2 2.77 8 2.77 31 2.79 21 2.79
22 2.80
16 0.161 0.413 0.001- 5 2.77 12 2.77 10 2.77 8 2.77 15 2.77 14 2.77 20 2.79 22 2.80
27 2.80
17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.76 18 2.77 19 2.77 30 2.77 20 2.77 28 2.77
21 2.77 10 2.79 1 2.79 11 2.80
18 0.745 0.496 0.080- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 20 2.77
25 2.77 5 2.79 7 2.79 1 2.79
19 0.495 0.746 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 23 2.77 17 2.77 25 2.77 18 2.77
26 2.77 3 2.79 1 2.80 2 2.80
20 0.995 0.496 0.080- 36 2.76 34 2.76 28 2.77 27 2.77 22 2.77 24 2.77 35 2.77 17 2.77
18 2.77 16 2.79 10 2.80 5 2.80
21 0.494 0.996 0.080- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.79 11 2.79 2 2.80
22 0.245 0.247 0.080- 39 2.76 35 2.76 33 2.77 31 2.77 27 2.77 20 2.77 24 2.77 21 2.77
23 2.77 16 2.80 15 2.80 8 2.80
23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77
26 2.78 4 2.79 8 2.79 2 2.79
24 0.995 0.247 0.080- 44 2.76 46 2.76 35 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.78
32 2.78 5 2.80 8 2.80 6 2.80
25 0.494 0.496 0.080- 41 2.76 42 2.76 43 2.76 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77
18 2.77 14 2.79 3 2.79 7 2.80
26 0.245 0.746 0.080- 45 2.76 47 2.76 25 2.77 32 2.77 28 2.77 27 2.77 43 2.77 19 2.77
23 2.78 12 2.79 3 2.80 4 2.80
27 0.244 0.496 0.080- 34 2.76 43 2.76 28 2.77 20 2.77 33 2.77 22 2.77 26 2.77 31 2.77
25 2.77 16 2.80 12 2.80 14 2.80
28 0.995 0.746 0.080- 40 2.76 34 2.76 47 2.76 20 2.77 27 2.77 26 2.77 32 2.77 17 2.77
30 2.78 12 2.79 10 2.79 9 2.80
29 0.745 0.246 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 31 2.78 32 2.78
24 2.78 6 2.79 13 2.79 7 2.79
30 0.745 0.996 0.080- 37 2.76 40 2.76 48 2.76 17 2.77 32 2.77 29 2.77 21 2.77 28 2.78
31 2.78 9 2.79 11 2.79 13 2.80
31 0.494 0.246 0.080- 42 2.76 37 2.76 33 2.76 22 2.77 27 2.77 25 2.77 21 2.77 29 2.78
30 2.78 15 2.79 14 2.79 13 2.80
32 0.995 0.996 0.080- 46 2.75 48 2.76 47 2.77 26 2.77 28 2.77 30 2.77 23 2.77 29 2.78
24 2.78 9 2.79 4 2.80 6 2.80
33 0.328 0.329 0.158- 31 2.76 35 2.77 22 2.77 43 2.77 27 2.77 34 2.77 37 2.77 42 2.77
39 2.78 49 2.80 51 2.80 50 2.80
34 0.078 0.579 0.158- 27 2.76 20 2.76 28 2.76 35 2.77 47 2.77 33 2.77 43 2.77 40 2.77
36 2.78 53 2.79 55 2.79 51 2.81
35 0.079 0.329 0.158- 22 2.76 33 2.77 34 2.77 24 2.77 20 2.77 39 2.77 36 2.77 51 2.78
46 2.78 44 2.78 58 2.79 57 2.80
36 0.828 0.579 0.157- 18 2.76 20 2.76 17 2.76 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78
40 2.78 55 2.78 64 2.80 58 2.81
37 0.578 0.079 0.157- 30 2.76 31 2.76 21 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.82
38 0.578 0.829 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 45 2.77 40 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 50 2.79 57 2.80 61 2.81
40 0.828 0.829 0.157- 28 2.76 17 2.76 30 2.76 37 2.77 47 2.77 48 2.77 38 2.77 34 2.77
36 2.78 55 2.79 54 2.80 56 2.80
41 0.578 0.578 0.158- 25 2.76 18 2.76 42 2.77 44 2.77 19 2.77 43 2.77 36 2.77 38 2.78
45 2.78 64 2.80 62 2.80 60 2.82
42 0.579 0.329 0.157- 29 2.76 31 2.76 25 2.76 41 2.77 48 2.77 44 2.77 37 2.77 43 2.77
33 2.77 49 2.79 60 2.82 52 2.83
43 0.328 0.579 0.158- 25 2.76 27 2.76 33 2.77 41 2.77 26 2.77 47 2.77 42 2.77 34 2.77
45 2.77 53 2.78 49 2.81 62 2.81
44 0.828 0.329 0.158- 24 2.76 29 2.76 18 2.77 42 2.77 41 2.77 48 2.77 46 2.77 36 2.77
35 2.78 58 2.79 59 2.80 60 2.82
45 0.328 0.829 0.157- 19 2.76 26 2.76 23 2.77 39 2.77 47 2.77 38 2.77 46 2.77 43 2.77
41 2.78 63 2.80 61 2.80 62 2.82
46 0.078 0.079 0.157- 32 2.75 24 2.76 23 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.78
35 2.78 57 2.79 59 2.80 63 2.80
47 0.078 0.829 0.158- 26 2.76 28 2.76 34 2.77 32 2.77 43 2.77 45 2.77 40 2.77 46 2.78
53 2.78 48 2.78 63 2.80 54 2.80
48 0.828 0.079 0.158- 30 2.76 32 2.76 29 2.77 42 2.77 37 2.77 44 2.77 46 2.77 40 2.77
47 2.78 59 2.80 54 2.80 52 2.82
49 0.415 0.410 0.237- 52 2.75 60 2.75 50 2.78 62 2.79 42 2.79 33 2.80 51 2.81 53 2.81
43 2.81
50 0.413 0.160 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.78 51 2.78 37 2.79 39 2.79
33 2.80
51 0.161 0.411 0.237- 58 2.77 57 2.77 35 2.78 50 2.78 55 2.79 33 2.80 53 2.80 49 2.81
34 2.81
52 0.662 0.162 0.237- 49 2.75 54 2.76 60 2.77 59 2.77 50 2.77 56 2.78 48 2.82 37 2.82
42 2.83
53 0.162 0.663 0.236- 68 2.65 63 2.76 54 2.77 47 2.78 62 2.78 43 2.78 34 2.79 55 2.80
51 2.80 49 2.81
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 47 2.80 48 2.80
40 2.80
55 0.909 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.78 40 2.79 51 2.79 34 2.79
53 2.80
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.78 38 2.80 40 2.80
37 2.80
57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.80
58 0.911 0.411 0.237- 60 2.76 59 2.77 51 2.77 64 2.77 55 2.78 57 2.78 44 2.79 35 2.79
36 2.81
59 0.912 0.161 0.237- 54 2.77 58 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.80
44 2.80
60 0.662 0.411 0.237- 49 2.75 58 2.76 52 2.77 59 2.77 62 2.77 64 2.77 44 2.82 42 2.82
41 2.82
61 0.412 0.911 0.237- 62 2.76 50 2.76 63 2.77 64 2.77 56 2.77 57 2.77 38 2.80 45 2.80
39 2.81
62 0.413 0.662 0.237- 66 2.26 64 2.76 61 2.76 60 2.77 63 2.78 53 2.78 49 2.79 41 2.80
43 2.81 45 2.82
63 0.162 0.912 0.237- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80
46 2.80
64 0.662 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.80
38 2.81
65 0.565 0.355 0.320- 66 2.11
66 0.446 0.571 0.309- 69 0.99 65 2.11 62 2.26
67 0.253 0.495 0.325- 70 0.97 68 1.51
68 0.117 0.631 0.324- 70 0.97 67 1.51 53 2.65
69 0.428 0.510 0.329- 66 0.99
70 0.158 0.534 0.314- 67 0.97 68 0.97
71 0.614 0.367 0.376-
72 0.308 0.505 0.391-
73 0.454 0.474 0.391-
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 : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.661169060 0.663064770 0.001123000
0.411185580 0.912995600 0.001027400
0.411229480 0.662989310 0.001186960
0.161158960 0.913085070 0.001115850
0.911240860 0.412920770 0.001168620
0.911181580 0.162994230 0.001143800
0.661241440 0.412987820 0.001115390
0.161084820 0.163038500 0.001111760
0.911195760 0.913041970 0.001244730
0.911171520 0.663040880 0.001187020
0.661178480 0.912996180 0.001145550
0.161130660 0.663027280 0.001209250
0.661284120 0.162913440 0.001146560
0.411218420 0.412994590 0.001190320
0.411229400 0.163022710 0.001181580
0.161169550 0.413012970 0.001166110
0.744646120 0.746122950 0.079981310
0.744636960 0.496240270 0.079959240
0.494559170 0.746280110 0.080062000
0.994869440 0.496268790 0.080109690
0.494492860 0.996208920 0.079984220
0.244528720 0.246542640 0.080110080
0.244648350 0.996317460 0.079881060
0.994836080 0.246530450 0.080168240
0.494292580 0.496378280 0.080053150
0.244543610 0.746048530 0.080078510
0.244390730 0.496294210 0.080184820
0.994854560 0.745791630 0.080075700
0.744592720 0.246266060 0.079971840
0.744613190 0.996170600 0.080018350
0.494194460 0.246416490 0.080083720
0.994834330 0.995811080 0.080102910
0.328152390 0.329243830 0.157822070
0.078268400 0.578959370 0.157573890
0.078754810 0.329225360 0.157888920
0.828095230 0.578686570 0.157352080
0.578445360 0.079250150 0.157489080
0.578220270 0.828860840 0.157449660
0.328244290 0.078805680 0.157411280
0.828092230 0.829233030 0.157313750
0.578401640 0.578404630 0.157583380
0.578524700 0.328877350 0.157374970
0.328401050 0.578737640 0.157765790
0.828148440 0.328859260 0.157506920
0.328033520 0.829168050 0.157388790
0.077869140 0.079101530 0.157349580
0.078419660 0.828514640 0.157722380
0.827936870 0.079299140 0.157536020
0.414699020 0.409711480 0.236677270
0.412539280 0.160214530 0.236404470
0.161046900 0.410854800 0.236662960
0.662098520 0.161642540 0.237478070
0.161613500 0.663270750 0.236099010
0.910974640 0.912371620 0.236545100
0.909393380 0.662669810 0.235839320
0.661572450 0.911602960 0.236525810
0.162039710 0.160453490 0.236449510
0.911112720 0.411347730 0.236516550
0.912039390 0.161346880 0.236598030
0.662304630 0.410998540 0.237462940
0.412134330 0.911076090 0.236586080
0.412918210 0.661831740 0.237021500
0.162220640 0.911978060 0.236513500
0.661714860 0.661425630 0.236658620
0.565354750 0.354751480 0.320399720
0.445514170 0.571121030 0.308666970
0.252713450 0.494818110 0.324993280
0.116994590 0.630675470 0.323608410
0.427715550 0.510162360 0.329282150
0.157794430 0.534246200 0.314380590
0.613601580 0.367210000 0.376006790
0.307800740 0.505455580 0.391313700
0.453641140 0.474040940 0.391273750
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)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
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 = 0.985183 1.861727 13.205631 0.970586
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
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 0.01735833 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)
0.66116906 0.66306477 0.00112300
0.41118558 0.91299560 0.00102740
0.41122948 0.66298931 0.00118696
0.16115896 0.91308507 0.00111585
0.91124086 0.41292077 0.00116862
0.91118158 0.16299423 0.00114380
0.66124144 0.41298782 0.00111539
0.16108482 0.16303850 0.00111176
0.91119576 0.91304197 0.00124473
0.91117152 0.66304088 0.00118702
0.66117848 0.91299618 0.00114555
0.16113066 0.66302728 0.00120925
0.66128412 0.16291344 0.00114656
0.41121842 0.41299459 0.00119032
0.41122940 0.16302271 0.00118158
0.16116955 0.41301297 0.00116611
0.74464612 0.74612295 0.07998131
0.74463696 0.49624027 0.07995924
0.49455917 0.74628011 0.08006200
0.99486944 0.49626879 0.08010969
0.49449286 0.99620892 0.07998422
0.24452872 0.24654264 0.08011008
0.24464835 0.99631746 0.07988106
0.99483608 0.24653045 0.08016824
0.49429258 0.49637828 0.08005315
0.24454361 0.74604853 0.08007851
0.24439073 0.49629421 0.08018482
0.99485456 0.74579163 0.08007570
0.74459272 0.24626606 0.07997184
0.74461319 0.99617060 0.08001835
0.49419446 0.24641649 0.08008372
0.99483433 0.99581108 0.08010291
0.32815239 0.32924383 0.15782207
0.07826840 0.57895937 0.15757389
0.07875481 0.32922536 0.15788892
0.82809523 0.57868657 0.15735208
0.57844536 0.07925015 0.15748908
0.57822027 0.82886084 0.15744966
0.32824429 0.07880568 0.15741128
0.82809223 0.82923303 0.15731375
0.57840164 0.57840463 0.15758338
0.57852470 0.32887735 0.15737497
0.32840105 0.57873764 0.15776579
0.82814844 0.32885926 0.15750692
0.32803352 0.82916805 0.15738879
0.07786914 0.07910153 0.15734958
0.07841966 0.82851464 0.15772238
0.82793687 0.07929914 0.15753602
0.41469902 0.40971148 0.23667727
0.41253928 0.16021453 0.23640447
0.16104690 0.41085480 0.23666296
0.66209852 0.16164254 0.23747807
0.16161350 0.66327075 0.23609901
0.91097464 0.91237162 0.23654510
0.90939338 0.66266981 0.23583932
0.66157245 0.91160296 0.23652581
0.16203971 0.16045349 0.23644951
0.91111272 0.41134773 0.23651655
0.91203939 0.16134688 0.23659803
0.66230463 0.41099854 0.23746294
0.41213433 0.91107609 0.23658608
0.41291821 0.66183174 0.23702150
0.16222064 0.91197806 0.23651350
0.66171486 0.66142563 0.23665862
0.56535475 0.35475148 0.32039972
0.44551417 0.57112103 0.30866697
0.25271345 0.49481811 0.32499328
0.11699459 0.63067547 0.32360841
0.42771555 0.51016236 0.32928215
0.15779443 0.53424620 0.31438059
0.61360158 0.36721000 0.37600679
0.30780074 0.50545558 0.39131370
0.45364114 0.47404094 0.39127375
position of ions in cartesian coordinates (Angst):
11.00598054 6.36644055 0.03262586
9.61991780 8.76616052 0.02984845
8.23450733 6.36571602 0.03448405
6.84839386 8.76701957 0.03241813
12.39184079 3.96467382 0.03395123
11.00572847 1.56499504 0.03323015
9.62049414 3.96531760 0.03240477
2.68972679 1.56542010 0.03229931
15.16373726 8.76660575 0.03616241
13.77760016 6.36621117 0.03448579
12.39156707 8.76616609 0.03328099
5.46189744 6.36608059 0.03513163
8.23469269 1.56421933 0.03331033
6.84855167 3.96538261 0.03458167
5.46296698 1.56526849 0.03432775
4.07638697 3.96555908 0.03387831
12.39191109 7.16392669 2.32364996
11.00659758 4.76466904 2.32300877
9.62009352 7.16543567 2.32599420
13.78105794 4.76494287 2.32737970
11.00482602 9.56513625 2.32373450
4.07776185 2.36718814 2.32739104
8.23542684 9.56617840 2.32073745
12.39627627 2.36707110 2.32908072
8.23181975 4.76599414 2.32573708
6.84691248 7.16321215 2.32647385
5.46071712 4.76518694 2.32956241
15.16411016 7.16074551 2.32639221
9.62038775 2.36453255 2.32337483
13.77767245 9.56476832 2.32472606
6.84508141 2.36597691 2.32662521
16.54985600 9.56131637 2.32718273
5.46333889 3.16124663 4.58511177
4.07718573 5.55889949 4.57790154
2.69819070 3.16106929 4.58705393
12.38892788 5.55628019 4.57145743
6.85248452 0.76092320 4.57543761
11.00541778 7.95833756 4.57429236
4.07606661 0.75665561 4.57317733
13.77778620 7.96191115 4.57034385
9.61903732 5.55357313 4.57817725
8.23715987 3.15772786 4.57212244
6.84915203 5.55677054 4.58347670
11.00461280 3.15755417 4.57595590
8.23332553 7.96128725 4.57252394
1.30182261 0.75949622 4.57138480
5.46225971 7.95501351 4.58221554
9.61884329 0.76139358 4.57680133
6.86894098 3.93385971 6.87604552
5.46192248 1.53830565 6.86812002
4.06306346 3.94483733 6.87562978
8.23667669 1.55201674 6.89931069
5.46860030 6.36841828 6.85924567
15.15756967 8.76016936 6.87220566
13.75582909 6.36264833 6.85170105
12.38821173 8.75278904 6.87164524
2.68598369 1.54060003 6.86942854
12.38170005 3.94957022 6.87137621
11.00610692 1.54917795 6.87374340
9.62125414 3.94621746 6.89887112
9.61979579 8.74773028 6.87339623
8.24681318 6.35460157 6.88604623
6.85402795 8.75639058 6.87128760
11.00294529 6.35070229 6.87550369
8.23457789 3.40615926 9.30838461
8.10535109 5.48363938 8.96751993
5.54480759 4.75101411 9.44183861
4.79322467 6.05545351 9.40160480
7.57009829 4.89834249 9.56644063
4.71101761 5.12958436 9.13351437
8.83854879 3.52578020 10.92390411
6.21452310 4.85315017 11.36860676
7.65729543 4.55152136 11.36744612
--------------------------------------------------------------------------------------------------------
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 4627 (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 : 8984
total energy-change (2. order) : 0.4226567E+04 (-0.2537887E+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 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14414.806378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009667 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66195935
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404732.88120871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48597907
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00016751
eigenvalues EBANDS = 2484.26205205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.56657375 eV
energy without entropy = 4226.56674126 energy(sigma->0) = 4226.56662959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4326535E+04 (-0.3920517E+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 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14414.806378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009667 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66195935
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404732.88120871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48597907
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00171788
eigenvalues EBANDS = -1842.27510516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.96869806 eV
energy without entropy = -99.97041595 energy(sigma->0) = -99.96927069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3239866E+03 (-0.3025217E+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 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14414.806378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009667 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66195935
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404732.88120871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48597907
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01288880
eigenvalues EBANDS = -2166.27291373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.95533572 eV
energy without entropy = -423.96822451 energy(sigma->0) = -423.95963198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8749613E+01 (-0.8630064E+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 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14414.806378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009667 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66195935
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404732.88120871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48597907
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01398404
eigenvalues EBANDS = -2175.02362192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.70494867 eV
energy without entropy = -432.71893271 energy(sigma->0) = -432.70961001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2928907E+00 (-0.2922453E+00)
number of electron 674.0000008 magnetization 69.8993235
augmentation part 188.0248300 magnetization 53.2150990
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14414.806378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98456E+01 rms(broyden)= 0.98452E+01
rms(prec ) = 0.99324E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66195935
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404732.88120871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48597907
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01398323
eigenvalues EBANDS = -2175.31651184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.99783940 eV
energy without entropy = -433.01182263 energy(sigma->0) = -433.00250048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9656
total energy-change (2. order) : 0.2849575E+02 (-0.1056024E+02)
number of electron 674.0000009 magnetization 68.0869302
augmentation part 200.7829940 magnetization 52.8964637
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 1.445361 electrons x Angstroem
Tr[quadrupol] -14398.650860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.061117 eV
added-field ion interaction 7.668244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83913E+01 rms(broyden)= 0.83901E+01
rms(prec ) = 0.95451E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6973
0.6973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.25941970
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -403808.34277801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81514372
PAW double counting = 51910.01464033 -50202.36751692
entropy T*S EENTRO = -0.00492716
eigenvalues EBANDS = -2992.06211152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.50209406 eV
energy without entropy = -404.49716690 energy(sigma->0) = -404.50045168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11553
total energy-change (2. order) :-0.4715285E+03 (-0.4568353E+02)
number of electron 674.0000008 magnetization 66.8489477
augmentation part 181.1877648 magnetization 49.7482163
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -7.488221 electrons x Angstroem
Tr[quadrupol] -14412.227939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.640461 eV
added-field ion interaction -285.491545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15961E+02 rms(broyden)= 0.15960E+02
rms(prec ) = 0.21892E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4503
0.8080 0.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1066.52028682
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404658.20073019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.84974103
PAW double counting = 54363.82626633 -52674.84493192
entropy T*S EENTRO = 0.00127295
eigenvalues EBANDS = -2293.36857214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -876.03063133 eV
energy without entropy = -876.03190428 energy(sigma->0) = -876.03105564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9995
total energy-change (2. order) : 0.3910607E+03 (-0.8989778E+01)
number of electron 674.0000008 magnetization 63.1747417
augmentation part 193.5634765 magnetization 51.5436905
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.591321 electrons x Angstroem
Tr[quadrupol] -14421.446470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010230 eV
added-field ion interaction -17.251485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92870E+01 rms(broyden)= 0.92867E+01
rms(prec ) = 0.10450E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5417
1.2139 0.2609 0.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.39057795
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404647.22655375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.69446318
PAW double counting = 55894.01665600 -54224.73730956
entropy T*S EENTRO = 0.00908571
eigenvalues EBANDS = -2162.30290416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -484.96994884 eV
energy without entropy = -484.97903455 energy(sigma->0) = -484.97297741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10285
total energy-change (2. order) :-0.1610866E+02 (-0.7241328E+01)
number of electron 674.0000009 magnetization 59.5082366
augmentation part 197.3217394 magnetization 46.5968866
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -2.876222 electrons x Angstroem
Tr[quadrupol] -14400.018777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.242021 eV
added-field ion interaction -118.238748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93404E+01 rms(broyden)= 0.93402E+01
rms(prec ) = 0.13090E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7326
1.9631 0.5714 0.2885 0.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1235.17152348
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -403997.78563350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.57267319
PAW double counting = 59689.85431240 -58058.76380692
entropy T*S EENTRO = 0.01063530
eigenvalues EBANDS = -2696.32434704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -501.07860730 eV
energy without entropy = -501.08924260 energy(sigma->0) = -501.08215240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10398
total energy-change (2. order) : 0.1172275E+03 (-0.4608170E+01)
number of electron 674.0000009 magnetization 58.2701255
augmentation part 198.8592988 magnetization 43.2062859
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -3.400929 electrons x Angstroem
Tr[quadrupol] -14442.123860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.338379 eV
added-field ion interaction -149.956106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43382E+01 rms(broyden)= 0.43379E+01
rms(prec ) = 0.57406E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6710
1.8801 0.5558 0.5558 0.2540 0.1093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1203.35780710
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404927.51258604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.17350991
PAW double counting = 62402.04235782 -60781.49564249
entropy T*S EENTRO = 0.00935315
eigenvalues EBANDS = -1613.61191615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.85108091 eV
energy without entropy = -383.86043406 energy(sigma->0) = -383.85419862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10300
total energy-change (2. order) : 0.1403658E+02 (-0.2434948E+01)
number of electron 674.0000009 magnetization 57.0959461
augmentation part 199.5251340 magnetization 39.5319943
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -3.117489 electrons x Angstroem
Tr[quadrupol] -14445.608513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.284327 eV
added-field ion interaction -100.252677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30246E+01 rms(broyden)= 0.30243E+01
rms(prec ) = 0.33309E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6523
1.8886 0.6719 0.6719 0.1092 0.3400 0.2320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1253.11528839
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404893.73406454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.98272058
PAW double counting = 62115.15400852 -60491.35705570
entropy T*S EENTRO = -0.00392468
eigenvalues EBANDS = -1686.15751036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.81450199 eV
energy without entropy = -369.81057731 energy(sigma->0) = -369.81319376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10334
total energy-change (2. order) : 0.1588636E+01 (-0.9135903E+00)
number of electron 674.0000009 magnetization 55.8588400
augmentation part 201.3017482 magnetization 39.2334346
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.184330 electrons x Angstroem
Tr[quadrupol] -14436.484433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.041035 eV
added-field ion interaction -41.619476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27436E+01 rms(broyden)= 0.27431E+01
rms(prec ) = 0.34135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6357
2.0851 0.5841 0.5841 0.5187 0.1091 0.2842 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.99178125
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404628.74714583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.81283496
PAW double counting = 62068.05220212 -60447.76489930
entropy T*S EENTRO = 0.01998887
eigenvalues EBANDS = -2001.77666371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.22586585 eV
energy without entropy = -368.24585472 energy(sigma->0) = -368.23252880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10225
total energy-change (2. order) : 0.6233931E+00 (-0.4707053E+00)
number of electron 674.0000009 magnetization 54.9389504
augmentation part 201.1863828 magnetization 39.1707274
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.647107 electrons x Angstroem
Tr[quadrupol] -14430.768733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012251 eV
added-field ion interaction -26.601939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16780E+01 rms(broyden)= 0.16779E+01
rms(prec ) = 0.18800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6213
2.0550 0.6463 0.6463 0.4820 0.4820 0.1091 0.2620 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.03810331
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404531.50011276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.29292214
PAW double counting = 62420.78575101 -60804.74508071
entropy T*S EENTRO = -0.01613979
eigenvalues EBANDS = -2105.64395171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.60247272 eV
energy without entropy = -367.58633292 energy(sigma->0) = -367.59709279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10201
total energy-change (2. order) :-0.1720588E+01 (-0.1886890E+00)
number of electron 674.0000009 magnetization 54.0396905
augmentation part 200.9918944 magnetization 37.7673374
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.375790 electrons x Angstroem
Tr[quadrupol] -14427.178295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004131 eV
added-field ion interaction -13.205934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13822E+01 rms(broyden)= 0.13822E+01
rms(prec ) = 0.14993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6070
2.0389 0.7034 0.7034 0.4890 0.4890 0.1091 0.4021 0.2642 0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.44222751
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404470.61196917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.16531247
PAW double counting = 62170.22781210 -60552.19483503
entropy T*S EENTRO = -0.00443555
eigenvalues EBANDS = -2181.53320836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.32306022 eV
energy without entropy = -369.31862467 energy(sigma->0) = -369.32158171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10291
total energy-change (2. order) :-0.2927944E+01 (-0.1129403E+00)
number of electron 674.0000009 magnetization 50.3865535
augmentation part 200.8947482 magnetization 34.2300418
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.083537 electrons x Angstroem
Tr[quadrupol] -14424.041381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000204 eV
added-field ion interaction -2.935656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13684E+01 rms(broyden)= 0.13684E+01
rms(prec ) = 0.15321E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6750
1.9983 1.0704 1.0704 0.5973 0.5973 0.5353 0.1091 0.2757 0.2757 0.2202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.71643267
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404410.50867456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.25167216
PAW double counting = 61999.67349672 -60380.62853372
entropy T*S EENTRO = 0.00084182
eigenvalues EBANDS = -2253.94227559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.25100471 eV
energy without entropy = -372.25184652 energy(sigma->0) = -372.25128531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12059
total energy-change (2. order) :-0.1035142E+02 (-0.3870804E+00)
number of electron 674.0000009 magnetization 47.8880742
augmentation part 200.6255875 magnetization 32.6143411
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.814911 electrons x Angstroem
Tr[quadrupol] -14413.595170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019428 eV
added-field ion interaction 52.951435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99995E+00 rms(broyden)= 0.99987E+00
rms(prec ) = 0.10814E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6994
1.7468 1.7468 0.8596 0.8596 0.6207 0.6207 0.1091 0.3807 0.2698 0.2698
0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.58429954
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404193.38394692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.27750058
PAW double counting = 61674.50947000 -60054.74586847
entropy T*S EENTRO = -0.00044053
eigenvalues EBANDS = -2530.02947317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60242318 eV
energy without entropy = -382.60198265 energy(sigma->0) = -382.60227634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10776
total energy-change (2. order) :-0.3722213E+01 (-0.1403414E+00)
number of electron 674.0000009 magnetization 47.1093350
augmentation part 200.5751407 magnetization 32.5401121
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.064788 electrons x Angstroem
Tr[quadrupol] -14409.009169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033169 eV
added-field ion interaction 78.718738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93200E+00 rms(broyden)= 0.93196E+00
rms(prec ) = 0.10097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6757
1.7767 1.7767 0.8628 0.8628 0.6345 0.6345 0.1091 0.3552 0.3552 0.2679
0.2679 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.33786178
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404094.35407543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.91433561
PAW double counting = 61498.96707764 -59878.37505776
entropy T*S EENTRO = -0.00742908
eigenvalues EBANDS = -2656.99338456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.32463601 eV
energy without entropy = -386.31720693 energy(sigma->0) = -386.32215965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10077
total energy-change (2. order) :-0.4321011E+00 (-0.3090499E-01)
number of electron 674.0000009 magnetization 45.3751982
augmentation part 200.5045203 magnetization 31.1508418
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 1.032344 electrons x Angstroem
Tr[quadrupol] -14408.739280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031179 eV
added-field ion interaction 79.400324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84974E+00 rms(broyden)= 0.84973E+00
rms(prec ) = 0.93069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6871
1.7430 1.7430 0.9044 0.9044 0.7180 0.7180 0.5368 0.5368 0.1091 0.2795
0.2664 0.2664 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.02143747
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404090.17322887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.74018786
PAW double counting = 61473.99634588 -59853.05387806
entropy T*S EENTRO = -0.01101715
eigenvalues EBANDS = -2662.46262005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.75673711 eV
energy without entropy = -386.74571996 energy(sigma->0) = -386.75306472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11062
total energy-change (2. order) :-0.2752800E+01 (-0.4922489E-01)
number of electron 674.0000009 magnetization 43.4324554
augmentation part 200.4614600 magnetization 29.8157479
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.033433 electrons x Angstroem
Tr[quadrupol] -14407.887337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031244 eV
added-field ion interaction 73.317362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86578E+00 rms(broyden)= 0.86578E+00
rms(prec ) = 0.97803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7152
1.8740 1.8740 1.0685 1.0685 0.7261 0.7261 0.6029 0.6029 0.1091 0.3674
0.2679 0.2679 0.2530 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.93841011
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404089.47171343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.80695161
PAW double counting = 61463.30040756 -59842.14724520
entropy T*S EENTRO = -0.01311121
eigenvalues EBANDS = -2658.10927225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.50953702 eV
energy without entropy = -389.49642581 energy(sigma->0) = -389.50516661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11488
total energy-change (2. order) :-0.2421265E+01 (-0.5455547E-01)
number of electron 674.0000009 magnetization 40.3246102
augmentation part 200.3782658 magnetization 27.3845895
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.000263 electrons x Angstroem
Tr[quadrupol] -14407.897972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029271 eV
added-field ion interaction 67.979663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79161E+00 rms(broyden)= 0.79161E+00
rms(prec ) = 0.89907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7622
2.2563 2.2563 1.2332 1.2332 0.6149 0.6149 0.7183 0.7183 0.4241 0.1091
0.2762 0.2762 0.2778 0.2049 0.2194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.60268441
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404103.46400063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.10425055
PAW double counting = 61422.64226376 -59800.90703871
entropy T*S EENTRO = -0.00998222
eigenvalues EBANDS = -2640.08501502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.93080208 eV
energy without entropy = -391.92081986 energy(sigma->0) = -391.92747467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12297
total energy-change (2. order) :-0.3623200E+01 (-0.1012003E+00)
number of electron 674.0000009 magnetization 37.4089931
augmentation part 200.2387524 magnetization 25.3906623
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.902603 electrons x Angstroem
Tr[quadrupol] -14408.885072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023834 eV
added-field ion interaction 58.649459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60703E+00 rms(broyden)= 0.60701E+00
rms(prec ) = 0.66298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7846
2.5178 2.5178 1.3141 1.3141 0.6263 0.6263 0.7083 0.7083 0.4468 0.4468
0.1091 0.2671 0.2671 0.2723 0.2092 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.27791696
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404140.08963924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.36135685
PAW double counting = 61320.56103955 -59697.51463531
entropy T*S EENTRO = -0.01211516
eigenvalues EBANDS = -2596.32396175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.55400232 eV
energy without entropy = -395.54188716 energy(sigma->0) = -395.54996393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11957
total energy-change (2. order) :-0.3020025E+01 (-0.7120177E-01)
number of electron 674.0000009 magnetization 35.0713984
augmentation part 200.1418695 magnetization 23.9832071
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.838191 electrons x Angstroem
Tr[quadrupol] -14409.868251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020554 eV
added-field ion interaction 49.462377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50893E+00 rms(broyden)= 0.50891E+00
rms(prec ) = 0.51901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7915
2.6268 2.6268 1.4082 1.4082 0.6374 0.6374 0.7163 0.7163 0.5124 0.5124
0.1091 0.3332 0.2693 0.2693 0.2667 0.2050 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.09411515
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404170.24308886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.01723345
PAW double counting = 61226.90735428 -59602.91926981
entropy T*S EENTRO = -0.01186545
eigenvalues EBANDS = -2558.60454197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.57402742 eV
energy without entropy = -398.56216197 energy(sigma->0) = -398.57007227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11393
total energy-change (2. order) :-0.2080364E+01 (-0.3537350E-01)
number of electron 674.0000009 magnetization 31.6342201
augmentation part 200.1245364 magnetization 21.2527430
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.809865 electrons x Angstroem
Tr[quadrupol] -14410.486690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019188 eV
added-field ion interaction 45.374503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50580E+00 rms(broyden)= 0.50579E+00
rms(prec ) = 0.52876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8327
3.4072 2.2997 1.5094 1.5094 0.8585 0.8585 0.6261 0.6261 0.5962 0.5962
0.4746 0.1091 0.3173 0.2686 0.2686 0.2570 0.2046 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.00760696
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404180.16941225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.38362583
PAW double counting = 61194.64666188 -59570.66047407
entropy T*S EENTRO = -0.01209273
eigenvalues EBANDS = -2545.03634250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.65439107 eV
energy without entropy = -400.64229834 energy(sigma->0) = -400.65036016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12191
total energy-change (2. order) :-0.2598899E+01 (-0.6003487E-01)
number of electron 674.0000009 magnetization 26.6223580
augmentation part 200.1007126 magnetization 17.3960566
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.731697 electrons x Angstroem
Tr[quadrupol] -14410.996334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015663 eV
added-field ion interaction 34.445596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55399E+00 rms(broyden)= 0.55399E+00
rms(prec ) = 0.59214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8790
4.4725 2.0966 1.5523 1.5523 1.0642 1.0642 0.6279 0.6279 0.6310 0.6310
0.4853 0.1091 0.3459 0.2691 0.2691 0.2612 0.2362 0.2055 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.08222575
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404188.06286372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.35897196
PAW double counting = 61175.72954317 -59551.99547873
entropy T*S EENTRO = -0.01464917
eigenvalues EBANDS = -2526.53707484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25328979 eV
energy without entropy = -403.23864062 energy(sigma->0) = -403.24840673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12851
total energy-change (2. order) :-0.2881975E+01 (-0.9758002E-01)
number of electron 674.0000009 magnetization 23.0803410
augmentation part 200.0512762 magnetization 15.8716311
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.567519 electrons x Angstroem
Tr[quadrupol] -14411.958454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009423 eV
added-field ion interaction 23.330187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56303E+00 rms(broyden)= 0.56302E+00
rms(prec ) = 0.58892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8881
5.0018 2.0934 1.6155 1.6155 1.1203 1.1203 0.6299 0.6299 0.6461 0.6461
0.4505 0.1091 0.4051 0.2736 0.2736 0.2812 0.2594 0.2057 0.2004 0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.97305668
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404200.05936817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.06133074
PAW double counting = 61154.64888477 -59531.19256918
entropy T*S EENTRO = -0.02924708
eigenvalues EBANDS = -2503.72338849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.13526492 eV
energy without entropy = -406.10601784 energy(sigma->0) = -406.12551589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11938
total energy-change (2. order) :-0.1742032E+01 (-0.4968273E-01)
number of electron 674.0000009 magnetization 20.9555134
augmentation part 199.9848469 magnetization 15.4485359
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.483687 electrons x Angstroem
Tr[quadrupol] -14413.860878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006844 eV
added-field ion interaction 37.201641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53794E+00 rms(broyden)= 0.53793E+00
rms(prec ) = 0.55127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8494
5.0244 2.0989 1.6224 1.6224 1.1215 1.1215 0.6301 0.6301 0.6457 0.6457
0.4452 0.4093 0.1091 0.2743 0.2743 0.2789 0.2594 0.2058 0.2003 0.1842
0.0341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.84708900
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404213.55305510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.65453956
PAW double counting = 61130.78835615 -59507.29551723
entropy T*S EENTRO = -0.03222084
eigenvalues EBANDS = -2504.47252415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.87729682 eV
energy without entropy = -407.84507598 energy(sigma->0) = -407.86655654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11054
total energy-change (2. order) :-0.9937751E+00 (-0.1646719E-01)
number of electron 674.0000009 magnetization 22.7478957
augmentation part 199.9401904 magnetization 18.3215435
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.426727 electrons x Angstroem
Tr[quadrupol] -14414.942119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005327 eV
added-field ion interaction 39.186691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55039E+00 rms(broyden)= 0.55039E+00
rms(prec ) = 0.56436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8805
5.0717 2.0442 1.5492 1.5492 1.1594 1.1739 1.1739 0.6296 0.6296 0.6721
0.6721 0.4777 0.4777 0.1091 0.3285 0.2789 0.2675 0.2675 0.2556 0.2049
0.2006 0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.83365635
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404227.08239461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86525616
PAW double counting = 61104.78494407 -59481.08991014
entropy T*S EENTRO = -0.02450490
eigenvalues EBANDS = -2493.34415464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.87107190 eV
energy without entropy = -408.84656701 energy(sigma->0) = -408.86290361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10526
total energy-change (2. order) : 0.5215960E+00 (-0.7930760E-02)
number of electron 674.0000009 magnetization 27.0572260
augmentation part 199.9791822 magnetization 21.5544084
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.510530 electrons x Angstroem
Tr[quadrupol] -14414.598092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007625 eV
added-field ion interaction 51.452097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53181E+00 rms(broyden)= 0.53181E+00
rms(prec ) = 0.55364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9545
5.2752 2.8507 2.0281 1.5602 1.5602 1.2645 1.2645 0.6305 0.6305 0.7149
0.7149 0.5303 0.5017 0.1091 0.3632 0.3162 0.2701 0.2701 0.2608 0.2553
0.2048 0.2005 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.09676471
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404216.70637836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30561397
PAW double counting = 61122.21825213 -59498.64048296
entropy T*S EENTRO = -0.03126665
eigenvalues EBANDS = -2515.77801455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.34947590 eV
energy without entropy = -408.31820925 energy(sigma->0) = -408.33905369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12096
total energy-change (2. order) : 0.1072582E+01 (-0.2470507E-01)
number of electron 674.0000009 magnetization 29.7685698
augmentation part 200.0134469 magnetization 21.6909487
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.559675 electrons x Angstroem
Tr[quadrupol] -14412.267428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009164 eV
added-field ion interaction 36.366650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47464E+00 rms(broyden)= 0.47462E+00
rms(prec ) = 0.48931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0354
5.8762 4.4633 2.0045 1.6131 1.6131 1.3126 1.3126 0.7359 0.7359 0.6306
0.6306 0.5795 0.4853 0.4853 0.1091 0.3483 0.2861 0.2708 0.2708 0.2617
0.2423 0.2048 0.2005 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.00977911
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404199.90000187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.44828423
PAW double counting = 61169.89807491 -59546.50204058
entropy T*S EENTRO = -0.01884150
eigenvalues EBANDS = -2517.39818359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.27689349 eV
energy without entropy = -407.25805198 energy(sigma->0) = -407.27061299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11069
total energy-change (2. order) :-0.1905732E+00 (-0.1083665E-01)
number of electron 674.0000009 magnetization 32.9746780
augmentation part 200.0108829 magnetization 23.7820902
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.606809 electrons x Angstroem
Tr[quadrupol] -14412.792820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010772 eV
added-field ion interaction 55.723838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54912E+00 rms(broyden)= 0.54911E+00
rms(prec ) = 0.57386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0638
5.7929 5.9621 1.9441 1.6447 1.6447 1.3319 1.3319 0.7542 0.7542 0.6299
0.6299 0.5922 0.5144 0.5144 0.1091 0.3546 0.2910 0.2706 0.2706 0.2645
0.2475 0.2047 0.2006 0.1768 0.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.36535796
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404200.90041411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.57649383
PAW double counting = 61208.32749379 -59585.01691264
entropy T*S EENTRO = -0.01032464
eigenvalues EBANDS = -2535.99519671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.46746671 eV
energy without entropy = -407.45714207 energy(sigma->0) = -407.46402517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10395
total energy-change (2. order) : 0.5123287E+00 (-0.6770546E-02)
number of electron 674.0000009 magnetization 23.9638959
augmentation part 200.0101910 magnetization 13.9337922
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.648079 electrons x Angstroem
Tr[quadrupol] -14412.837304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012288 eV
added-field ion interaction 67.248228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63597E+00 rms(broyden)= 0.63597E+00
rms(prec ) = 0.65825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9853
7.4627 2.0552 2.0362 1.6716 1.6716 1.1388 1.2839 1.2839 0.7642 0.7642
0.6301 0.6301 0.6222 0.5066 0.5066 0.1091 0.3561 0.3008 0.2703 0.2703
0.2620 0.2502 0.2048 0.2006 0.1764 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.88823312
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404201.22194000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.35581090
PAW double counting = 61253.42787675 -59630.25898975
entropy T*S EENTRO = -0.00617871
eigenvalues EBANDS = -2547.32598609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.95513798 eV
energy without entropy = -406.94895928 energy(sigma->0) = -406.95307841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13052
total energy-change (2. order) :-0.1865043E+01 (-0.4945561E-01)
number of electron 674.0000009 magnetization 17.9056616
augmentation part 199.9946703 magnetization 10.8846695
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.486820 electrons x Angstroem
Tr[quadrupol] -14414.619439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006933 eV
added-field ion interaction 51.967598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50996E+00 rms(broyden)= 0.50994E+00
rms(prec ) = 0.53448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1076
10.0844 2.0413 2.0413 2.0681 1.7729 1.7729 1.2694 1.2694 0.8191 0.8191
0.6290 0.6290 0.5629 0.5629 0.5418 0.4372 0.1091 0.3530 0.2995 0.2699
0.2699 0.2615 0.2487 0.2049 0.2005 0.1764 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.61295747
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404220.03075953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17061634
PAW double counting = 61165.05394965 -59541.70076233
entropy T*S EENTRO = -0.02367931
eigenvalues EBANDS = -2513.08853918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.82018109 eV
energy without entropy = -408.79650178 energy(sigma->0) = -408.81228798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13272
total energy-change (2. order) :-0.8565065E+00 (-0.4061702E-01)
number of electron 674.0000009 magnetization 10.7898480
augmentation part 199.9381172 magnetization 6.7126362
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.175867 electrons x Angstroem
Tr[quadrupol] -14415.564174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000905 eV
added-field ion interaction 10.378041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58942E+00 rms(broyden)= 0.58940E+00
rms(prec ) = 0.59974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
13.5598 2.2409 2.2409 2.1029 1.8131 1.8131 1.2697 1.2697 0.8764 0.8764
0.6290 0.6290 0.6039 0.6039 0.4850 0.4850 0.1091 0.3561 0.3099 0.2691
0.2691 0.2746 0.2559 0.2456 0.2048 0.2005 0.1764 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.02942827
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404244.27490459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29109207
PAW double counting = 61140.35686128 -59517.08672537
entropy T*S EENTRO = -0.02633910
eigenvalues EBANDS = -2447.15213589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.67668755 eV
energy without entropy = -409.65034844 energy(sigma->0) = -409.66790784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12753
total energy-change (2. order) :-0.9987285E+00 (-0.2925757E-01)
number of electron 674.0000009 magnetization 5.8698026
augmentation part 199.8974033 magnetization 4.2155619
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.007186 electrons x Angstroem
Tr[quadrupol] -14418.280912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.552710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48870E+00 rms(broyden)= 0.48868E+00
rms(prec ) = 0.49459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2690
15.6344 2.2755 2.2755 2.0795 1.8111 1.8111 1.2596 1.2596 0.9090 0.9090
0.6289 0.6289 0.5830 0.5830 0.5182 0.4723 0.1091 0.3767 0.3294 0.2713
0.2713 0.2728 0.2515 0.2558 0.2558 0.2049 0.2005 0.1764 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09958116
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404278.10994385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.28947383
PAW double counting = 61110.71720555 -59487.40226106
entropy T*S EENTRO = 0.01074623
eigenvalues EBANDS = -2402.46625373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.67541607 eV
energy without entropy = -410.68616230 energy(sigma->0) = -410.67899814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11499
total energy-change (2. order) :-0.6880194E+00 (-0.1176216E-01)
number of electron 674.0000009 magnetization 4.3677833
augmentation part 199.9094284 magnetization 3.3606366
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.111771 electrons x Angstroem
Tr[quadrupol] -14419.831835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000365 eV
added-field ion interaction -9.263551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30702E+00 rms(broyden)= 0.30702E+00
rms(prec ) = 0.31867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2450
16.0205 2.2722 2.2722 2.0537 1.8160 1.8160 1.2590 1.2590 0.9188 0.9188
0.6289 0.6289 0.5698 0.5698 0.5608 0.4588 0.1091 0.3687 0.3121 0.2547
0.2547 0.2698 0.2698 0.2649 0.2505 0.1763 0.2059 0.2013 0.2013 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.38837649
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404294.50536039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56363288
PAW double counting = 61096.61837159 -59473.44124846
entropy T*S EENTRO = 0.01169670
eigenvalues EBANDS = -2377.18494005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.36343545 eV
energy without entropy = -411.37513215 energy(sigma->0) = -411.36733435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.1300535E+00 (-0.2192510E-02)
number of electron 674.0000009 magnetization 4.7300432
augmentation part 199.9330457 magnetization 3.9730319
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.144232 electrons x Angstroem
Tr[quadrupol] -14420.260468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000609 eV
added-field ion interaction -12.384260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25160E+00 rms(broyden)= 0.25160E+00
rms(prec ) = 0.26512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2381
16.0831 2.3220 2.3220 1.9774 1.8648 1.8648 1.2685 1.2685 0.9052 0.9052
0.6282 0.6282 0.5562 0.5562 0.5690 0.5690 0.5668 0.4808 0.1091 0.3580
0.3073 0.2697 0.2697 0.2738 0.2562 0.2482 0.2048 0.2005 0.1899 0.1764
0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.26742422
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404297.11586406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39241656
PAW double counting = 61103.78184737 -59480.79839283
entropy T*S EENTRO = 0.00545430
eigenvalues EBANDS = -2371.21241034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.49348899 eV
energy without entropy = -411.49894329 energy(sigma->0) = -411.49530709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10226
total energy-change (2. order) :-0.1019731E+00 (-0.8926855E-03)
number of electron 674.0000009 magnetization 4.6704471
augmentation part 199.9557795 magnetization 3.8886547
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.143886 electrons x Angstroem
Tr[quadrupol] -14420.086680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000606 eV
added-field ion interaction -12.354612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23165E+00 rms(broyden)= 0.23165E+00
rms(prec ) = 0.24112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3164
18.1245 2.4363 2.4363 2.0939 2.0939 1.7079 1.3735 1.3735 0.9559 0.9559
0.8515 0.8515 0.6296 0.6296 0.6173 0.6173 0.4867 0.4867 0.1091 0.3960
0.3570 0.2996 0.2697 0.2697 0.2639 0.2494 0.2494 0.2048 0.2005 0.1889
0.1764 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.29707528
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404290.88601662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25695068
PAW double counting = 61126.18898981 -59503.45661358
entropy T*S EENTRO = 0.00649407
eigenvalues EBANDS = -2377.18837751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.59546207 eV
energy without entropy = -411.60195614 energy(sigma->0) = -411.59762676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12252
total energy-change (2. order) :-0.4337551E+00 (-0.3918158E-02)
number of electron 674.0000009 magnetization 3.6181681
augmentation part 200.0115951 magnetization 2.8883681
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.160651 electrons x Angstroem
Tr[quadrupol] -14419.784947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000755 eV
added-field ion interaction -13.794099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18606E+00 rms(broyden)= 0.18606E+00
rms(prec ) = 0.19498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3313
19.4476 2.3316 2.3316 2.1352 2.1352 1.6197 1.4661 1.4661 1.0279 1.0279
0.8352 0.8352 0.6293 0.6293 0.5886 0.5886 0.5084 0.5084 0.4758 0.1091
0.3594 0.3411 0.3017 0.2698 0.2698 0.2625 0.2491 0.2432 0.2048 0.2005
0.1888 0.1764 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.85743884
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404272.30946869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69231963
PAW double counting = 61172.87549889 -59550.71316832
entropy T*S EENTRO = 0.00592037
eigenvalues EBANDS = -2393.62379368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.02921717 eV
energy without entropy = -412.03513754 energy(sigma->0) = -412.03119063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10801
total energy-change (2. order) :-0.2060287E+00 (-0.1200418E-02)
number of electron 674.0000009 magnetization 2.3359530
augmentation part 200.0272418 magnetization 1.8173099
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.186754 electrons x Angstroem
Tr[quadrupol] -14420.006255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001020 eV
added-field ion interaction -15.478181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15258E+00 rms(broyden)= 0.15258E+00
rms(prec ) = 0.16296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
20.6906 2.1466 2.1466 2.2264 2.2264 1.5890 1.5890 1.5245 1.1217 1.1217
0.7857 0.7857 0.6297 0.6297 0.6685 0.6685 0.5335 0.5121 0.5121 0.1091
0.3943 0.3572 0.3008 0.2698 0.2698 0.2635 0.2501 0.2501 0.2049 0.2005
0.2094 0.1890 0.1764 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.17309135
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404268.10311206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41792228
PAW double counting = 61176.53752929 -59554.47731256
entropy T*S EENTRO = 0.00367616
eigenvalues EBANDS = -2395.97307609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.23524584 eV
energy without entropy = -412.23892200 energy(sigma->0) = -412.23647123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10763
total energy-change (2. order) :-0.1365931E+00 (-0.1133198E-02)
number of electron 674.0000009 magnetization 1.5994365
augmentation part 200.0516687 magnetization 1.3469652
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.201675 electrons x Angstroem
Tr[quadrupol] -14420.168925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001190 eV
added-field ion interaction -16.113092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11618E+00 rms(broyden)= 0.11617E+00
rms(prec ) = 0.12813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
21.7158 2.5179 2.5179 2.0118 2.0118 1.5800 1.5800 1.5064 1.2031 1.2031
0.7913 0.7913 0.6304 0.6304 0.7053 0.7053 0.5464 0.5464 0.5037 0.5037
0.1091 0.3590 0.3388 0.2997 0.2698 0.2698 0.2624 0.2474 0.2474 0.2048
0.2005 0.1889 0.1764 0.1722 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.53801090
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404260.34289690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18176947
PAW double counting = 61178.24448564 -59556.30755970
entropy T*S EENTRO = 0.00141766
eigenvalues EBANDS = -2402.87310177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.37183890 eV
energy without entropy = -412.37325656 energy(sigma->0) = -412.37231146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10542
total energy-change (2. order) :-0.8532667E-01 (-0.7653562E-03)
number of electron 674.0000009 magnetization 1.5954221
augmentation part 200.0733032 magnetization 1.4946735
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.179581 electrons x Angstroem
Tr[quadrupol] -14419.884939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000943 eV
added-field ion interaction -13.812063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86984E-01 rms(broyden)= 0.86982E-01
rms(prec ) = 0.97781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3627
22.0429 2.6919 2.6919 1.9936 1.9936 1.5927 1.5927 1.5360 1.2461 1.2461
0.7633 0.7633 0.7553 0.7553 0.6305 0.6305 0.6303 0.6303 0.4992 0.4992
0.1091 0.3777 0.3580 0.3249 0.2992 0.2697 0.2697 0.2625 0.2479 0.2479
0.2048 0.2005 0.1889 0.1764 0.1684 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.83928643
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404244.89760673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98431966
PAW double counting = 61183.00677542 -59561.23468582
entropy T*S EENTRO = 0.00055329
eigenvalues EBANDS = -2420.34184362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.45716558 eV
energy without entropy = -412.45771886 energy(sigma->0) = -412.45735001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10776
total energy-change (2. order) :-0.1082570E+00 (-0.6298743E-03)
number of electron 674.0000009 magnetization 1.7310022
augmentation part 200.0872007 magnetization 1.6134038
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.133544 electrons x Angstroem
Tr[quadrupol] -14419.240027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000522 eV
added-field ion interaction -9.474328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62823E-01 rms(broyden)= 0.62821E-01
rms(prec ) = 0.68513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3656
22.3355 2.7837 2.7837 1.9883 1.9883 1.6187 1.6187 1.5331 1.3591 1.3591
0.8808 0.8808 0.7648 0.7648 0.6299 0.6299 0.6570 0.6570 0.5090 0.5090
0.4603 0.1091 0.3698 0.3529 0.3001 0.2697 0.2697 0.2825 0.2617 0.2479
0.2466 0.2048 0.2005 0.1889 0.1764 0.1689 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.17744314
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404224.79017095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77999487
PAW double counting = 61189.58174880 -59567.94904635
entropy T*S EENTRO = -0.00026987
eigenvalues EBANDS = -2444.55115805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.56542261 eV
energy without entropy = -412.56515274 energy(sigma->0) = -412.56533265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11354
total energy-change (2. order) :-0.1199283E+00 (-0.7521249E-03)
number of electron 674.0000009 magnetization 1.6440456
augmentation part 200.1037947 magnetization 1.4773686
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.072153 electrons x Angstroem
Tr[quadrupol] -14418.299141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction -4.903640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62175E-01 rms(broyden)= 0.62173E-01
rms(prec ) = 0.68154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3579
22.6417 2.8190 2.8190 1.9943 1.9943 1.5755 1.5755 1.5697 1.4246 1.4246
0.9411 0.9411 0.7835 0.7835 0.6299 0.6299 0.6362 0.6362 0.5367 0.5367
0.4614 0.4614 0.1091 0.3594 0.3473 0.3011 0.2698 0.2698 0.2677 0.2612
0.2474 0.2474 0.2048 0.2005 0.1888 0.1764 0.1688 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.74850013
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404198.60919667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54562236
PAW double counting = 61194.49297679 -59572.95357185
entropy T*S EENTRO = -0.00041097
eigenvalues EBANDS = -2475.09530647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.68535087 eV
energy without entropy = -412.68493990 energy(sigma->0) = -412.68521388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11230
total energy-change (2. order) :-0.4382132E-01 (-0.5890158E-03)
number of electron 674.0000009 magnetization 1.2821341
augmentation part 200.1191210 magnetization 1.1115780
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.024834 electrons x Angstroem
Tr[quadrupol] -14417.460842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -1.539553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58650E-01 rms(broyden)= 0.58649E-01
rms(prec ) = 0.64527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
23.0502 2.6730 2.6730 2.5155 2.0097 2.0097 1.6252 1.6252 1.2795 1.2795
1.0226 1.0226 0.7912 0.7912 0.6301 0.6301 0.7264 0.7264 0.7054 0.5920
0.5077 0.5077 0.1091 0.3725 0.3599 0.3123 0.2999 0.2697 0.2697 0.2629
0.2523 0.2471 0.2460 0.2048 0.2005 0.1888 0.1764 0.1688 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.11272116
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404176.20995301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40701944
PAW double counting = 61195.04263245 -59573.55355622
entropy T*S EENTRO = -0.00057257
eigenvalues EBANDS = -2500.71349923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72917219 eV
energy without entropy = -412.72859962 energy(sigma->0) = -412.72898133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12194
total energy-change (2. order) :-0.1150620E+00 (-0.1070486E-02)
number of electron 674.0000009 magnetization 1.1288738
augmentation part 200.1426472 magnetization 0.9919137
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.053652 electrons x Angstroem
Tr[quadrupol] -14416.048593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 2.845889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46156E-01 rms(broyden)= 0.46153E-01
rms(prec ) = 0.49025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
23.0009 4.0375 2.5938 2.5938 2.0072 2.0072 1.6063 1.6063 1.2375 1.2375
1.1199 1.1199 0.8339 0.7538 0.7538 0.7424 0.7424 0.6301 0.6301 0.5881
0.5096 0.5096 0.4399 0.1091 0.3702 0.3516 0.3048 0.2981 0.2698 0.2698
0.2623 0.2493 0.2459 0.2459 0.2048 0.2005 0.1888 0.1764 0.1688 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.49809770
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404142.94042495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16986811
PAW double counting = 61190.45475746 -59569.01497517
entropy T*S EENTRO = -0.00108920
eigenvalues EBANDS = -2538.19650391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.84423417 eV
energy without entropy = -412.84314497 energy(sigma->0) = -412.84387111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12211
total energy-change (2. order) :-0.9553676E-01 (-0.1030079E-02)
number of electron 674.0000009 magnetization 1.0491655
augmentation part 200.1589485 magnetization 0.9048717
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.144800 electrons x Angstroem
Tr[quadrupol] -14414.374212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000613 eV
added-field ion interaction 4.224459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41247E-01 rms(broyden)= 0.41243E-01
rms(prec ) = 0.44585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
22.8341 5.5980 2.7109 2.7109 2.0129 2.0129 1.5842 1.5842 1.5819 1.2383
1.2383 0.9124 0.9124 0.7611 0.7611 0.6301 0.6301 0.7019 0.7019 0.7018
0.5866 0.5151 0.5151 0.1091 0.3796 0.3606 0.3295 0.3001 0.2884 0.2698
0.2698 0.2619 0.2467 0.2467 0.2461 0.2048 0.2005 0.1888 0.1764 0.1688
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.87613798
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404110.45253251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98537239
PAW double counting = 61186.24153225 -59564.79427511
entropy T*S EENTRO = -0.00110704
eigenvalues EBANDS = -2571.98093469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.93977094 eV
energy without entropy = -412.93866389 energy(sigma->0) = -412.93940192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12227
total energy-change (2. order) :-0.7901358E-01 (-0.1057726E-02)
number of electron 674.0000009 magnetization 0.6347753
augmentation part 200.1655816 magnetization 0.4718692
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.219992 electrons x Angstroem
Tr[quadrupol] -14412.700754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001416 eV
added-field ion interaction 5.105398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41803E-01 rms(broyden)= 0.41800E-01
rms(prec ) = 0.43589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4380
23.0685 6.8468 2.7320 2.7320 2.0223 2.0223 1.8673 1.6074 1.6074 1.2512
1.2512 0.9693 0.9693 0.7826 0.7826 0.6301 0.6301 0.7287 0.7287 0.6579
0.6579 0.5116 0.5116 0.4458 0.1091 0.3736 0.3575 0.3182 0.3012 0.2698
0.2698 0.2772 0.2622 0.2487 0.2449 0.2449 0.2048 0.2005 0.1888 0.1764
0.1688 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.75627447
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404079.58699906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.84723393
PAW double counting = 61188.65562886 -59567.17978146
entropy T*S EENTRO = -0.00094992
eigenvalues EBANDS = -2603.69622713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.01878451 eV
energy without entropy = -413.01783459 energy(sigma->0) = -413.01846787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11406
total energy-change (2. order) :-0.5110884E-01 (-0.4680464E-03)
number of electron 674.0000009 magnetization 0.2284384
augmentation part 200.1635042 magnetization 0.1353244
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.225230 electrons x Angstroem
Tr[quadrupol] -14412.558904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001484 eV
added-field ion interaction 15.307035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30932E-01 rms(broyden)= 0.30931E-01
rms(prec ) = 0.34124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
23.3933 7.2096 2.7477 2.7477 2.0245 2.0245 1.9615 1.6387 1.6387 1.2568
1.2568 1.0541 1.0541 0.7825 0.7825 0.7742 0.7742 0.6301 0.6301 0.6583
0.6583 0.5186 0.5186 0.4792 0.1091 0.3868 0.3634 0.3410 0.3079 0.2987
0.2697 0.2697 0.2689 0.2609 0.2475 0.2475 0.2426 0.2048 0.2005 0.1888
0.1764 0.1688 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.95784322
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404069.05048291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.78784108
PAW double counting = 61190.80220809 -59569.28724022
entropy T*S EENTRO = -0.00119728
eigenvalues EBANDS = -2624.46490114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.06989335 eV
energy without entropy = -413.06869607 energy(sigma->0) = -413.06949426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.2237310E-01 (-0.1740201E-03)
number of electron 674.0000009 magnetization -0.0380348
augmentation part 200.1571739 magnetization -0.0489120
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.204720 electrons x Angstroem
Tr[quadrupol] -14412.819523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001226 eV
added-field ion interaction 18.799641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18007E-01 rms(broyden)= 0.18006E-01
rms(prec ) = 0.20603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4525
23.7227 7.7071 2.7958 2.7958 2.0235 2.0235 2.0212 1.6680 1.6680 1.2737
1.2737 1.1978 1.1978 0.8327 0.8327 0.7704 0.7704 0.6301 0.6301 0.6620
0.6620 0.5474 0.5474 0.4923 0.4923 0.1091 0.3722 0.3626 0.3273 0.3008
0.2960 0.2698 0.2698 0.2613 0.2613 0.2472 0.2472 0.2432 0.2048 0.2005
0.1888 0.1764 0.1688 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.45070708
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404070.49029598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.78403222
PAW double counting = 61191.85650279 -59570.30423498
entropy T*S EENTRO = -0.00116722
eigenvalues EBANDS = -2626.57384615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09226645 eV
energy without entropy = -413.09109923 energy(sigma->0) = -413.09187738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10877
total energy-change (2. order) :-0.3109646E-01 (-0.1149532E-03)
number of electron 674.0000009 magnetization -0.1780105
augmentation part 200.1512799 magnetization -0.1340411
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.190075 electrons x Angstroem
Tr[quadrupol] -14412.964012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001057 eV
added-field ion interaction 19.723212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17610E-01 rms(broyden)= 0.17609E-01
rms(prec ) = 0.20246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
24.6129 7.5884 2.8327 1.8967 1.8967 1.6563 1.6563 1.5552 1.5552 0.8241
0.8241 0.9825 0.9825 0.8955 0.8955 0.7512 0.6590 0.6590 0.5729 0.5380
0.3820 0.3820 0.3664 0.3491 0.3139 0.3014 0.1625 0.1663 0.1735 0.1778
0.1868 0.2006 0.2044 0.2842 0.2646 0.2524 0.2524 0.2399 0.2421 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.37444768
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404072.80096953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.77370071
PAW double counting = 61193.12899602 -59571.55131200
entropy T*S EENTRO = -0.00098533
eigenvalues EBANDS = -2625.23327626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12336292 eV
energy without entropy = -413.12237759 energy(sigma->0) = -413.12303447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11345
total energy-change (2. order) :-0.3583177E-01 (-0.1321746E-03)
number of electron 674.0000009 magnetization -0.0780445
augmentation part 200.1407400 magnetization -0.0120841
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.170924 electrons x Angstroem
Tr[quadrupol] -14413.038922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000855 eV
added-field ion interaction 18.755934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17031E-01 rms(broyden)= 0.17029E-01
rms(prec ) = 0.20115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
24.4469 8.8773 2.8642 1.9180 1.9180 1.7957 1.7957 1.5570 1.5570 1.1172
1.1172 0.8251 0.8251 0.8981 0.8981 0.7511 0.6753 0.6753 0.5701 0.5701
0.4902 0.3743 0.3743 0.3702 0.3176 0.3218 0.3029 0.1652 0.1666 0.1758
0.1851 0.1851 0.2006 0.2043 0.2782 0.2636 0.2495 0.2495 0.2404 0.2404
0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.40737176
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404078.02323810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.77564146
PAW double counting = 61192.80777531 -59571.18065789
entropy T*S EENTRO = -0.00079625
eigenvalues EBANDS = -2619.13132676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.15919469 eV
energy without entropy = -413.15839844 energy(sigma->0) = -413.15892927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10987
total energy-change (2. order) :-0.4598289E-01 (-0.6027882E-04)
number of electron 674.0000009 magnetization 0.0065102
augmentation part 200.1360478 magnetization 0.0449680
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.174667 electrons x Angstroem
Tr[quadrupol] -14412.572240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000893 eV
added-field ion interaction 11.870700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97665E-02 rms(broyden)= 0.97658E-02
rms(prec ) = 0.11743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
24.3180 9.9305 2.8435 1.9292 1.9292 1.9391 1.9391 1.5495 1.5495 1.1618
1.1618 0.8299 0.8299 0.9395 0.9395 0.7429 0.6662 0.6662 0.5862 0.5862
0.5491 0.4369 0.3729 0.3729 0.3344 0.3177 0.3177 0.3022 0.1653 0.1667
0.1760 0.1871 0.1871 0.2043 0.2007 0.2756 0.2491 0.2491 0.2637 0.2400
0.2400 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.52209963
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404078.08528521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.74127618
PAW double counting = 61194.97602378 -59573.35078057
entropy T*S EENTRO = -0.00095536
eigenvalues EBANDS = -2612.19359183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.20517758 eV
energy without entropy = -413.20422222 energy(sigma->0) = -413.20485913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11203
total energy-change (2. order) :-0.3437528E-01 (-0.4990452E-04)
number of electron 674.0000009 magnetization 0.0386356
augmentation part 200.1326394 magnetization 0.0531822
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.158153 electrons x Angstroem
Tr[quadrupol] -14412.693663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000732 eV
added-field ion interaction 14.051423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17518E-01 rms(broyden)= 0.17516E-01
rms(prec ) = 0.24672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
24.2847 10.2212 2.8454 1.9357 1.9357 1.9976 1.9976 1.5370 1.5370 1.1187
1.1187 0.9943 0.9943 0.8386 0.8386 0.7046 0.6492 0.6492 0.6197 0.5872
0.5872 0.4244 0.4244 0.1170 0.3684 0.3684 0.3368 0.3368 0.3118 0.3018
0.1663 0.1698 0.1764 0.1886 0.2006 0.2046 0.2750 0.2653 0.2506 0.2506
0.2416 0.2416 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.70298400
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404079.19077686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.71598059
PAW double counting = 61195.58670473 -59573.96402699
entropy T*S EENTRO = -0.00111332
eigenvalues EBANDS = -2613.27534081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.23955286 eV
energy without entropy = -413.23843955 energy(sigma->0) = -413.23918176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9141
total energy-change (2. order) :-0.1174716E-01 (-0.8770710E-05)
number of electron 674.0000009 magnetization 0.0258483
augmentation part 200.1326924 magnetization 0.0324240
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.158798 electrons x Angstroem
Tr[quadrupol] -14412.475081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000738 eV
added-field ion interaction 9.370807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10912E-01 rms(broyden)= 0.10912E-01
rms(prec ) = 0.15244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
24.3493 10.6922 2.9498 1.9412 1.9412 2.1630 2.1630 1.5403 1.5403 1.2288
1.1147 1.1147 1.0128 0.8288 0.8288 0.7090 0.7090 0.7299 0.7299 0.6215
0.6215 0.5551 0.4608 0.1248 0.3903 0.3624 0.3624 0.3300 0.3300 0.3131
0.3016 0.1663 0.1695 0.1765 0.1886 0.2005 0.2045 0.2744 0.2658 0.2540
0.2540 0.2426 0.2409 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.02236179
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404079.68113041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.70640330
PAW double counting = 61194.80587779 -59573.18100626
entropy T*S EENTRO = -0.00105315
eigenvalues EBANDS = -2608.10878888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.25130002 eV
energy without entropy = -413.25024687 energy(sigma->0) = -413.25094897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10552
total energy-change (2. order) :-0.1988852E-01 (-0.2047006E-04)
number of electron 674.0000009 magnetization 0.0650032
augmentation part 200.1327800 magnetization 0.0676726
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.143152 electrons x Angstroem
Tr[quadrupol] -14412.711229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000600 eV
added-field ion interaction 11.864444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13904E-01 rms(broyden)= 0.13903E-01
rms(prec ) = 0.20004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3163
17.1671 9.0894 2.3767 2.2583 1.7003 1.7003 1.7827 1.3689 1.3689 1.1807
1.1807 0.8476 0.8476 0.7613 0.7613 0.7033 0.7033 0.5796 0.0769 0.5042
0.4573 0.4096 0.4096 0.3929 0.3634 0.1663 0.1689 0.1762 0.3386 0.1888
0.2004 0.3245 0.3117 0.2933 0.2738 0.2296 0.2520 0.2520 0.2455 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.51613692
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404081.84475446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.69250560
PAW double counting = 61193.44408435 -59571.82217272
entropy T*S EENTRO = -0.00104266
eigenvalues EBANDS = -2608.44198136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.27118854 eV
energy without entropy = -413.27014588 energy(sigma->0) = -413.27084098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8752
total energy-change (2. order) :-0.3149859E-02 (-0.4626420E-05)
number of electron 674.0000009 magnetization 0.0700448
augmentation part 200.1326951 magnetization 0.0629203
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.139843 electrons x Angstroem
Tr[quadrupol] -14412.797310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000572 eV
added-field ion interaction 12.841861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10347E-01 rms(broyden)= 0.10347E-01
rms(prec ) = 0.14810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
17.2589 9.1179 2.6036 2.3617 1.7063 1.7063 1.8041 1.4177 1.4177 1.2339
1.2339 0.8582 0.8582 0.9105 0.8473 0.6861 0.6861 0.5873 0.5505 0.0766
0.4589 0.4589 0.3904 0.3904 0.3800 0.3415 0.3415 0.1663 0.1688 0.1762
0.1888 0.2004 0.3180 0.3011 0.2265 0.2819 0.2733 0.2548 0.2489 0.2452
0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.49358137
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404082.49202406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.69131956
PAW double counting = 61193.93025053 -59572.31302066
entropy T*S EENTRO = -0.00106515
eigenvalues EBANDS = -2608.76941580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.27433840 eV
energy without entropy = -413.27327325 energy(sigma->0) = -413.27398335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8685
total energy-change (2. order) :-0.2263196E-02 (-0.4914482E-05)
number of electron 674.0000009 magnetization 0.0457070
augmentation part 200.1331417 magnetization 0.0350160
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.135143 electrons x Angstroem
Tr[quadrupol] -14412.903804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000534 eV
added-field ion interaction 13.216764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46073E-02 rms(broyden)= 0.46067E-02
rms(prec ) = 0.56456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
17.2669 9.2608 2.7979 2.3358 1.7175 1.7175 1.9396 1.4812 1.2112 1.2112
1.2409 1.2409 0.8400 0.8400 0.8691 0.7014 0.7014 0.6318 0.6318 0.5341
0.0581 0.4540 0.4540 0.4044 0.3640 0.3640 0.1663 0.1688 0.1761 0.3286
0.3286 0.1888 0.2004 0.3091 0.2961 0.2226 0.2741 0.2590 0.2515 0.2489
0.2469 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.86852249
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404083.96329503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.69286273
PAW double counting = 61193.50242869 -59571.88773207
entropy T*S EENTRO = -0.00101399
eigenvalues EBANDS = -2607.67441021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.27660159 eV
energy without entropy = -413.27558760 energy(sigma->0) = -413.27626360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7860
total energy-change (2. order) :-0.1665795E-02 (-0.3340492E-05)
number of electron 674.0000009 magnetization 0.0205779
augmentation part 200.1336449 magnetization 0.0120182
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.130128 electrons x Angstroem
Tr[quadrupol] -14412.970719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000495 eV
added-field ion interaction 13.114506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24460E-02 rms(broyden)= 0.24455E-02
rms(prec ) = 0.28149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3230
17.4923 9.4522 2.9304 2.2099 2.2099 1.7200 1.7200 1.4673 1.4673 1.3743
1.3743 1.1352 0.8966 0.8966 0.8876 0.7033 0.7033 0.6683 0.6244 0.0527
0.5337 0.4629 0.4629 0.4136 0.3843 0.3843 0.3670 0.1663 0.1688 0.1761
0.1888 0.2004 0.3259 0.3259 0.3117 0.2926 0.2240 0.2744 0.2557 0.2509
0.2483 0.2465 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.76630294
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404085.17912761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.69388617
PAW double counting = 61192.71195795 -59571.09918887
entropy T*S EENTRO = -0.00100623
eigenvalues EBANDS = -2606.35712753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.27826739 eV
energy without entropy = -413.27726116 energy(sigma->0) = -413.27793198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7294
total energy-change (2. order) :-0.1148999E-02 (-0.2201502E-05)
number of electron 674.0000009 magnetization 0.0128239
augmentation part 200.1337274 magnetization 0.0076874
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.125399 electrons x Angstroem
Tr[quadrupol] -14413.000440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000460 eV
added-field ion interaction 12.637969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29670E-02 rms(broyden)= 0.29667E-02
rms(prec ) = 0.41561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3293
17.8402 9.5225 3.0907 2.3466 2.3466 1.7328 1.7328 1.5520 1.5520 1.3883
1.3883 0.9306 0.9306 1.0334 0.8873 0.8042 0.6908 0.6908 0.5890 0.5890
0.0532 0.5089 0.4691 0.4691 0.3975 0.3726 0.3726 0.1663 0.1689 0.1761
0.1888 0.2004 0.3306 0.3239 0.3130 0.3090 0.2917 0.2242 0.2737 0.2558
0.2498 0.2498 0.2461 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.28980121
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404086.16537169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.69531723
PAW double counting = 61192.16168258 -59570.55085654
entropy T*S EENTRO = -0.00101587
eigenvalues EBANDS = -2604.89500910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.27941639 eV
energy without entropy = -413.27840052 energy(sigma->0) = -413.27907777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6918
total energy-change (2. order) :-0.6600747E-03 (-0.1337216E-05)
number of electron 674.0000009 magnetization 0.0133426
augmentation part 200.1335180 magnetization 0.0098056
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.122569 electrons x Angstroem
Tr[quadrupol] -14413.010837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000440 eV
added-field ion interaction 11.987020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19889E-02 rms(broyden)= 0.19885E-02
rms(prec ) = 0.28433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
14.6287 8.8679 3.0704 2.3744 1.6232 1.6232 1.9159 1.4549 1.4549 1.2421
1.2421 0.7817 0.7817 0.7806 0.7421 0.7421 0.6242 0.6242 0.5797 0.0504
0.4909 0.4319 0.4319 0.3971 0.3777 0.1661 0.1759 0.1689 0.1886 0.3331
0.3117 0.3087 0.2941 0.2300 0.2740 0.2401 0.2554 0.2528 0.2442 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.63887338
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404086.99636239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.69732812
PAW double counting = 61192.11607918 -59570.50709322
entropy T*S EENTRO = -0.00101229
eigenvalues EBANDS = -2603.41392503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28007646 eV
energy without entropy = -413.27906418 energy(sigma->0) = -413.27973903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6523
total energy-change (2. order) :-0.4425364E-03 (-0.7685653E-06)
number of electron 674.0000009 magnetization 0.0107858
augmentation part 200.1334756 magnetization 0.0076785
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.120856 electrons x Angstroem
Tr[quadrupol] -14413.027932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000427 eV
added-field ion interaction 11.819503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12759E-02 rms(broyden)= 0.12753E-02
rms(prec ) = 0.17517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
15.1499 8.9393 3.4516 2.3862 1.6336 1.6336 1.8869 1.6157 1.6157 1.2874
1.2874 0.8615 0.8615 0.7485 0.7485 0.7275 0.6528 0.6222 0.6222 0.0455
0.4922 0.4922 0.4193 0.3985 0.3765 0.1661 0.1689 0.1758 0.1886 0.3329
0.3252 0.3127 0.3068 0.2870 0.2300 0.2740 0.2554 0.2401 0.2517 0.2447
0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.47136867
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404087.45756952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.69822178
PAW double counting = 61192.26623001 -59570.65894910
entropy T*S EENTRO = -0.00099959
eigenvalues EBANDS = -2602.78485704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28051900 eV
energy without entropy = -413.27951941 energy(sigma->0) = -413.28018580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6773
total energy-change (2. order) :-0.4978055E-03 (-0.1041772E-05)
number of electron 674.0000009 magnetization 0.0104435
augmentation part 200.1334982 magnetization 0.0080156
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.118436 electrons x Angstroem
Tr[quadrupol] -14413.033151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000410 eV
added-field ion interaction 11.229439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87144E-03 rms(broyden)= 0.87063E-03
rms(prec ) = 0.11274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
15.1544 9.0016 3.7011 1.6249 1.6249 2.3670 1.8600 1.8600 1.8439 1.3177
1.3177 0.8806 0.8806 0.7526 0.7526 0.7609 0.7609 0.6035 0.6035 0.0473
0.5692 0.4994 0.4422 0.4028 0.4028 0.3786 0.1661 0.1688 0.1758 0.1886
0.3338 0.2269 0.3147 0.3110 0.3035 0.2799 0.2740 0.2402 0.2445 0.2540
0.2520 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.88132117
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404088.10789776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.69925597
PAW double counting = 61192.26948174 -59570.66399040
entropy T*S EENTRO = -0.00100140
eigenvalues EBANDS = -2601.54422193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28101681 eV
energy without entropy = -413.28001540 energy(sigma->0) = -413.28068300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5976
total energy-change (2. order) :-0.2324686E-03 (-0.5743070E-06)
number of electron 674.0000009 magnetization 0.0061803
augmentation part 200.1333066 magnetization 0.0041852
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.116872 electrons x Angstroem
Tr[quadrupol] -14413.034331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000400 eV
added-field ion interaction 10.732467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79542E-03 rms(broyden)= 0.79455E-03
rms(prec ) = 0.86989E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
15.2518 8.9775 3.9914 2.4694 1.6396 1.6396 2.2091 1.8284 1.6070 1.3296
1.3296 1.3489 0.8331 0.8331 0.7342 0.7342 0.7306 0.6574 0.6574 0.6208
0.0502 0.5353 0.4817 0.4023 0.4023 0.3812 0.1661 0.1687 0.1757 0.1886
0.3340 0.2189 0.3156 0.3113 0.3036 0.2867 0.2737 0.2708 0.2353 0.2409
0.2495 0.2495 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.38436012
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404088.61353873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.70023436
PAW double counting = 61192.42122686 -59570.81669758
entropy T*S EENTRO = -0.00099755
eigenvalues EBANDS = -2600.54187255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28124927 eV
energy without entropy = -413.28025172 energy(sigma->0) = -413.28091676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5720
total energy-change (2. order) :-0.1272697E-03 (-0.3876472E-06)
number of electron 674.0000009 magnetization 0.0007842
augmentation part 200.1333328 magnetization -0.0005306
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.117288 electrons x Angstroem
Tr[quadrupol] -14412.751198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000402 eV
added-field ion interaction 4.821591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15179E-02 rms(broyden)= 0.15174E-02
rms(prec ) = 0.21959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2966
15.3819 8.9520 3.9887 2.5055 2.4051 1.6702 1.6702 1.8601 1.4144 1.4144
1.4864 1.4864 0.7660 0.7660 0.7633 0.7633 0.7252 0.6718 0.6718 0.6636
0.0317 0.5856 0.5213 0.4984 0.3896 0.3887 0.3887 0.1663 0.1685 0.1757
0.1885 0.3345 0.2154 0.3142 0.3142 0.3011 0.2843 0.2321 0.2734 0.2651
0.2402 0.2511 0.2482 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.47348153
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404089.00261196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.70070558
PAW double counting = 61192.39546463 -59570.79088805
entropy T*S EENTRO = -0.00099210
eigenvalues EBANDS = -2594.24257197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28137654 eV
energy without entropy = -413.28038444 energy(sigma->0) = -413.28104584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3330
total energy-change (2. order) :-0.2719832E-04 (-0.7456943E-07)
number of electron 674.0000009 magnetization -0.0032931
augmentation part 200.1333823 magnetization -0.0032938
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.117295 electrons x Angstroem
Tr[quadrupol] -14412.612085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction 2.022160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83375E-03 rms(broyden)= 0.83294E-03
rms(prec ) = 0.12358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1242
10.5458 4.8700 4.1001 1.6941 1.6941 2.2698 2.2698 2.0774 1.5220 1.3303
0.7369 0.7369 0.9039 0.8536 0.8536 0.7680 0.7000 0.6622 0.5584 0.0391
0.5150 0.4390 0.3875 0.3534 0.3281 0.3281 0.1657 0.1688 0.1885 0.2058
0.3236 0.2244 0.3010 0.2974 0.2894 0.2767 0.2557 0.2478 0.2408 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.67404970
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404089.03721194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.70053448
PAW double counting = 61192.38731117 -59570.78275805
entropy T*S EENTRO = -0.00099258
eigenvalues EBANDS = -2591.40837231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28140374 eV
energy without entropy = -413.28041116 energy(sigma->0) = -413.28107288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) :-0.6192808E-04 (-0.8076922E-07)
number of electron 674.0000009 magnetization -0.0019671
augmentation part 200.1333798 magnetization -0.0011705
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.116508 electrons x Angstroem
Tr[quadrupol] -14412.547435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction 0.618122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21096E-03 rms(broyden)= 0.20757E-03
rms(prec ) = 0.24487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
10.5460 4.9539 4.2430 2.4648 2.4648 1.6926 1.6926 1.9240 1.5670 1.2295
1.1299 0.7365 0.7365 0.9121 0.9121 0.7584 0.7584 0.6493 0.6493 0.0337
0.5451 0.5086 0.1656 0.1688 0.3901 0.1886 0.2056 0.3612 0.3139 0.3139
0.3423 0.3208 0.2235 0.2973 0.2916 0.2916 0.2738 0.2543 0.2492 0.2406
0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.27001717
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404089.13733912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.70051878
PAW double counting = 61192.34199532 -59570.73716369
entropy T*S EENTRO = -0.00099722
eigenvalues EBANDS = -2589.90453271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28146567 eV
energy without entropy = -413.28046845 energy(sigma->0) = -413.28113326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4377
total energy-change (2. order) :-0.4526469E-04 (-0.1235585E-06)
number of electron 674.0000009 magnetization -0.0003251
augmentation part 200.1333408 magnetization 0.0000996
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.115462 electrons x Angstroem
Tr[quadrupol] -14412.539046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000390 eV
added-field ion interaction 0.268078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76106E-03 rms(broyden)= 0.76013E-03
rms(prec ) = 0.11169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
10.5580 4.9796 4.7295 2.5126 2.5126 1.7225 1.7225 1.8653 1.7181 1.2942
1.2942 0.7087 0.7087 0.9165 0.9165 0.7618 0.7618 0.6732 0.6732 0.0332
0.5733 0.5460 0.4108 0.4108 0.1655 0.1688 0.3676 0.1886 0.2059 0.2133
0.3301 0.2886 0.2886 0.3126 0.3047 0.2943 0.2820 0.2566 0.2566 0.2500
0.2414 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.91998091
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404089.29094713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.70072092
PAW double counting = 61192.32267568 -59570.71749919
entropy T*S EENTRO = -0.00099994
eigenvalues EBANDS = -2589.40147799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28151093 eV
energy without entropy = -413.28051099 energy(sigma->0) = -413.28117762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2932
total energy-change (2. order) :-0.1444935E-04 (-0.3453683E-07)
number of electron 674.0000009 magnetization 0.0010937
augmentation part 200.1333269 magnetization 0.0011179
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.114956 electrons x Angstroem
Tr[quadrupol] -14412.545678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000387 eV
added-field ion interaction 0.266903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64995E-03 rms(broyden)= 0.64892E-03
rms(prec ) = 0.96187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
10.5579 5.0812 5.0812 2.5481 2.5481 1.6984 1.6984 1.8664 1.8664 1.3084
1.3084 1.0205 0.6944 0.6944 0.8481 0.8481 0.7483 0.7483 0.6876 0.5919
0.0442 0.5458 0.4566 0.4566 0.3897 0.3693 0.1655 0.1690 0.1891 0.3298
0.2044 0.2550 0.2550 0.3178 0.2169 0.2951 0.2951 0.2851 0.2629 0.2503
0.2417 0.2417 0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.91880861
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404089.39869604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.70091314
PAW double counting = 61192.30196126 -59570.69660799
entropy T*S EENTRO = -0.00099988
eigenvalues EBANDS = -2589.29294028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28152538 eV
energy without entropy = -413.28052550 energy(sigma->0) = -413.28119209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.8574905E-05 (-0.1245837E-07)
number of electron 674.0000009 magnetization 0.0010937
augmentation part 200.1333269 magnetization 0.0011179
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.114667 electrons x Angstroem
Tr[quadrupol] -14412.550006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction 0.266232 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.91813960
Ewald energy TEWEN = 354234.23540248
-Hartree energ DENC = -404089.46394191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.70102724
PAW double counting = 61192.28976739 -59570.68432068
entropy T*S EENTRO = -0.00099886
eigenvalues EBANDS = -2589.22724253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28153396 eV
energy without entropy = -413.28053509 energy(sigma->0) = -413.28120100
--------------------------------------------------------------------------------------------------------
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 -73.9715 2 -73.9621 3 -73.9725 4 -73.9637 5 -73.9659
6 -73.9578 7 -73.9665 8 -73.9640 9 -73.9703 10 -73.9679
11 -73.9724 12 -73.9677 13 -73.9678 14 -73.9690 15 -73.9685
16 -73.9648 17 -74.4971 18 -74.4911 19 -74.4867 20 -74.4830
21 -74.4835 22 -74.4840 23 -74.4783 24 -74.4911 25 -74.4864
26 -74.4833 27 -74.4825 28 -74.4868 29 -74.4987 30 -74.4989
31 -74.4839 32 -74.4959 33 -74.4899 34 -74.4706 35 -74.5132
36 -74.4920 37 -74.4782 38 -74.4845 39 -74.4864 40 -74.4934
41 -74.4721 42 -74.4730 43 -74.4675 44 -74.4728 45 -74.4651
46 -74.4861 47 -74.5201 48 -74.4730 49 -73.9648 50 -73.9569
51 -73.9823 52 -73.9619 53 -74.0050 54 -73.9568 55 -73.9588
56 -73.9806 57 -73.9654 58 -73.9578 59 -73.9705 60 -73.9733
61 -73.9801 62 -73.9453 63 -73.9706 64 -73.9819 65 -38.0513
66 -40.0190 67 -39.8878 68 -40.3470 69 -76.7179 70 -76.5092
71 -75.9557 72 -76.1787 73 -94.6626
E-fermi : -0.3113 XC(G=0): -5.1560 alpha+bet : -5.3834
Fermi energy: -0.3112733922
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.5907 1.00000
2 -21.1497 1.00000
3 -20.2850 1.00000
4 -19.3982 1.00000
5 -11.2652 1.00000
6 -9.9238 1.00000
7 -9.0375 1.00000
8 -8.5954 1.00000
9 -8.5272 1.00000
10 -8.0882 1.00000
11 -8.0856 1.00000
12 -8.0848 1.00000
13 -8.0814 1.00000
14 -8.0784 1.00000
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20 -7.1510 1.00000
21 -7.0158 1.00000
22 -7.0118 1.00000
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24 -7.0036 1.00000
25 -6.9949 1.00000
26 -6.9906 1.00000
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28 -6.9820 1.00000
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31 -6.5578 1.00000
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33 -6.5473 1.00000
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35 -6.2758 1.00000
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230 -2.4813 1.00000
231 -2.4752 1.00000
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233 -2.4100 1.00000
234 -2.3891 1.00000
235 -2.3407 1.00000
236 -2.3375 1.00000
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238 -2.3287 1.00000
239 -2.3257 1.00000
240 -2.3213 1.00000
241 -2.2556 1.00000
242 -2.2444 1.00000
243 -2.2435 1.00000
244 -2.2368 1.00000
245 -2.2288 1.00000
246 -2.1205 1.00000
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250 -1.9460 1.00000
251 -1.9418 1.00000
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253 -1.9325 1.00000
254 -1.9059 1.00000
255 -1.8862 1.00000
256 -1.8718 1.00000
257 -1.8627 1.00000
258 -1.8604 1.00000
259 -1.8557 1.00000
260 -1.8539 1.00000
261 -1.8386 1.00000
262 -1.8331 1.00000
263 -1.8305 1.00000
264 -1.8260 1.00000
265 -1.8242 1.00000
266 -1.8231 1.00000
267 -1.7951 1.00000
268 -1.7357 1.00000
269 -1.6692 1.00000
270 -1.6500 1.00000
271 -1.6483 1.00000
272 -1.6432 1.00000
273 -1.6367 1.00000
274 -1.6336 1.00000
275 -1.6015 1.00000
276 -1.5880 1.00000
277 -1.5812 1.00000
278 -1.5769 1.00000
279 -1.5485 1.00000
280 -1.5403 1.00000
281 -1.5356 1.00000
282 -1.5274 1.00000
283 -1.5269 1.00000
284 -1.5100 1.00000
285 -1.5032 1.00000
286 -1.4956 1.00000
287 -1.4434 1.00000
288 -1.3773 1.00000
289 -1.3750 1.00000
290 -1.3707 1.00000
291 -1.3684 1.00000
292 -1.3630 1.00000
293 -1.3605 1.00000
294 -1.3339 1.00000
295 -1.2634 1.00000
296 -1.2594 1.00000
297 -1.2517 1.00000
298 -1.0842 1.00000
299 -1.0695 1.00000
300 -1.0371 1.00000
301 -0.8550 1.00000
302 -0.8537 1.00000
303 -0.8499 1.00000
304 -0.8476 1.00000
305 -0.8455 1.00000
306 -0.8413 1.00000
307 -0.7843 1.00000
308 -0.7822 1.00000
309 -0.6770 1.00000
310 -0.6637 1.00000
311 -0.6485 1.00000
312 -0.6441 1.00000
313 -0.6396 1.00000
314 -0.6294 1.00000
315 -0.5853 1.00000
316 -0.5324 1.00000
317 -0.5195 1.00000
318 -0.4723 1.00003
319 -0.4446 1.00053
320 -0.4420 1.00068
321 -0.4370 1.00109
322 -0.3370 0.87816
323 -0.3249 0.72182
324 -0.2800 0.06847
325 -0.2765 0.04159
326 -0.2739 0.02435
327 -0.2700 0.00359
328 -0.2688 -0.00175
329 -0.2683 -0.00385
330 -0.2676 -0.00667
331 -0.2652 -0.01491
332 -0.2639 -0.01885
333 -0.2588 -0.02957
334 -0.2538 -0.03450
335 -0.2517 -0.03527
336 -0.2182 -0.01217
337 -0.2174 -0.01163
338 -0.2133 -0.00912
339 -0.0761 -0.00000
340 -0.0552 -0.00000
341 -0.0355 -0.00000
342 -0.0351 -0.00000
343 -0.0333 -0.00000
344 -0.0323 -0.00000
345 -0.0298 -0.00000
346 -0.0219 -0.00000
347 -0.0163 -0.00000
348 -0.0121 -0.00000
349 -0.0079 -0.00000
350 -0.0054 -0.00000
351 -0.0037 -0.00000
352 0.0001 -0.00000
353 0.0740 -0.00000
354 0.2737 -0.00000
355 0.2750 -0.00000
356 0.2761 -0.00000
357 0.2991 -0.00000
358 0.3001 -0.00000
359 0.3009 -0.00000
360 0.3651 -0.00000
361 0.6123 -0.00000
362 0.6368 -0.00000
363 0.6805 -0.00000
364 1.5604 0.00000
365 1.6682 0.00000
366 1.7524 0.00000
367 1.7533 0.00000
368 1.7541 0.00000
369 1.7558 0.00000
370 1.7569 0.00000
371 1.7634 0.00000
372 2.0073 0.00000
373 2.0719 0.00000
374 2.0768 0.00000
375 2.0846 0.00000
376 2.0939 0.00000
377 2.1047 0.00000
378 2.1131 0.00000
379 2.1959 0.00000
380 2.2616 0.00000
381 2.2850 0.00000
382 2.2912 0.00000
383 2.2984 0.00000
384 2.3032 0.00000
385 2.3657 0.00000
386 2.4171 0.00000
387 2.4320 0.00000
388 2.4373 0.00000
389 2.5976 0.00000
390 2.7636 0.00000
391 2.7660 0.00000
392 2.8139 0.00000
393 3.3483 0.00000
394 3.4023 0.00000
395 3.4137 0.00000
396 3.4311 0.00000
397 3.4717 0.00000
398 3.4957 0.00000
399 3.7294 0.00000
400 4.3437 0.00000
401 4.3727 0.00000
402 4.4113 0.00000
403 4.4123 0.00000
404 4.5156 0.00000
405 4.6766 0.00000
406 5.0424 0.00000
407 5.1715 0.00000
408 5.1985 0.00000
409 5.2509 0.00000
410 5.2861 0.00000
411 5.3114 0.00000
412 5.3268 0.00000
413 5.3552 0.00000
414 5.6471 0.00000
415 5.6913 0.00000
416 5.7223 0.00000
417 5.7323 0.00000
418 5.7949 0.00000
419 5.8373 0.00000
420 5.8457 0.00000
421 5.9508 0.00000
422 6.1297 0.00000
423 6.1711 0.00000
424 6.2345 0.00000
425 6.2856 0.00000
426 6.3087 0.00000
427 6.3327 0.00000
428 6.3828 0.00000
429 6.4265 0.00000
430 6.6834 0.00000
431 6.6885 0.00000
432 6.7132 0.00000
433 6.7628 0.00000
434 6.8330 0.00000
435 6.8513 0.00000
436 6.8787 0.00000
437 7.0059 0.00000
438 7.0586 0.00000
439 7.0746 0.00000
440 7.0886 0.00000
441 7.1127 0.00000
442 7.2318 0.00000
443 7.2794 0.00000
444 7.3140 0.00000
445 7.3409 0.00000
446 7.3731 0.00000
447 7.4451 0.00000
448 7.4789 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
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2 -21.1496 1.00000
3 -20.2850 1.00000
4 -19.3981 1.00000
5 -11.2651 1.00000
6 -9.6804 1.00000
7 -9.0412 1.00000
8 -8.9963 1.00000
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10 -8.3906 1.00000
11 -8.3860 1.00000
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13 -7.6736 1.00000
14 -7.5009 1.00000
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soft charge-density along one line, spin component 1
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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) -37.82297
E6 (eV) : -20.0108
E8 (eV) : -17.8122
% E8 : 47.09
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389899.18200388944.74724************ -463.53031 -120.93664 94.96623
Hartree400027.40293399321.74865************ -306.42226 -104.51772 101.43026
E(xc) -2989.56041 -2990.45477 -3008.43442 -0.65704 -0.07768 -0.05917
Local ************************807692.70026 755.81842 223.60825 -202.42581
n-local 309.52918 307.65740 244.61012 0.17466 1.69905 0.61260
augment 3335.40380 3336.85854 3450.03734 0.55598 -1.16509 -0.04838
Kinetic 9850.02870 9858.97227 10163.01532 16.46914 -0.70743 5.50472
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.78148 -39.70276 -26.82655 0.02708 0.01238 -0.01728
-------------------------------------------------------------------------------------
Total -67.24872 -67.39316 -0.62052 2.43567 -2.08488 -0.03685
in kB -34.83867 -34.91350 -0.32147 1.26182 -1.08009 -0.01909
external pressure = -23.36 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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5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.186E+01 0.142E+02 -.771E+03 -.179E+01 -.142E+02 0.771E+03 -.569E-01 -.218E-01 0.478E+00 -.150E-02 0.125E-02 -.328E-01
-.315E+01 -.584E+01 -.777E+03 0.313E+01 0.584E+01 0.776E+03 0.186E-01 0.493E-02 0.476E+00 -.923E-03 0.170E-02 -.323E-01
0.320E+01 0.696E+01 -.774E+03 -.320E+01 -.699E+01 0.774E+03 0.621E-02 0.311E-01 0.461E+00 0.136E-02 0.241E-03 -.331E-01
0.779E+01 -.826E+01 -.769E+03 -.776E+01 0.830E+01 0.769E+03 -.246E-01 -.196E-01 0.478E+00 -.125E-02 0.116E-02 -.326E-01
-.161E+02 -.811E+01 -.756E+03 0.161E+02 0.806E+01 0.756E+03 0.338E-01 0.534E-01 0.460E+00 -.125E-02 0.138E-03 -.331E-01
-.109E+02 0.160E+02 -.744E+03 0.110E+02 -.160E+02 0.743E+03 -.249E-01 -.242E-01 0.607E+00 -.164E-02 -.309E-04 -.337E-01
-.525E+01 -.956E+01 -.737E+03 0.526E+01 0.953E+01 0.736E+03 0.313E-01 0.217E-01 0.237E+00 0.768E-03 -.150E-02 -.345E-01
-.951E+01 0.651E+01 -.769E+03 0.948E+01 -.653E+01 0.769E+03 0.370E-01 0.190E-01 0.503E+00 -.796E-03 -.292E-04 -.326E-01
-.772E+01 -.159E+02 -.764E+03 0.772E+01 0.159E+02 0.763E+03 0.477E-02 -.136E-02 0.506E+00 0.123E-02 0.168E-03 -.332E-01
-.184E+01 -.223E+01 -.775E+03 0.180E+01 0.225E+01 0.774E+03 0.451E-01 -.120E-01 0.494E+00 0.147E-02 0.997E-04 -.329E-01
0.312E+01 -.219E+02 -.764E+03 -.312E+01 0.218E+02 0.764E+03 0.117E-01 0.119E+00 0.331E+00 0.942E-03 -.278E-03 -.335E-01
-.348E+01 0.531E+01 -.774E+03 0.345E+01 -.526E+01 0.774E+03 0.202E-01 -.508E-01 0.469E+00 -.134E-02 0.108E-02 -.326E-01
0.101E+02 0.653E+02 -.242E+04 -.993E+01 -.659E+02 0.242E+04 -.238E+00 0.523E+00 0.163E+01 0.250E-03 -.106E-02 -.125E-01
0.262E+02 0.671E+02 -.259E+04 -.262E+02 -.672E+02 0.259E+04 -.233E-01 0.166E+00 0.105E+01 0.908E-04 -.702E-03 -.126E-01
0.787E+02 0.664E+02 -.250E+04 -.793E+02 -.674E+02 0.250E+04 0.622E+00 0.110E+01 0.260E+01 0.502E-03 -.156E-02 -.117E-01
-.141E+02 0.762E+02 -.259E+04 0.142E+02 -.762E+02 0.259E+04 -.202E-01 0.204E-01 0.793E+00 -.119E-02 0.791E-04 -.118E-01
0.247E+02 -.925E+02 -.246E+04 -.242E+02 0.936E+02 0.246E+04 -.504E+00 -.115E+01 0.206E+01 0.761E-03 -.535E-03 -.115E-01
0.131E+02 -.282E+02 -.261E+04 -.132E+02 0.283E+02 0.261E+04 0.755E-01 -.850E-01 0.939E+00 -.811E-03 0.956E-03 -.109E-01
0.561E+02 -.338E+02 -.257E+04 -.565E+02 0.340E+02 0.257E+04 0.394E+00 -.226E+00 0.120E+01 -.819E-03 0.239E-03 -.111E-01
0.819E+01 0.507E+01 -.263E+04 -.821E+01 -.505E+01 0.263E+04 0.288E-01 0.132E-01 0.100E+01 -.123E-02 0.120E-02 -.116E-01
0.138E+02 0.208E+02 -.263E+04 -.139E+02 -.210E+02 0.263E+04 0.657E-01 0.166E+00 0.106E+01 0.119E-02 -.541E-03 -.115E-01
0.245E+01 0.148E+02 -.261E+04 -.260E+01 -.148E+02 0.261E+04 0.137E+00 0.172E-01 0.109E+01 -.223E-03 -.391E-03 -.109E-01
-.267E+02 0.205E+02 -.262E+04 0.267E+02 -.205E+02 0.262E+04 -.209E-01 0.273E-01 0.104E+01 -.747E-04 0.324E-03 -.111E-01
-.876E+02 0.248E+02 -.253E+04 0.877E+02 -.249E+02 0.253E+04 -.773E-01 0.327E-01 0.798E+00 -.541E-03 0.183E-04 -.114E-01
-.147E+02 -.255E+02 -.263E+04 0.147E+02 0.255E+02 0.263E+04 0.389E-02 0.591E-01 0.987E+00 0.743E-03 0.750E-03 -.119E-01
-.540E+02 -.917E+02 -.250E+04 0.543E+02 0.917E+02 0.250E+04 -.233E+00 0.126E+00 -.616E-01 0.719E-03 0.219E-05 -.117E-01
-.670E+01 -.579E+02 -.261E+04 0.681E+01 0.580E+02 0.261E+04 -.105E+00 -.488E-01 0.980E+00 0.130E-02 0.482E-03 -.111E-01
-.364E+02 -.311E+02 -.261E+04 0.364E+02 0.311E+02 0.261E+04 0.433E-01 0.864E-02 0.970E+00 -.663E-03 0.798E-03 -.113E-01
-.153E+02 0.465E+02 -.273E+03 0.156E+02 -.456E+02 0.274E+03 -.622E-01 0.525E+00 0.379E+00 0.404E-05 -.818E-04 0.670E-03
-.546E+02 -.613E+02 -.260E+03 0.590E+02 0.660E+02 0.255E+03 -.381E+01 -.426E+01 0.450E+01 0.682E-04 0.383E-04 0.637E-03
-.336E+02 0.376E+02 -.313E+03 0.418E+02 -.415E+02 0.317E+03 -.739E+01 0.353E+01 -.277E+01 0.106E-03 -.118E-03 0.834E-03
0.162E+02 -.957E+02 -.328E+03 -.159E+02 0.104E+03 0.331E+03 -.561E+00 -.815E+01 -.236E+01 -.402E-04 0.186E-03 0.920E-03
-.436E+02 -.714E+02 -.166E+04 0.213E+02 0.574E+02 0.166E+04 0.221E+02 0.128E+02 -.429E+01 0.190E-03 0.765E-04 0.443E-02
0.187E+03 0.618E+01 -.182E+04 -.222E+03 -.282E+02 0.181E+04 0.345E+02 0.220E+02 0.157E+02 -.280E-03 -.286E-03 0.501E-02
-.240E+03 0.195E+03 -.164E+04 0.265E+03 -.211E+03 0.164E+04 -.284E+02 0.156E+02 0.151E+01 0.450E-03 -.539E-03 0.569E-02
0.253E+03 -.496E+02 -.168E+04 -.296E+03 0.609E+02 0.169E+04 0.431E+02 -.133E+02 -.233E+01 -.627E-03 0.616E-04 0.630E-02
-.121E+03 -.295E+02 -.174E+04 0.126E+03 0.404E+02 0.176E+04 -.173E+01 -.935E+01 -.166E+02 0.238E-04 0.103E-03 0.621E-02
-----------------------------------------------------------------------------------------------
-.579E+02 -.199E+02 0.591E+01 0.313E-12 0.497E-13 -.182E-10 0.579E+02 0.199E+02 -.458E+01 -.958E-04 -.566E-03 -.134E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00598 6.36644 0.03263 -0.009319 0.005775 -0.031660
9.61992 8.76616 0.02985 0.001117 0.001136 -0.043146
8.23451 6.36572 0.03448 0.005540 0.010615 -0.024474
6.84839 8.76702 0.03242 0.003789 0.000555 -0.030937
12.39184 3.96467 0.03395 0.002402 0.001731 -0.020875
11.00573 1.56500 0.03323 0.008922 0.001245 -0.018115
9.62049 3.96532 0.03240 -0.000609 0.009062 -0.035671
2.68973 1.56542 0.03230 0.006729 0.008709 -0.030211
15.16374 8.76661 0.03616 0.001508 0.004170 -0.028279
13.77760 6.36621 0.03449 -0.012047 0.002124 -0.043787
12.39157 8.76617 0.03328 -0.008548 0.003148 -0.036272
5.46190 6.36608 0.03513 0.012863 -0.000516 -0.036964
8.23469 1.56422 0.03331 -0.005038 0.005369 -0.030509
6.84855 3.96538 0.03458 0.001820 0.002337 -0.018544
5.46297 1.56527 0.03433 -0.008937 -0.002198 -0.026651
4.07639 3.96556 0.03388 0.000924 -0.005224 -0.029712
12.39191 7.16393 2.32365 -0.012823 0.001231 -0.028077
11.00660 4.76467 2.32301 -0.008386 -0.010374 -0.015930
9.62009 7.16544 2.32599 -0.000400 0.003622 -0.025697
13.78106 4.76494 2.32738 -0.010043 -0.017445 -0.039131
11.00483 9.56514 2.32373 0.000620 -0.006827 -0.023439
4.07776 2.36719 2.32739 0.010595 -0.011892 -0.019507
8.23543 9.56618 2.32074 0.003086 0.001687 -0.042458
12.39628 2.36707 2.32908 0.020371 -0.006265 -0.020936
8.23182 4.76599 2.32574 0.002411 -0.000510 -0.016503
6.84691 7.16321 2.32647 0.013663 -0.005213 -0.016308
5.46072 4.76519 2.32956 0.013797 -0.016206 -0.048214
15.16411 7.16075 2.32639 0.002545 0.001901 -0.026882
9.62039 2.36453 2.32337 0.007491 -0.006462 -0.014327
13.77767 9.56477 2.32473 -0.007533 0.005883 -0.007775
6.84508 2.36598 2.32663 -0.003616 -0.009534 -0.027201
16.54986 9.56132 2.32718 0.007734 -0.014324 0.003541
5.46334 3.16125 4.58511 0.027273 -0.007347 0.045190
4.07719 5.55890 4.57790 -0.015790 0.000810 -0.011455
2.69819 3.16107 4.58705 -0.026208 -0.019368 0.041490
12.38893 5.55628 4.57146 -0.022705 -0.005694 0.041812
6.85248 0.76092 4.57544 0.005810 0.005295 0.088626
11.00542 7.95834 4.57429 -0.000117 0.001990 0.046906
4.07607 0.75666 4.57318 0.008703 -0.001724 0.045837
13.77779 7.96191 4.57034 -0.000617 0.023217 0.053783
9.61904 5.55357 4.57818 -0.007123 -0.002346 0.088683
8.23716 3.15773 4.57212 0.012295 -0.018752 0.114011
6.84915 5.55677 4.58348 0.041606 -0.007429 0.008644
11.00461 3.15755 4.57596 -0.002704 0.002714 0.075859
8.23333 7.96129 4.57252 0.004919 -0.010498 0.050666
1.30182 0.75950 4.57138 0.004693 0.000275 0.058062
5.46226 7.95501 4.58222 0.011129 0.020676 0.046940
9.61884 0.76139 4.57680 -0.005713 -0.002165 0.083922
6.86894 3.93386 6.87605 -0.069766 -0.014261 -0.122398
5.46192 1.53831 6.86812 -0.000781 0.022630 0.040071
4.06306 3.94484 6.87563 -0.004264 0.023371 -0.131041
8.23668 1.55202 6.89931 0.006194 -0.008322 0.062282
5.46860 6.36842 6.85925 0.019685 -0.041511 -0.167173
15.15757 8.76017 6.87221 -0.006548 0.007015 0.041931
13.75583 6.36265 6.85170 0.002754 0.013474 -0.060730
12.38821 8.75279 6.87165 0.004860 0.031656 0.007917
2.68598 1.54060 6.86943 0.007109 0.012477 0.035619
12.38170 3.94957 6.87138 -0.019154 0.010530 0.029824
11.00611 1.54918 6.87374 -0.012418 0.011316 0.003184
9.62125 3.94622 6.89887 0.011583 -0.023265 0.067635
9.61980 8.74773 6.87340 -0.004406 0.002580 0.006815
8.24681 6.35460 6.88605 0.036682 0.103074 -0.175009
6.85403 8.75639 6.87129 0.011187 0.000993 0.035066
11.00295 6.35070 6.87550 -0.027138 -0.016228 0.005174
8.23458 3.40616 9.30838 0.276305 1.484389 1.293197
8.10535 5.48364 8.96752 0.628299 0.357626 0.154957
5.54481 4.75101 9.44184 0.762389 -0.348701 0.385082
4.79322 6.05545 9.40160 -0.259964 0.515082 0.212189
7.57010 4.89834 9.56644 -0.143958 -1.156393 -1.313137
4.71102 5.12958 9.13351 -0.808940 -0.043789 -0.289014
8.83855 3.52578 10.92390 -3.113093 -0.411236 -0.504124
6.21452 4.85315 11.36861 -0.359083 -1.948825 0.898568
7.65730 4.55152 11.36745 2.986386 1.479355 -0.541210
-----------------------------------------------------------------------------------
total drift: -0.000097 0.000038 -0.008483
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -451.1045041309 eV
energy without entropy= -451.1035052660 energy(sigma->0) = -451.10417118
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.792
2 0.375 0.214 7.202 7.792
3 0.375 0.215 7.202 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.204 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.792
9 0.376 0.215 7.202 7.793
10 0.375 0.215 7.202 7.792
11 0.376 0.215 7.202 7.792
12 0.376 0.214 7.202 7.792
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.202 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.202 7.792
17 0.366 0.275 7.197 7.838
18 0.366 0.274 7.197 7.838
19 0.366 0.274 7.198 7.838
20 0.366 0.275 7.199 7.839
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.198 7.838
24 0.366 0.274 7.197 7.837
25 0.366 0.274 7.198 7.838
26 0.366 0.274 7.198 7.838
27 0.366 0.275 7.199 7.839
28 0.366 0.275 7.198 7.840
29 0.366 0.274 7.196 7.836
30 0.366 0.275 7.196 7.837
31 0.366 0.274 7.198 7.838
32 0.366 0.274 7.196 7.836
33 0.365 0.275 7.196 7.836
34 0.366 0.274 7.201 7.841
35 0.366 0.276 7.193 7.834
36 0.366 0.275 7.198 7.838
37 0.365 0.273 7.198 7.837
38 0.366 0.273 7.198 7.837
39 0.366 0.274 7.198 7.837
40 0.366 0.275 7.198 7.838
41 0.365 0.272 7.199 7.836
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.200 7.839
44 0.366 0.273 7.199 7.838
45 0.365 0.272 7.201 7.839
46 0.366 0.274 7.197 7.838
47 0.367 0.276 7.192 7.835
48 0.366 0.273 7.199 7.838
49 0.368 0.214 7.219 7.802
50 0.375 0.214 7.205 7.794
51 0.358 0.210 7.212 7.781
52 0.373 0.215 7.202 7.790
53 0.364 0.216 7.215 7.796
54 0.375 0.215 7.205 7.794
55 0.375 0.213 7.212 7.800
56 0.376 0.216 7.201 7.793
57 0.375 0.215 7.203 7.793
58 0.375 0.214 7.205 7.793
59 0.376 0.215 7.202 7.792
60 0.374 0.217 7.204 7.795
61 0.376 0.216 7.201 7.793
62 0.381 0.221 7.217 7.818
63 0.376 0.216 7.203 7.794
64 0.376 0.216 7.201 7.793
65 0.622 0.138 0.052 0.811
66 1.146 0.661 0.337 2.144
67 1.178 0.691 0.372 2.241
68 1.185 0.648 0.363 2.196
69 0.153 0.628 0.000 0.781
70 0.147 0.642 0.000 0.789
71 0.158 0.607 0.000 0.765
72 0.155 0.623 0.000 0.779
73 0.530 0.652 0.096 1.278
--------------------------------------------------
tot 28.96 20.93 462.09 511.98
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): 5779.052
User time (sec): 4819.835
System time (sec): 959.217
Elapsed time (sec): 5782.792
Maximum memory used (kb): 213848.
Average memory used (kb): N/A
Minor page faults: 378836
Major page faults: 0
Voluntary context switches: 3160