iterations/neb1_max2_image05_iter26_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 2024.09.29 12:54:00
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- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79
29 2.81
8 0.161 0.163 0.001- 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 5 2.77 22 2.80 23 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 26 2.77 25 2.77
18 2.78 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.76 36 2.77 28 2.77 18 2.77 27 2.77 24 2.77 17 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 19 2.77 23 2.77 38 2.77 30 2.77 37 2.77 17 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.76 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.76 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 31 2.77 19 2.77
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 32 2.76 45 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 3 2.80 12 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 24 2.77 32 2.77 31 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 47 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.77 27 2.78 51 2.78
35 2.78 42 2.78 49 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 35 2.77 36 2.77 33 2.77 43 2.78
40 2.78 51 2.80 55 2.80 53 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 40 2.77 41 2.77 37 2.77 39 2.77
36 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77
22 2.77 50 2.80 57 2.80 61 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 42 2.77 19 2.77 38 2.77 43 2.77 44 2.78
62 2.78 45 2.78 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.81 52 2.82
43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 41 2.77 34 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.828 0.328 0.158- 42 2.76 29 2.76 46 2.77 35 2.77 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.81 59 2.81
45 0.328 0.830 0.157- 46 2.76 23 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 43 2.78
41 2.78 62 2.79 61 2.81 63 2.81
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.77 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78
28 2.78 26 2.78 63 2.79 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 46 2.77 42 2.77 30 2.77 37 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 52 2.76 60 2.77 50 2.77 42 2.78 33 2.78 53 2.78 62 2.79 51 2.80
43 2.80
50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.409 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.79 63 2.79 55 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 52 2.77 58 2.77 60 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 49 2.77 59 2.77 52 2.77 64 2.77 62 2.78 66 2.78 44 2.81
42 2.81 41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 63 2.77 56 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.662 0.236- 66 2.29 64 2.76 61 2.76 63 2.77 60 2.78 41 2.78 45 2.79 53 2.79
49 2.79 43 2.79
63 0.162 0.912 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 53 2.79 47 2.79 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 56 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.580 0.359 0.331- 71 1.01 66 2.00 73 2.06
66 0.465 0.551 0.305- 69 1.01 65 2.00 62 2.29 60 2.78
67 0.244 0.509 0.331- 70 0.99 68 1.54
68 0.103 0.646 0.330- 70 0.98 67 1.54
69 0.410 0.565 0.335- 66 1.01
70 0.151 0.554 0.316- 68 0.98 67 0.99
71 0.600 0.342 0.365- 65 1.01
72 0.342 0.462 0.394-
73 0.462 0.481 0.385- 65 2.06
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660779980 0.662997260 0.000695190
0.411010340 0.913054560 0.000584660
0.410943710 0.663094780 0.000703990
0.160772530 0.913077900 0.000961960
0.910749710 0.412898250 0.000725510
0.911090230 0.162717700 0.001070810
0.661002380 0.412902280 0.000797900
0.160927470 0.163006780 0.000667440
0.910849990 0.913020010 0.001141520
0.910565980 0.663176730 0.000597180
0.660735780 0.912999200 0.000827140
0.160826000 0.663056380 0.000598470
0.660976120 0.162759950 0.000932530
0.411099660 0.412835990 0.000735630
0.411033890 0.162797850 0.000858390
0.160922040 0.412863240 0.000534450
0.744373290 0.745778810 0.079766060
0.744652260 0.495434170 0.079783510
0.494358000 0.746132840 0.079678210
0.994422390 0.495725900 0.079407900
0.494523860 0.995719200 0.079982500
0.244627260 0.245794620 0.079708610
0.244542420 0.996189370 0.079674820
0.994976240 0.245401900 0.079907260
0.494504200 0.495781360 0.079648920
0.244297470 0.745793610 0.079735480
0.244469050 0.495627800 0.079433000
0.994619860 0.745541620 0.079815260
0.744956900 0.245246770 0.079930270
0.744426900 0.995663040 0.080100440
0.494564350 0.245610220 0.079896740
0.994966960 0.994945350 0.080432400
0.328386430 0.328157750 0.157302370
0.077873420 0.578191310 0.156790780
0.077737590 0.328163890 0.157306570
0.827874510 0.577987690 0.157217190
0.578126010 0.078679610 0.157846420
0.577975370 0.828558960 0.157652700
0.327819890 0.078821340 0.157662940
0.827714000 0.829061080 0.157564490
0.578409380 0.578277830 0.157273330
0.579104750 0.328123110 0.157379290
0.328056840 0.578474720 0.157040030
0.828452270 0.327700280 0.157690670
0.327515200 0.829590550 0.157216070
0.077921910 0.078352180 0.157848330
0.078568900 0.827496260 0.158247920
0.828393400 0.078167100 0.158027230
0.413007640 0.409729320 0.235698270
0.411723540 0.160710650 0.236899130
0.160682940 0.409421560 0.235229180
0.661739390 0.161042150 0.237131600
0.161633820 0.660208480 0.236270830
0.910897830 0.911517680 0.237244060
0.909324830 0.661972550 0.235462670
0.661019910 0.911684380 0.236990510
0.161234510 0.160617300 0.236900580
0.910680690 0.411104760 0.236662690
0.911251910 0.161163730 0.237204650
0.661824160 0.411132240 0.236997980
0.411332040 0.911573260 0.236763730
0.412210070 0.662091230 0.235630120
0.161708230 0.911583650 0.236976600
0.661288470 0.661542370 0.236693670
0.579826900 0.358933940 0.330790130
0.464913640 0.550732200 0.305354890
0.243795030 0.508705740 0.331144260
0.102702310 0.645942570 0.330406580
0.410428320 0.564747580 0.334699590
0.151314190 0.553759450 0.316261250
0.599954280 0.341818410 0.364760690
0.342162000 0.461904110 0.393538170
0.462010390 0.481231010 0.384669070
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)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 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 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 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)
0.66077998 0.66299726 0.00069519
0.41101034 0.91305456 0.00058466
0.41094371 0.66309478 0.00070399
0.16077253 0.91307790 0.00096196
0.91074971 0.41289825 0.00072551
0.91109023 0.16271770 0.00107081
0.66100238 0.41290228 0.00079790
0.16092747 0.16300678 0.00066744
0.91084999 0.91302001 0.00114152
0.91056598 0.66317673 0.00059718
0.66073578 0.91299920 0.00082714
0.16082600 0.66305638 0.00059847
0.66097612 0.16275995 0.00093253
0.41109966 0.41283599 0.00073563
0.41103389 0.16279785 0.00085839
0.16092204 0.41286324 0.00053445
0.74437329 0.74577881 0.07976606
0.74465226 0.49543417 0.07978351
0.49435800 0.74613284 0.07967821
0.99442239 0.49572590 0.07940790
0.49452386 0.99571920 0.07998250
0.24462726 0.24579462 0.07970861
0.24454242 0.99618937 0.07967482
0.99497624 0.24540190 0.07990726
0.49450420 0.49578136 0.07964892
0.24429747 0.74579361 0.07973548
0.24446905 0.49562780 0.07943300
0.99461986 0.74554162 0.07981526
0.74495690 0.24524677 0.07993027
0.74442690 0.99566304 0.08010044
0.49456435 0.24561022 0.07989674
0.99496696 0.99494535 0.08043240
0.32838643 0.32815775 0.15730237
0.07787342 0.57819131 0.15679078
0.07773759 0.32816389 0.15730657
0.82787451 0.57798769 0.15721719
0.57812601 0.07867961 0.15784642
0.57797537 0.82855896 0.15765270
0.32781989 0.07882134 0.15766294
0.82771400 0.82906108 0.15756449
0.57840938 0.57827783 0.15727333
0.57910475 0.32812311 0.15737929
0.32805684 0.57847472 0.15704003
0.82845227 0.32770028 0.15769067
0.32751520 0.82959055 0.15721607
0.07792191 0.07835218 0.15784833
0.07856890 0.82749626 0.15824792
0.82839340 0.07816710 0.15802723
0.41300764 0.40972932 0.23569827
0.41172354 0.16071065 0.23689913
0.16068294 0.40942156 0.23522918
0.66173939 0.16104215 0.23713160
0.16163382 0.66020848 0.23627083
0.91089783 0.91151768 0.23724406
0.90932483 0.66197255 0.23546267
0.66101991 0.91168438 0.23699051
0.16123451 0.16061730 0.23690058
0.91068069 0.41110476 0.23666269
0.91125191 0.16116373 0.23720465
0.66182416 0.41113224 0.23699798
0.41133204 0.91157326 0.23676373
0.41221007 0.66209123 0.23563012
0.16170823 0.91158365 0.23697660
0.66128847 0.66154237 0.23669367
0.57982690 0.35893394 0.33079013
0.46491364 0.55073220 0.30535489
0.24379503 0.50870574 0.33114426
0.10270231 0.64594257 0.33040658
0.41042832 0.56474758 0.33469959
0.15131419 0.55375945 0.31626125
0.59995428 0.34181841 0.36476069
0.34216200 0.46190411 0.39353817
0.46201039 0.48123101 0.38466907
position of ions in cartesian coordinates (Angst):
11.00129229 6.36579223 0.02019695
9.61830145 8.76672646 0.01698578
8.23192344 6.36672857 0.02045261
6.84406955 8.76695056 0.02794726
12.38627028 3.96445751 0.02107782
11.00318247 1.56233990 0.03110961
9.61736924 3.96449621 0.02318092
2.68780635 1.56511551 0.01939074
15.15978155 8.76639472 0.03316391
13.77163928 6.36751541 0.01734952
12.38667525 8.76619492 0.02403041
5.45868082 6.36635987 0.01738700
8.23042685 1.56274556 0.02709225
6.84635560 3.96385972 0.02137183
5.45955273 1.56310946 0.02493830
4.07281269 3.96412137 0.01552706
12.38697816 7.16062228 2.31739647
11.00229832 4.75692914 2.31790343
9.61704648 7.16402151 2.31484421
13.77309167 4.75973020 2.30699106
11.00245461 9.56043399 2.32368457
4.07470762 2.36000595 2.31572741
8.23354204 9.56494835 2.31474573
12.39157382 2.35623524 2.32149867
8.23085672 4.76026270 2.31399327
6.84277018 7.16076438 2.31650804
5.45789106 4.75878829 2.30772027
15.16012171 7.15834489 2.31882585
9.61877474 2.35474575 2.32216716
13.77279301 9.55989477 2.32711101
6.84471264 2.35823543 2.32119304
16.54652683 9.55300384 2.33675525
5.45991288 3.15081853 4.57001332
4.06854877 5.55152482 4.55515039
2.68102859 3.15087749 4.57013534
12.38260622 5.54956976 4.56753863
6.84578098 0.75544513 4.58581928
11.00102879 7.95543889 4.58019125
4.07144803 0.75680595 4.58048875
13.77263919 7.96026001 4.57762854
9.61841994 5.55235555 4.56916964
8.23940950 3.15048594 4.57224803
6.84387811 5.55424599 4.56239171
11.00155629 3.14642612 4.58129437
8.22992080 7.96534374 4.56750610
1.29825365 0.75230130 4.58587477
5.45826877 7.94523534 4.59748383
9.61762914 0.75052424 4.59107225
6.85028751 3.93403092 6.84760333
5.45562852 1.54306913 6.88249121
4.05108304 3.93107595 6.83397514
8.22936661 1.54625204 6.88924503
5.45184985 6.33901565 6.86423758
15.15198386 8.75197005 6.89251226
13.75120346 6.35595344 6.84075858
12.38253673 8.75357062 6.88514602
2.67796451 1.54217283 6.88253334
12.37556294 3.94723726 6.87562206
10.99636065 1.54741940 6.89136731
9.61666811 3.94750111 6.88536304
9.61365659 8.75250370 6.87855752
8.24040031 6.35709295 6.84562341
6.84616027 8.75260346 6.88474190
10.99886475 6.35182305 6.87652210
8.41821417 3.44631724 9.61025126
8.20740636 5.28787518 8.87129618
5.52291516 4.88435660 9.62053959
4.71939982 6.20204100 9.59910821
7.68102667 5.42244436 9.72383051
4.74734239 5.31694143 9.18815225
8.54648533 3.28198185 10.59717798
6.35405736 4.43498906 11.43323319
7.78994201 4.62055699 11.17556444
--------------------------------------------------------------------------------------------------------
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 4618 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4225475E+04 (-0.2538901E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14342.540009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006173 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849991
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -404375.51121635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88811111
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00019700
eigenvalues EBANDS = 2473.14361277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.47511938 eV
energy without entropy = 4225.47531639 energy(sigma->0) = 4225.47518505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4329935E+04 (-0.3928081E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14342.540009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006173 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849991
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -404375.51121635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88811111
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00095535
eigenvalues EBANDS = -1856.79032422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.45957595 eV
energy without entropy = -104.45862060 energy(sigma->0) = -104.45925750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3218978E+03 (-0.3015576E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14342.540009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006173 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849991
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -404375.51121635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88811111
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00612164
eigenvalues EBANDS = -2178.69524695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.35742169 eV
energy without entropy = -426.36354333 energy(sigma->0) = -426.35946223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.8542569E+01 (-0.8435138E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14342.540009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006173 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849991
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -404375.51121635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88811111
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00948302
eigenvalues EBANDS = -2187.24117767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.89999103 eV
energy without entropy = -434.90947405 energy(sigma->0) = -434.90315204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11096
total energy-change (2. order) :-0.2905764E+00 (-0.2896669E+00)
number of electron 674.0000010 magnetization 69.7809768
augmentation part 188.6975112 magnetization 54.6736422
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14342.540009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99108E+01 rms(broyden)= 0.99104E+01
rms(prec ) = 0.99790E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849991
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -404375.51121635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88811111
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00953771
eigenvalues EBANDS = -2187.53180873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19056740 eV
energy without entropy = -435.20010511 energy(sigma->0) = -435.19374663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.5734348E+02 (-0.1148503E+02)
number of electron 674.0000010 magnetization 66.5567371
augmentation part 198.5320100 magnetization 47.9812784
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.164085 electrons x Angstroem
Tr[quadrupol] -14333.016754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000788 eV
added-field ion interaction 1.401097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68024E+01 rms(broyden)= 0.68022E+01
rms(prec ) = 0.70207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0494
1.0494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.05263658
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403639.30528677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.40947263
PAW double counting = 52038.98331991 -50330.11752834
entropy T*S EENTRO = 0.00161383
eigenvalues EBANDS = -2786.31570371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.84709064 eV
energy without entropy = -377.84870448 energy(sigma->0) = -377.84762859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10088
total energy-change (2. order) :-0.1499740E+03 (-0.1850228E+02)
number of electron 674.0000010 magnetization 63.7636570
augmentation part 193.4353689 magnetization 52.0746476
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.357827 electrons x Angstroem
Tr[quadrupol] -14353.533101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.162642 eV
added-field ion interaction -41.237772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95545E+01 rms(broyden)= 0.95543E+01
rms(prec ) = 0.11135E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8503
1.3724 0.3282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.25191290
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -404412.44950469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.48038080
PAW double counting = 57020.03394297 -55355.97925092
entropy T*S EENTRO = -0.01390682
eigenvalues EBANDS = -2061.58901540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -527.82105591 eV
energy without entropy = -527.80714909 energy(sigma->0) = -527.81642031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10152
total energy-change (2. order) : 0.7147890E+02 (-0.8483925E+01)
number of electron 674.0000010 magnetization 62.3411425
augmentation part 199.3286972 magnetization 48.6862937
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.374409 electrons x Angstroem
Tr[quadrupol] -14347.810269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.164938 eV
added-field ion interaction 69.865281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69324E+01 rms(broyden)= 0.69318E+01
rms(prec ) = 0.87356E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7874
1.6435 0.4812 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.35267101
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403912.45935768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.53064434
PAW double counting = 60009.18633380 -58378.52620951
entropy T*S EENTRO = -0.01085199
eigenvalues EBANDS = -2571.85977419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.34215898 eV
energy without entropy = -456.33130699 energy(sigma->0) = -456.33854165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) : 0.1346154E+02 (-0.4335308E+01)
number of electron 674.0000010 magnetization 60.2262719
augmentation part 200.4303201 magnetization 49.2161982
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.014318 electrons x Angstroem
Tr[quadrupol] -14335.968164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.118704 eV
added-field ion interaction -53.259877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65341E+01 rms(broyden)= 0.65336E+01
rms(prec ) = 0.91197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7933
2.0264 0.7153 0.3022 0.1292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.27374648
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403703.31426799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.38875232
PAW double counting = 60937.54539848 -59316.61134076
entropy T*S EENTRO = -0.00535596
eigenvalues EBANDS = -2635.60193339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.88061557 eV
energy without entropy = -442.87525961 energy(sigma->0) = -442.87883025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) : 0.4401347E+02 (-0.4488268E+01)
number of electron 674.0000010 magnetization 58.0383733
augmentation part 201.1728452 magnetization 40.2463751
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.187199 electrons x Angstroem
Tr[quadrupol] -14349.035219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.041234 eV
added-field ion interaction 38.474655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45185E+01 rms(broyden)= 0.45182E+01
rms(prec ) = 0.54285E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7507
2.2494 0.7829 0.3490 0.2645 0.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.08574799
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403930.87362762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.65043121
PAW double counting = 61815.59086632 -60201.94758974
entropy T*S EENTRO = 0.00387870
eigenvalues EBANDS = -2448.82123292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.86714082 eV
energy without entropy = -398.87101951 energy(sigma->0) = -398.86843371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9615
total energy-change (2. order) : 0.2095686E+02 (-0.7987700E+00)
number of electron 674.0000010 magnetization 57.0398022
augmentation part 200.9724555 magnetization 41.7244666
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.232198 electrons x Angstroem
Tr[quadrupol] -14348.552119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001577 eV
added-field ion interaction 6.139466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27874E+01 rms(broyden)= 0.27873E+01
rms(prec ) = 0.31542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7098
1.9638 0.8079 0.8079 0.2841 0.2841 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.79021624
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403993.20846925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.39042569
PAW double counting = 62419.64869181 -60809.62902756
entropy T*S EENTRO = 0.01273838
eigenvalues EBANDS = -2330.35924251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.91028196 eV
energy without entropy = -377.92302035 energy(sigma->0) = -377.91452809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) : 0.2666300E+01 (-0.5416668E+00)
number of electron 674.0000010 magnetization 56.0248645
augmentation part 201.0733027 magnetization 40.5670712
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.197307 electrons x Angstroem
Tr[quadrupol] -14346.025755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001139 eV
added-field ion interaction 6.394293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21646E+01 rms(broyden)= 0.21645E+01
rms(prec ) = 0.25533E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6705
1.8959 0.8722 0.8722 0.4096 0.2666 0.2666 0.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.04548116
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403946.29565043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.76306532
PAW double counting = 61788.64141408 -60169.76046222
entropy T*S EENTRO = -0.00736254
eigenvalues EBANDS = -2385.07485267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.24398206 eV
energy without entropy = -375.23661952 energy(sigma->0) = -375.24152788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10162
total energy-change (2. order) : 0.1251233E-01 (-0.2392139E+00)
number of electron 674.0000010 magnetization 54.6863557
augmentation part 200.8785089 magnetization 38.6447047
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.031201 electrons x Angstroem
Tr[quadrupol] -14345.396742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 0.731879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13945E+01 rms(broyden)= 0.13944E+01
rms(prec ) = 0.14833E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6628
1.9776 0.9085 0.9085 0.6436 0.2767 0.2767 0.1104 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38417721
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403939.14498619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.60326561
PAW double counting = 61738.99624235 -60118.54334216
entropy T*S EENTRO = -0.00064562
eigenvalues EBANDS = -2385.97056617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.23146973 eV
energy without entropy = -375.23082411 energy(sigma->0) = -375.23125452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10220
total energy-change (2. order) :-0.2478000E+01 (-0.1120068E+00)
number of electron 674.0000010 magnetization 53.1166083
augmentation part 200.8574443 magnetization 36.8500410
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.186059 electrons x Angstroem
Tr[quadrupol] -14345.183618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001013 eV
added-field ion interaction -3.809262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11799E+01 rms(broyden)= 0.11798E+01
rms(prec ) = 0.13019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6401
2.0122 0.9610 0.9610 0.6261 0.1104 0.3027 0.3027 0.2424 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.84205200
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403948.10626824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.23211911
PAW double counting = 61898.14366315 -60278.78615273
entropy T*S EENTRO = -0.01397973
eigenvalues EBANDS = -2371.46528825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.70946946 eV
energy without entropy = -377.69548972 energy(sigma->0) = -377.70480955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10542
total energy-change (2. order) :-0.4873558E+01 (-0.1158853E+00)
number of electron 674.0000010 magnetization 50.6836189
augmentation part 200.7641997 magnetization 34.2985346
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.210695 electrons x Angstroem
Tr[quadrupol] -14345.481745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001299 eV
added-field ion interaction -3.684996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11543E+01 rms(broyden)= 0.11543E+01
rms(prec ) = 0.13356E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6764
2.0292 1.1003 1.1003 0.5826 0.5826 0.5063 0.2750 0.2750 0.1104 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.96603213
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403965.20141687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.32267212
PAW double counting = 61942.35217088 -60322.71582738
entropy T*S EENTRO = 0.00179560
eigenvalues EBANDS = -2356.75283913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58302742 eV
energy without entropy = -382.58482301 energy(sigma->0) = -382.58362595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11536
total energy-change (2. order) :-0.5739143E+01 (-0.2521807E+00)
number of electron 674.0000010 magnetization 47.6300380
augmentation part 200.4377306 magnetization 32.1604333
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.037569 electrons x Angstroem
Tr[quadrupol] -14346.220226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -0.544974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99955E+00 rms(broyden)= 0.99952E+00
rms(prec ) = 0.10540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7348
2.0787 1.3954 1.3954 0.9717 0.5691 0.5691 0.2784 0.2784 0.1104 0.2345
0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.10731149
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403996.27932255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.96669969
PAW double counting = 61888.02461638 -60266.74600279
entropy T*S EENTRO = 0.00394239
eigenvalues EBANDS = -2332.84380005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.32217019 eV
energy without entropy = -388.32611258 energy(sigma->0) = -388.32348432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11193
total energy-change (2. order) :-0.5318151E+01 (-0.1543361E+00)
number of electron 674.0000010 magnetization 46.1394961
augmentation part 200.2209647 magnetization 31.3551669
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.103215 electrons x Angstroem
Tr[quadrupol] -14346.791006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000312 eV
added-field ion interaction 2.113166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85236E+00 rms(broyden)= 0.85233E+00
rms(prec ) = 0.90631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7185
2.1034 1.4347 1.4347 1.0120 0.5199 0.5199 0.4973 0.1104 0.2762 0.2762
0.2358 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.76518180
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -404020.45299405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.60816156
PAW double counting = 61832.70331157 -60210.06485001
entropy T*S EENTRO = -0.00256167
eigenvalues EBANDS = -2314.64095565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.64032121 eV
energy without entropy = -393.63775953 energy(sigma->0) = -393.63946731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) :-0.1117326E+01 (-0.3312055E-01)
number of electron 674.0000010 magnetization 43.3828778
augmentation part 200.1803096 magnetization 28.8803459
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.080835 electrons x Angstroem
Tr[quadrupol] -14346.738186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction 1.896158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74194E+00 rms(broyden)= 0.74193E+00
rms(prec ) = 0.77300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7309
1.9685 1.9685 1.0644 1.0644 0.7290 0.7290 0.5971 0.1104 0.2766 0.2766
0.2900 0.2278 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.54829434
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -404021.59574394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.07307124
PAW double counting = 61800.47085630 -60177.34445835
entropy T*S EENTRO = -0.00262294
eigenvalues EBANDS = -2314.35142945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.75764756 eV
energy without entropy = -394.75502461 energy(sigma->0) = -394.75677324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11324
total energy-change (2. order) :-0.2892224E+01 (-0.7273719E-01)
number of electron 674.0000010 magnetization 41.3007035
augmentation part 200.1718585 magnetization 27.6362414
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.038034 electrons x Angstroem
Tr[quadrupol] -14346.524473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 0.665204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66463E+00 rms(broyden)= 0.66462E+00
rms(prec ) = 0.70025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7352
2.1957 2.1957 0.9465 0.9465 0.8554 0.8554 0.5538 0.3999 0.1104 0.2782
0.2782 0.2548 0.2018 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31748922
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -404017.74768227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.31339010
PAW double counting = 61712.18389337 -60087.93153623
entropy T*S EENTRO = -0.00495797
eigenvalues EBANDS = -2319.22485259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.64987113 eV
energy without entropy = -397.64491315 energy(sigma->0) = -397.64821847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11194
total energy-change (2. order) :-0.2119908E+01 (-0.4450281E-01)
number of electron 674.0000010 magnetization 40.6487468
augmentation part 200.1600251 magnetization 27.7836476
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.017997 electrons x Angstroem
Tr[quadrupol] -14346.547993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.744346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60386E+00 rms(broyden)= 0.60386E+00
rms(prec ) = 0.63268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7031
2.1986 2.1986 0.9579 0.9579 0.8803 0.8803 0.4921 0.4345 0.1104 0.2798
0.2798 0.2580 0.2255 0.2094 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.39666334
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -404016.34480297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.84159632
PAW double counting = 61658.15337471 -60033.22481614
entropy T*S EENTRO = -0.01585383
eigenvalues EBANDS = -2322.02032616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.76977948 eV
energy without entropy = -399.75392565 energy(sigma->0) = -399.76449487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10413
total energy-change (2. order) :-0.5419388E+00 (-0.6458002E-02)
number of electron 674.0000010 magnetization 38.3121978
augmentation part 200.1558361 magnetization 25.7481476
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.016172 electrons x Angstroem
Tr[quadrupol] -14346.599133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.813627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58210E+00 rms(broyden)= 0.58210E+00
rms(prec ) = 0.60380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7541
2.2618 2.2618 1.1240 1.1240 0.9911 0.9911 0.5472 0.5472 0.5740 0.1104
0.2772 0.2772 0.3171 0.2450 0.2010 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46594598
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -404016.43222022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.40134608
PAW double counting = 61655.58597120 -60030.65089885
entropy T*S EENTRO = -0.01964712
eigenvalues EBANDS = -2322.10660058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.31171827 eV
energy without entropy = -400.29207115 energy(sigma->0) = -400.30516923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12036
total energy-change (2. order) :-0.1869233E+01 (-0.3945644E-01)
number of electron 674.0000010 magnetization 33.3031305
augmentation part 200.1362656 magnetization 21.7749855
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.022903 electrons x Angstroem
Tr[quadrupol] -14346.931565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.288939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55415E+00 rms(broyden)= 0.55415E+00
rms(prec ) = 0.56941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8222
3.3383 2.0188 1.4396 1.4396 0.9638 0.9638 0.6674 0.6027 0.6027 0.1104
0.3599 0.2776 0.2776 0.2659 0.2369 0.2004 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.94125053
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -404019.11381760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.89172656
PAW double counting = 61665.86374974 -60041.21294423
entropy T*S EENTRO = -0.02175516
eigenvalues EBANDS = -2319.97354600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.18095092 eV
energy without entropy = -402.15919575 energy(sigma->0) = -402.17369919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13992
total energy-change (2. order) :-0.3548756E+01 (-0.1394325E+00)
number of electron 674.0000010 magnetization 27.8768137
augmentation part 200.0866594 magnetization 18.2268903
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.032544 electrons x Angstroem
Tr[quadrupol] -14347.250267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 1.637267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50885E+00 rms(broyden)= 0.50884E+00
rms(prec ) = 0.53042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9062
4.9218 2.0924 1.5193 1.5193 0.9196 0.9196 0.7505 0.6472 0.6472 0.4884
0.1104 0.2771 0.2771 0.3228 0.2567 0.2329 0.2011 0.2088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.28956347
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -404018.14575720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.04161155
PAW double counting = 61647.48050980 -60023.15230668
entropy T*S EENTRO = -0.01248173
eigenvalues EBANDS = -2321.67523157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.72970711 eV
energy without entropy = -405.71722538 energy(sigma->0) = -405.72554653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14287
total energy-change (2. order) :-0.3761753E+01 (-0.1396573E+00)
number of electron 674.0000010 magnetization 23.4009802
augmentation part 200.0134495 magnetization 15.9202780
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.019969 electrons x Angstroem
Tr[quadrupol] -14347.232306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.825882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61494E+00 rms(broyden)= 0.61493E+00
rms(prec ) = 0.66381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9738
6.6076 2.1039 1.5856 1.5856 0.9457 0.9457 0.7175 0.6666 0.6666 0.4970
0.1104 0.3700 0.2775 0.2775 0.2842 0.2469 0.2161 0.2013 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47819704
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -404004.54420102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.95741844
PAW double counting = 61569.77224060 -59945.36056559
entropy T*S EENTRO = -0.02437307
eigenvalues EBANDS = -2335.21456165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.49146001 eV
energy without entropy = -409.46708693 energy(sigma->0) = -409.48333565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13408
total energy-change (2. order) :-0.1946036E+01 (-0.7377661E-01)
number of electron 674.0000010 magnetization 21.3724239
augmentation part 200.0072761 magnetization 15.8396031
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.001365 electrons x Angstroem
Tr[quadrupol] -14347.111494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.052385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58665E+00 rms(broyden)= 0.58664E+00
rms(prec ) = 0.63023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9613
7.0893 2.0949 1.6132 1.6132 0.9740 0.9740 0.6886 0.6886 0.6553 0.4131
0.4131 0.1104 0.2783 0.2783 0.3064 0.2553 0.2232 0.1998 0.2045 0.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70471253
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403988.11879324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.18868745
PAW double counting = 61511.67999125 -59887.43082455
entropy T*S EENTRO = -0.02931339
eigenvalues EBANDS = -2350.87634109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43749579 eV
energy without entropy = -411.40818240 energy(sigma->0) = -411.42772466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11222
total energy-change (2. order) :-0.8544231E+00 (-0.1236538E-01)
number of electron 674.0000010 magnetization 22.0177876
augmentation part 200.0026879 magnetization 17.5515533
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.003561 electrons x Angstroem
Tr[quadrupol] -14347.061343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.126046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58635E+00 rms(broyden)= 0.58635E+00
rms(prec ) = 0.62275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9348
6.9687 2.1057 1.5721 1.5721 0.9425 0.9425 0.4481 0.6583 0.6583 0.6879
0.5080 0.5080 0.1104 0.2776 0.2776 0.3151 0.2580 0.2337 0.2009 0.2093
0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52628038
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403979.76153233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30599098
PAW double counting = 61497.58618648 -59873.59137193
entropy T*S EENTRO = -0.02413589
eigenvalues EBANDS = -2358.77772184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.29191890 eV
energy without entropy = -412.26778301 energy(sigma->0) = -412.28387361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) :-0.3630671E-01 (-0.1417163E-02)
number of electron 674.0000010 magnetization 24.3496475
augmentation part 200.0078879 magnetization 19.4858362
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.001312 electrons x Angstroem
Tr[quadrupol] -14347.090134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.046445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56784E+00 rms(broyden)= 0.56784E+00
rms(prec ) = 0.60242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9545
6.8161 2.1022 1.5508 1.5347 1.5347 0.9319 0.9319 0.7006 0.6482 0.6482
0.5921 0.5921 0.1104 0.3593 0.2773 0.2773 0.3105 0.2551 0.2369 0.2011
0.2096 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60588191
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403982.81104451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.28109066
PAW double counting = 61500.93550786 -59876.84602024
entropy T*S EENTRO = -0.02774502
eigenvalues EBANDS = -2355.91028153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32822561 eV
energy without entropy = -412.30048060 energy(sigma->0) = -412.31897728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11327
total energy-change (2. order) : 0.3412925E+00 (-0.6005514E-02)
number of electron 674.0000010 magnetization 26.6965413
augmentation part 200.0081286 magnetization 20.4292946
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.005434 electrons x Angstroem
Tr[quadrupol] -14347.237602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.176110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51831E+00 rms(broyden)= 0.51831E+00
rms(prec ) = 0.54577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9906
6.6885 2.9216 2.0823 1.5196 1.5196 0.9640 0.9640 0.6533 0.6533 0.6770
0.6770 0.6622 0.4389 0.1104 0.2773 0.2773 0.3286 0.2874 0.2567 0.2354
0.2010 0.2094 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82843665
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403991.67401497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70784050
PAW double counting = 61520.81187367 -59896.69909741
entropy T*S EENTRO = -0.02891531
eigenvalues EBANDS = -2347.37744150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.98693312 eV
energy without entropy = -411.95801782 energy(sigma->0) = -411.97729469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11254
total energy-change (2. order) : 0.1040425E-01 (-0.4877778E-02)
number of electron 674.0000010 magnetization 32.4042431
augmentation part 200.0155656 magnetization 24.8400627
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.005448 electrons x Angstroem
Tr[quadrupol] -14347.332640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.176568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50158E+00 rms(broyden)= 0.50157E+00
rms(prec ) = 0.52720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0827
6.5145 5.6601 2.0290 1.5072 1.5072 1.0831 1.0831 0.7658 0.7658 0.6600
0.6600 0.5754 0.5754 0.1104 0.3562 0.2774 0.2774 0.3062 0.2565 0.2363
0.2096 0.2010 0.1782 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82889463
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403996.28946126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.85084557
PAW double counting = 61545.79708478 -59921.95740732
entropy T*S EENTRO = -0.02140961
eigenvalues EBANDS = -2342.62946091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.97652887 eV
energy without entropy = -411.95511926 energy(sigma->0) = -411.96939233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13852
total energy-change (2. order) : 0.3999837E+00 (-0.1915364E-01)
number of electron 674.0000010 magnetization 33.0259554
augmentation part 200.0352392 magnetization 23.3489892
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.002118 electrons x Angstroem
Tr[quadrupol] -14347.470453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.062315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60312E+00 rms(broyden)= 0.60311E+00
rms(prec ) = 0.61890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0327
6.5639 5.3890 2.0314 1.5037 1.5037 1.0817 1.0817 0.7674 0.7674 0.6604
0.6604 0.5777 0.5777 0.1104 0.3555 0.2774 0.2774 0.3059 0.2564 0.2363
0.2096 0.2010 0.1782 0.1887 0.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71464190
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -404000.26301457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.67625582
PAW double counting = 61608.02820508 -59985.14401164
entropy T*S EENTRO = -0.00843250
eigenvalues EBANDS = -2338.02457454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57654520 eV
energy without entropy = -411.56811270 energy(sigma->0) = -411.57373437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10223
total energy-change (2. order) : 0.1155814E-01 (-0.4936174E-03)
number of electron 674.0000010 magnetization 21.7496663
augmentation part 200.0369430 magnetization 11.9296645
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem
Tr[quadrupol] -14347.491421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62504E+00 rms(broyden)= 0.62504E+00
rms(prec ) = 0.64059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0123
8.0185 1.9732 1.9732 2.0200 1.5270 1.5270 1.1261 1.1261 0.8028 0.8028
0.6621 0.6621 0.6006 0.6006 0.1104 0.3741 0.2774 0.2774 0.3168 0.2847
0.2545 0.2361 0.2010 0.2095 0.1784 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64809179
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -404001.31673609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.72869527
PAW double counting = 61614.79590328 -59991.96595861
entropy T*S EENTRO = -0.00814584
eigenvalues EBANDS = -2336.89122211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.56498706 eV
energy without entropy = -411.55684122 energy(sigma->0) = -411.56227178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16459
total energy-change (2. order) :-0.1724674E+01 (-0.6236919E-01)
number of electron 674.0000010 magnetization 11.8751351
augmentation part 200.0564705 magnetization 6.3029855
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.034714 electrons x Angstroem
Tr[quadrupol] -14346.731900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 1.125018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53807E+00 rms(broyden)= 0.53804E+00
rms(prec ) = 0.54347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2171
12.9691 2.3271 2.3271 2.0601 1.5640 1.5640 1.2636 1.2636 0.7874 0.7874
0.6698 0.6698 0.6176 0.6176 0.5168 0.1104 0.3552 0.2773 0.2773 0.3099
0.2664 0.2571 0.2358 0.2095 0.2010 0.1791 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.77730941
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403959.02207369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42769469
PAW double counting = 61501.80156584 -59878.72327248
entropy T*S EENTRO = -0.03200338
eigenvalues EBANDS = -2379.96326696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28966133 eV
energy without entropy = -413.25765795 energy(sigma->0) = -413.27899353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16431
total energy-change (2. order) :-0.3390533E+00 (-0.3880164E-01)
number of electron 674.0000010 magnetization 5.0666478
augmentation part 200.0881716 magnetization 3.3565390
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.080685 electrons x Angstroem
Tr[quadrupol] -14345.788534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction 1.651892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52293E+00 rms(broyden)= 0.52290E+00
rms(prec ) = 0.52975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2981
16.1716 2.2894 2.2894 2.1089 1.6289 1.6289 1.2298 1.2298 0.7541 0.7541
0.6631 0.6631 0.6336 0.6336 0.5137 0.1104 0.2774 0.2774 0.3555 0.3279
0.2936 0.2656 0.2436 0.2376 0.2010 0.2096 0.1782 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.30402856
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403915.40229135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73778351
PAW double counting = 61427.71886756 -59804.92209817
entropy T*S EENTRO = 0.01029269
eigenvalues EBANDS = -2423.51968267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.62871462 eV
energy without entropy = -413.63900731 energy(sigma->0) = -413.63214552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15058
total energy-change (2. order) :-0.9231192E+00 (-0.1567813E-01)
number of electron 674.0000010 magnetization 4.9847585
augmentation part 200.1205842 magnetization 4.1537492
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.097469 electrons x Angstroem
Tr[quadrupol] -14345.245974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000278 eV
added-field ion interaction 2.286322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29221E+00 rms(broyden)= 0.29221E+00
rms(prec ) = 0.29844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
16.1290 2.2942 2.2942 2.1078 1.6297 1.6297 1.2250 1.2250 0.7477 0.7477
0.6680 0.6680 0.6240 0.6240 0.5138 0.1104 0.3535 0.2774 0.2774 0.3203
0.2781 0.2673 0.2010 0.2098 0.2308 0.2308 0.1775 0.1775 0.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.93837140
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403890.07112043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67646859
PAW double counting = 61382.59914719 -59759.78188839
entropy T*S EENTRO = 0.00764885
eigenvalues EBANDS = -2449.36484626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55183380 eV
energy without entropy = -414.55948265 energy(sigma->0) = -414.55438342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10448
total energy-change (2. order) :-0.9858761E-01 (-0.2854497E-03)
number of electron 674.0000010 magnetization 5.4537948
augmentation part 200.1208976 magnetization 4.6643210
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.096533 electrons x Angstroem
Tr[quadrupol] -14345.198522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000273 eV
added-field ion interaction 2.264381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27280E+00 rms(broyden)= 0.27280E+00
rms(prec ) = 0.27798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
16.4015 2.3790 2.3790 2.0434 1.6360 1.6360 1.2423 1.2423 0.6611 0.6611
0.7183 0.7183 0.6700 0.6700 0.6361 0.6361 0.5248 0.1104 0.3597 0.2774
0.2774 0.3110 0.2821 0.2593 0.2468 0.2362 0.2010 0.2095 0.1783 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.91643560
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403888.44509805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57767439
PAW double counting = 61386.66953264 -59763.86351300
entropy T*S EENTRO = 0.00688766
eigenvalues EBANDS = -2450.95672591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65042142 eV
energy without entropy = -414.65730907 energy(sigma->0) = -414.65271730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11595
total energy-change (2. order) :-0.9796245E-01 (-0.1043502E-02)
number of electron 674.0000010 magnetization 4.5007189
augmentation part 200.1307014 magnetization 3.6926753
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.098868 electrons x Angstroem
Tr[quadrupol] -14345.051261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000286 eV
added-field ion interaction 2.319157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26611E+00 rms(broyden)= 0.26611E+00
rms(prec ) = 0.27612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
18.4517 2.3874 2.3874 1.8033 1.8033 1.8290 1.2694 1.2694 0.9717 0.9717
0.6945 0.6945 0.6489 0.6489 0.6648 0.6648 0.5269 0.1104 0.3656 0.2774
0.2774 0.3252 0.3023 0.2610 0.2522 0.2361 0.2096 0.2010 0.1782 0.1785
0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.97119776
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403882.94853817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44174417
PAW double counting = 61413.78942873 -59791.26687752
entropy T*S EENTRO = 0.00805133
eigenvalues EBANDS = -2456.18777540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.74838386 eV
energy without entropy = -414.75643520 energy(sigma->0) = -414.75106764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14237
total energy-change (2. order) :-0.3593529E+00 (-0.3357061E-02)
number of electron 674.0000010 magnetization 2.2779804
augmentation part 200.1750750 magnetization 1.7039743
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.120163 electrons x Angstroem
Tr[quadrupol] -14344.418004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000422 eV
added-field ion interaction 1.026048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17489E+00 rms(broyden)= 0.17489E+00
rms(prec ) = 0.18313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
20.8872 2.1413 2.1413 2.0847 2.0847 1.6522 1.3937 1.3937 1.0068 1.0068
0.7213 0.7213 0.6461 0.6461 0.6489 0.6489 0.5771 0.4956 0.1104 0.3570
0.2774 0.2774 0.3101 0.2828 0.2532 0.2532 0.2359 0.2095 0.2010 0.1783
0.1783 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.67795239
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403859.92383643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.88033758
PAW double counting = 61465.62516375 -59843.90579169
entropy T*S EENTRO = 0.00414004
eigenvalues EBANDS = -2476.91008764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10773674 eV
energy without entropy = -415.11187678 energy(sigma->0) = -415.10911676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13811
total energy-change (2. order) :-0.4249605E+00 (-0.2961170E-02)
number of electron 674.0000010 magnetization 1.0883453
augmentation part 200.2071772 magnetization 0.9506099
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.135243 electrons x Angstroem
Tr[quadrupol] -14343.862421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000535 eV
added-field ion interaction 1.558334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10731E+00 rms(broyden)= 0.10731E+00
rms(prec ) = 0.11243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3978
21.8943 2.0725 2.0725 2.2069 2.2069 1.6802 1.4486 1.4486 1.0586 1.0586
0.7994 0.7994 0.6636 0.6636 0.6759 0.6343 0.6343 0.4743 0.1104 0.3530
0.3530 0.2774 0.2774 0.3118 0.2745 0.2570 0.2475 0.2362 0.2010 0.2095
0.1783 0.1783 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.21012590
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403838.87273947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30311191
PAW double counting = 61474.84395016 -59853.46880873
entropy T*S EENTRO = -0.00088774
eigenvalues EBANDS = -2497.99183454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53269726 eV
energy without entropy = -415.53180953 energy(sigma->0) = -415.53240135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12773
total energy-change (2. order) :-0.4907498E+00 (-0.1963131E-02)
number of electron 674.0000010 magnetization 1.1308553
augmentation part 200.2134755 magnetization 1.2139221
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.168310 electrons x Angstroem
Tr[quadrupol] -14343.592303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000829 eV
added-field ion interaction 7.463301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83783E-01 rms(broyden)= 0.83780E-01
rms(prec ) = 0.89843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
21.9565 2.2879 2.2879 2.0676 2.0676 1.6205 1.5216 1.5216 1.1218 1.1218
0.8499 0.8499 0.6702 0.6702 0.7068 0.6053 0.6053 0.5497 0.5497 0.1104
0.3667 0.2774 0.2774 0.3390 0.3058 0.2738 0.2545 0.2360 0.2466 0.2010
0.2095 0.1783 0.1783 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.11479984
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403821.57797938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74944900
PAW double counting = 61474.64060293 -59853.26850184
entropy T*S EENTRO = -0.00094144
eigenvalues EBANDS = -2521.12526141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02344706 eV
energy without entropy = -416.02250562 energy(sigma->0) = -416.02313324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12306
total energy-change (2. order) :-0.3100403E+00 (-0.1633251E-02)
number of electron 674.0000010 magnetization 1.2731147
augmentation part 200.2109093 magnetization 1.3276441
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.184997 electrons x Angstroem
Tr[quadrupol] -14343.360316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001001 eV
added-field ion interaction 10.963041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84991E-01 rms(broyden)= 0.84989E-01
rms(prec ) = 0.95258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
22.1033 2.4751 2.4751 2.0508 2.0508 1.4404 1.4404 1.3090 1.3090 1.1388
0.9127 0.9127 0.8219 0.7039 0.7039 0.6380 0.6380 0.5638 0.5638 0.1104
0.3605 0.3605 0.2774 0.2774 0.3084 0.2800 0.2010 0.2095 0.2530 0.2530
0.2362 0.2417 0.1783 0.1783 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.61436718
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403809.94398136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42721206
PAW double counting = 61481.66692057 -59860.25811101
entropy T*S EENTRO = -0.00130385
eigenvalues EBANDS = -2536.28297622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33348738 eV
energy without entropy = -416.33218354 energy(sigma->0) = -416.33305277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12485
total energy-change (2. order) :-0.3024983E-01 (-0.1794928E-02)
number of electron 674.0000010 magnetization 1.2083715
augmentation part 200.2113960 magnetization 1.2186447
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.189241 electrons x Angstroem
Tr[quadrupol] -14342.867476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001048 eV
added-field ion interaction 11.779180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85593E-01 rms(broyden)= 0.85591E-01
rms(prec ) = 0.92124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
22.3421 2.4966 2.4966 2.0456 2.0456 1.7179 1.7179 1.3327 1.3327 0.9512
0.9512 0.8123 0.8123 0.7324 0.7324 0.6480 0.6480 0.5541 0.5541 0.4511
0.1104 0.3735 0.2774 0.2774 0.3260 0.3059 0.2736 0.2553 0.2360 0.2468
0.2095 0.2010 0.1783 0.1783 0.1698 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.43045988
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403794.90041899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37243906
PAW double counting = 61493.24319608 -59871.83641800
entropy T*S EENTRO = -0.00152251
eigenvalues EBANDS = -2552.11585798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36373721 eV
energy without entropy = -416.36221471 energy(sigma->0) = -416.36322971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11582
total energy-change (2. order) : 0.2671061E-01 (-0.8745114E-03)
number of electron 674.0000010 magnetization 0.9560168
augmentation part 200.2120617 magnetization 0.9560541
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.188295 electrons x Angstroem
Tr[quadrupol] -14342.464998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001037 eV
added-field ion interaction 11.158492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68100E-01 rms(broyden)= 0.68100E-01
rms(prec ) = 0.70132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3644
22.6737 2.0503 2.0503 2.4850 2.2662 2.2662 1.7231 1.3292 1.3292 0.9869
0.9869 0.9255 0.7820 0.7820 0.6600 0.6600 0.6790 0.6041 0.6041 0.5034
0.1104 0.3905 0.3527 0.2774 0.2774 0.3138 0.2998 0.2721 0.2547 0.2360
0.2458 0.2095 0.2010 0.1783 0.1783 0.1702 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.80978179
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403783.98255933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38259134
PAW double counting = 61494.19307418 -59872.73285057
entropy T*S EENTRO = -0.00153413
eigenvalues EBANDS = -2562.44991513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33702660 eV
energy without entropy = -416.33549247 energy(sigma->0) = -416.33651523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11232
total energy-change (2. order) :-0.1037567E+00 (-0.5596019E-03)
number of electron 674.0000010 magnetization 0.6561436
augmentation part 200.2125888 magnetization 0.6722313
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.188625 electrons x Angstroem
Tr[quadrupol] -14342.194069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001041 eV
added-field ion interaction 11.178039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57588E-01 rms(broyden)= 0.57587E-01
rms(prec ) = 0.60949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3738
22.9158 2.9375 2.4685 2.4685 2.0700 2.0700 1.4008 1.4008 1.4691 1.0531
1.0531 0.8326 0.8326 0.8786 0.6776 0.6776 0.6228 0.6228 0.6285 0.5275
0.5275 0.1104 0.3626 0.2774 0.2774 0.3425 0.3086 0.2834 0.2668 0.2545
0.2360 0.2459 0.2095 0.2010 0.1783 0.1783 0.1700 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.82932512
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403775.47788160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27651592
PAW double counting = 61483.26679076 -59861.66038497
entropy T*S EENTRO = -0.00110987
eigenvalues EBANDS = -2571.11842390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44078330 eV
energy without entropy = -416.43967343 energy(sigma->0) = -416.44041334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12043
total energy-change (2. order) :-0.1240817E+00 (-0.9459193E-03)
number of electron 674.0000010 magnetization 0.4595956
augmentation part 200.2122963 magnetization 0.4931994
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.182677 electrons x Angstroem
Tr[quadrupol] -14341.808182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000976 eV
added-field ion interaction 10.825561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52371E-01 rms(broyden)= 0.52370E-01
rms(prec ) = 0.56710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
23.0257 3.9018 2.0807 2.0807 2.3402 2.3402 1.4726 1.4726 1.5469 1.1581
1.1581 0.8639 0.8639 0.7130 0.7130 0.6545 0.6545 0.7071 0.6534 0.6534
0.5097 0.1104 0.3895 0.3611 0.2774 0.2774 0.3256 0.3052 0.2743 0.2010
0.2095 0.2361 0.2545 0.2545 0.2462 0.1783 0.1783 0.1700 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.47691146
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403764.10933008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15004465
PAW double counting = 61473.08481349 -59851.30179178
entropy T*S EENTRO = -0.00031322
eigenvalues EBANDS = -2582.30958478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56486502 eV
energy without entropy = -416.56455180 energy(sigma->0) = -416.56476061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12373
total energy-change (2. order) :-0.1045340E+00 (-0.1132227E-02)
number of electron 674.0000010 magnetization 0.4273902
augmentation part 200.2108972 magnetization 0.4579896
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.166278 electrons x Angstroem
Tr[quadrupol] -14341.276514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000809 eV
added-field ion interaction 8.861508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42298E-01 rms(broyden)= 0.42298E-01
rms(prec ) = 0.48071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4105
23.0672 5.3689 2.0655 2.0655 2.2403 2.2403 1.9342 1.3684 1.3684 1.2569
1.2569 0.9469 0.9469 0.7772 0.7772 0.6873 0.6873 0.6979 0.6301 0.6301
0.5359 0.5051 0.1104 0.3607 0.3607 0.2774 0.2774 0.3077 0.3064 0.2750
0.2010 0.2095 0.2360 0.2555 0.2481 0.2461 0.1783 0.1783 0.1700 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.51302664
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403750.52606069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02816769
PAW double counting = 61474.11781106 -59852.24275665
entropy T*S EENTRO = -0.00038870
eigenvalues EBANDS = -2594.00358363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66939901 eV
energy without entropy = -416.66901031 energy(sigma->0) = -416.66926945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11833
total energy-change (2. order) :-0.1107305E+00 (-0.6470511E-03)
number of electron 674.0000010 magnetization 0.3214371
augmentation part 200.2080842 magnetization 0.3090386
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.153966 electrons x Angstroem
Tr[quadrupol] -14340.970149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000694 eV
added-field ion interaction 7.746002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33086E-01 rms(broyden)= 0.33085E-01
rms(prec ) = 0.38329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4277
23.2055 6.4810 2.4033 2.4033 2.0617 2.0617 2.0903 1.3695 1.3695 1.1983
1.1983 0.9878 0.9878 0.8035 0.8035 0.6858 0.6858 0.6913 0.6199 0.6199
0.5303 0.5303 0.1104 0.3786 0.3786 0.3531 0.2774 0.2774 0.3115 0.2995
0.2742 0.2010 0.2095 0.2548 0.2361 0.2476 0.2452 0.1783 0.1783 0.1700
0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.39763610
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403742.23759555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89662655
PAW double counting = 61475.71000656 -59853.80300475
entropy T*S EENTRO = -0.00034487
eigenvalues EBANDS = -2601.18783885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78012956 eV
energy without entropy = -416.77978469 energy(sigma->0) = -416.78001460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11069
total energy-change (2. order) :-0.7004701E-01 (-0.2273288E-03)
number of electron 674.0000010 magnetization 0.1138233
augmentation part 200.2083562 magnetization 0.0949879
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.145713 electrons x Angstroem
Tr[quadrupol] -14340.838848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000621 eV
added-field ion interaction 6.896036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23633E-01 rms(broyden)= 0.23633E-01
rms(prec ) = 0.27017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4566
23.3684 7.5966 2.5469 2.5469 2.0614 2.0614 2.0842 1.3892 1.3892 1.2886
1.2886 1.0061 1.0061 0.8275 0.8275 0.7039 0.7039 0.7126 0.6476 0.6476
0.6412 0.6412 0.4885 0.1104 0.3939 0.3589 0.2774 0.2774 0.3272 0.3052
0.2939 0.2720 0.2010 0.2095 0.2552 0.2361 0.2470 0.2448 0.1783 0.1783
0.1700 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.54774176
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403738.88501474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80794808
PAW double counting = 61477.84999568 -59855.97662488
entropy T*S EENTRO = -0.00059754
eigenvalues EBANDS = -2603.63801019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85017657 eV
energy without entropy = -416.84957904 energy(sigma->0) = -416.84997740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10822
total energy-change (2. order) :-0.6887441E-01 (-0.1214136E-03)
number of electron 674.0000010 magnetization -0.0555789
augmentation part 200.2109594 magnetization -0.0491088
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.135065 electrons x Angstroem
Tr[quadrupol] -14340.780916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000534 eV
added-field ion interaction 5.989104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18851E-01 rms(broyden)= 0.18850E-01
rms(prec ) = 0.23404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4859
23.4593 9.1300 2.6463 2.6463 2.0619 2.0619 1.8622 1.4037 1.4037 1.5237
1.5237 1.0185 1.0185 0.8303 0.8303 0.7013 0.7013 0.7024 0.6952 0.6952
0.6686 0.6686 0.4841 0.4841 0.1104 0.3651 0.3651 0.2774 0.2774 0.3229
0.3047 0.2920 0.2720 0.2010 0.2095 0.2550 0.2361 0.2474 0.2445 0.1783
0.1783 0.1700 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.64089735
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403737.98432356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72663324
PAW double counting = 61481.35052266 -59859.54796492
entropy T*S EENTRO = -0.00089212
eigenvalues EBANDS = -2603.54830888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91905098 eV
energy without entropy = -416.91815887 energy(sigma->0) = -416.91875361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11003
total energy-change (2. order) :-0.8311603E-01 (-0.9677144E-04)
number of electron 674.0000010 magnetization -0.0688774
augmentation part 200.2130236 magnetization -0.0425574
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.123355 electrons x Angstroem
Tr[quadrupol] -14340.737655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000445 eV
added-field ion interaction 5.101824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13129E-01 rms(broyden)= 0.13128E-01
rms(prec ) = 0.15664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
23.3827 10.4606 2.5868 2.5868 2.0629 2.0629 2.0283 2.0283 1.4047 1.4047
1.2371 1.0210 1.0210 0.8311 0.8311 0.8193 0.8193 0.6946 0.6946 0.6373
0.6373 0.6314 0.6314 0.5050 0.1104 0.3801 0.2774 0.2774 0.3635 0.3485
0.3162 0.3024 0.2891 0.2707 0.2010 0.2095 0.2551 0.2361 0.2473 0.2445
0.1783 0.1783 0.1700 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.75370619
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403737.63810567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64346313
PAW double counting = 61483.04202925 -59861.27159366
entropy T*S EENTRO = -0.00095055
eigenvalues EBANDS = -2602.97510095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00216701 eV
energy without entropy = -417.00121647 energy(sigma->0) = -417.00185016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10614
total energy-change (2. order) :-0.2738841E-01 (-0.3600301E-04)
number of electron 674.0000010 magnetization -0.0548814
augmentation part 200.2131583 magnetization -0.0322844
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.116734 electrons x Angstroem
Tr[quadrupol] -14340.727156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000399 eV
added-field ion interaction 4.479676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93753E-02 rms(broyden)= 0.93748E-02
rms(prec ) = 0.98490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5315
23.3616 11.0121 2.7013 1.8628 1.8628 1.8606 1.8606 1.5877 1.4810 1.4810
0.8288 0.8288 0.8750 0.8750 0.6251 0.6251 0.5629 0.5629 0.6017 0.5596
0.4423 0.3968 0.3586 0.1482 0.3356 0.1662 0.1708 0.1794 0.1782 0.2002
0.2097 0.3149 0.3086 0.2977 0.2807 0.2717 0.2365 0.2539 0.2476 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.13160410
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403738.07469907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62348841
PAW double counting = 61482.78722142 -59861.01225185
entropy T*S EENTRO = -0.00084091
eigenvalues EBANDS = -2601.92846278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02955542 eV
energy without entropy = -417.02871451 energy(sigma->0) = -417.02927512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9667
total energy-change (2. order) :-0.6569432E-02 (-0.1246588E-04)
number of electron 674.0000010 magnetization -0.0324101
augmentation part 200.2131757 magnetization -0.0127078
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.113662 electrons x Angstroem
Tr[quadrupol] -14340.738429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction 4.361795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73306E-02 rms(broyden)= 0.73304E-02
rms(prec ) = 0.79809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
23.3415 11.2388 2.6661 1.8746 1.8746 1.8764 1.8764 1.5411 1.5411 1.3397
0.8284 0.8284 0.9088 0.9088 0.6777 0.6777 0.6332 0.6332 0.5896 0.5896
0.4826 0.1420 0.3904 0.3904 0.3582 0.1662 0.1707 0.1794 0.1782 0.1998
0.3231 0.3105 0.3105 0.3035 0.2097 0.2724 0.2593 0.2375 0.2445 0.2476
0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.01374435
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403738.62060751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62144262
PAW double counting = 61483.30488252 -59861.54202605
entropy T*S EENTRO = -0.00084786
eigenvalues EBANDS = -2601.25709817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03612486 eV
energy without entropy = -417.03527699 energy(sigma->0) = -417.03584223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8780
total energy-change (2. order) :-0.2242583E-02 (-0.7189194E-05)
number of electron 674.0000010 magnetization 0.0026106
augmentation part 200.2133296 magnetization 0.0183141
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.108639 electrons x Angstroem
Tr[quadrupol] -14340.741600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000345 eV
added-field ion interaction 3.844886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49095E-02 rms(broyden)= 0.49092E-02
rms(prec ) = 0.56435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
23.1659 11.6465 2.6107 1.8385 1.8385 2.3180 1.6629 1.6629 1.3949 1.3065
1.3065 0.9011 0.9011 0.8329 0.8329 0.6159 0.6159 0.5907 0.5907 0.6214
0.5047 0.4255 0.4255 0.3539 0.3533 0.1657 0.1673 0.1743 0.1851 0.1851
0.1779 0.2093 0.3250 0.3167 0.3069 0.2994 0.2682 0.2384 0.2446 0.2477
0.2555 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.49686747
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403739.41983637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62291030
PAW double counting = 61483.18711410 -59861.43487672
entropy T*S EENTRO = -0.00088893
eigenvalues EBANDS = -2599.93404254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03836744 eV
energy without entropy = -417.03747851 energy(sigma->0) = -417.03807113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8609
total energy-change (2. order) :-0.2868709E-02 (-0.6293427E-05)
number of electron 674.0000010 magnetization 0.0148090
augmentation part 200.2126656 magnetization 0.0203780
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.103977 electrons x Angstroem
Tr[quadrupol] -14340.769136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000316 eV
added-field ion interaction 3.679922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31989E-02 rms(broyden)= 0.31986E-02
rms(prec ) = 0.40156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
23.1029 11.8923 2.6170 1.8449 1.8449 2.4029 1.7062 1.7062 1.5475 1.5475
0.9458 0.9458 0.8526 0.8526 0.9175 0.9175 0.6496 0.6125 0.6125 0.5715
0.5715 0.5027 0.4060 0.4060 0.1488 0.3576 0.1662 0.1706 0.1789 0.1784
0.1979 0.2094 0.3314 0.3285 0.3013 0.3013 0.3042 0.2695 0.2369 0.2548
0.2539 0.2447 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.33193279
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403740.60649474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62578598
PAW double counting = 61482.79643065 -59861.05238975
entropy T*S EENTRO = -0.00093218
eigenvalues EBANDS = -2598.57995413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04123615 eV
energy without entropy = -417.04030396 energy(sigma->0) = -417.04092542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7746
total energy-change (2. order) :-0.1711460E-02 (-0.2912043E-05)
number of electron 674.0000010 magnetization 0.0147092
augmentation part 200.2120955 magnetization 0.0153816
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.100280 electrons x Angstroem
Tr[quadrupol] -14340.772785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000294 eV
added-field ion interaction 3.249881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28228E-02 rms(broyden)= 0.28225E-02
rms(prec ) = 0.36447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
23.1090 12.0480 2.7048 1.8429 1.8429 2.3360 1.9591 1.9591 1.5886 1.5886
1.0443 1.0443 0.9551 0.9551 0.8452 0.8452 0.6159 0.6159 0.6074 0.6074
0.6282 0.5055 0.4019 0.4019 0.1452 0.3730 0.3569 0.1662 0.1705 0.1788
0.1784 0.1986 0.2095 0.3218 0.3218 0.3089 0.2955 0.2955 0.2695 0.2369
0.2542 0.2532 0.2477 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.90191417
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403741.41224375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62827957
PAW double counting = 61482.03832932 -59860.29431298
entropy T*S EENTRO = -0.00094201
eigenvalues EBANDS = -2597.34835718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04294761 eV
energy without entropy = -417.04200559 energy(sigma->0) = -417.04263360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7447
total energy-change (2. order) :-0.1587840E-02 (-0.2392219E-05)
number of electron 674.0000010 magnetization -0.0073723
augmentation part 200.2117239 magnetization -0.0082224
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.096590 electrons x Angstroem
Tr[quadrupol] -14340.776826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000273 eV
added-field ion interaction 2.842086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24183E-02 rms(broyden)= 0.24181E-02
rms(prec ) = 0.32462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3614
15.7149 12.0921 2.5731 2.2054 2.2054 1.6018 1.6018 1.6704 1.2974 1.0770
0.8487 0.8487 0.8769 0.8769 0.7989 0.6428 0.5545 0.5545 0.5254 0.5254
0.4299 0.4299 0.1323 0.3803 0.3510 0.1661 0.1705 0.1783 0.1783 0.3271
0.2104 0.3084 0.2944 0.2772 0.2844 0.2633 0.2362 0.2508 0.2489 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.49414055
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403742.24717966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63084517
PAW double counting = 61481.08260821 -59859.33745061
entropy T*S EENTRO = -0.00094185
eigenvalues EBANDS = -2596.11094251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04453545 eV
energy without entropy = -417.04359360 energy(sigma->0) = -417.04422150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6660
total energy-change (2. order) :-0.9769349E-03 (-0.1130028E-05)
number of electron 674.0000010 magnetization -0.0108818
augmentation part 200.2114626 magnetization -0.0073950
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.094525 electrons x Angstroem
Tr[quadrupol] -14340.776315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000261 eV
added-field ion interaction 2.499305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15452E-02 rms(broyden)= 0.15448E-02
rms(prec ) = 0.18262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3619
15.7227 12.1754 2.7440 2.6246 1.6000 1.6000 1.8652 1.8652 1.6349 1.0922
0.8725 0.8725 0.8239 0.8239 0.8013 0.8013 0.5586 0.5586 0.5431 0.4703
0.4703 0.4163 0.4163 0.1300 0.3801 0.3468 0.1661 0.1704 0.1783 0.1783
0.3274 0.2104 0.3092 0.2942 0.2343 0.2772 0.2772 0.2633 0.2443 0.2490
0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.15137083
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403742.87924838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63339884
PAW double counting = 61480.69605756 -59858.94940559
entropy T*S EENTRO = -0.00092932
eigenvalues EBANDS = -2595.14114157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04551238 eV
energy without entropy = -417.04458306 energy(sigma->0) = -417.04520261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6750
total energy-change (2. order) :-0.8407717E-03 (-0.8938943E-06)
number of electron 674.0000010 magnetization -0.0138540
augmentation part 200.2111720 magnetization -0.0100279
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.092646 electrons x Angstroem
Tr[quadrupol] -14340.745619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction 1.620352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10907E-02 rms(broyden)= 0.10902E-02
rms(prec ) = 0.11468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
15.8476 12.2317 2.9231 2.6278 1.6173 1.6173 2.0421 1.6980 1.6980 1.0758
0.9057 0.9057 0.8251 0.8251 0.9409 0.8954 0.6286 0.5234 0.5234 0.5478
0.5478 0.4360 0.4360 0.1290 0.3820 0.3569 0.3342 0.1661 0.1704 0.1780
0.1780 0.2107 0.3092 0.3047 0.2322 0.2870 0.2772 0.2729 0.2615 0.2445
0.2492 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27242782
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403743.44312357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63493679
PAW double counting = 61480.35980477 -59858.61378732
entropy T*S EENTRO = -0.00093573
eigenvalues EBANDS = -2593.70006116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04635315 eV
energy without entropy = -417.04541743 energy(sigma->0) = -417.04604124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5743
total energy-change (2. order) :-0.3264100E-03 (-0.3276906E-06)
number of electron 674.0000010 magnetization -0.0126422
augmentation part 200.2111239 magnetization -0.0080371
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.091996 electrons x Angstroem
Tr[quadrupol] -14340.720457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction 1.060018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10358E-02 rms(broyden)= 0.10352E-02
rms(prec ) = 0.10791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
15.8806 12.2544 3.0805 2.6203 2.1506 1.6087 1.6087 1.7006 1.7006 1.1447
1.1447 0.9199 0.9199 0.8283 0.8283 0.8264 0.6913 0.5330 0.5330 0.5329
0.5329 0.4563 0.4563 0.1279 0.3939 0.3711 0.3525 0.1661 0.1704 0.1782
0.1782 0.2096 0.3227 0.3086 0.2317 0.2983 0.2771 0.2809 0.2636 0.2446
0.2549 0.2491 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.71209797
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403743.65140086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63530133
PAW double counting = 61480.32986866 -59858.58478613
entropy T*S EENTRO = -0.00093448
eigenvalues EBANDS = -2592.93121131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04667956 eV
energy without entropy = -417.04574509 energy(sigma->0) = -417.04636807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5398
total energy-change (2. order) :-0.1736490E-03 (-0.2094054E-06)
number of electron 674.0000010 magnetization -0.0158805
augmentation part 200.2111397 magnetization -0.0115122
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.089908 electrons x Angstroem
Tr[quadrupol] -14340.897493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction 4.523240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17767E-02 rms(broyden)= 0.17764E-02
rms(prec ) = 0.24705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3475
15.8567 12.2182 3.5391 2.6058 1.6031 1.6031 2.1510 1.8333 1.8333 1.1282
1.1282 0.9375 0.9375 0.9479 0.7921 0.7921 0.7414 0.5146 0.5146 0.5722
0.5722 0.5703 0.0535 0.4916 0.3982 0.3877 0.3690 0.1661 0.1700 0.1781
0.1781 0.3340 0.2092 0.3163 0.3072 0.2303 0.2923 0.2772 0.2811 0.2634
0.2529 0.2444 0.2461 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.17533086
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403743.77607220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63547978
PAW double counting = 61480.33556655 -59858.59109975
entropy T*S EENTRO = -0.00093775
eigenvalues EBANDS = -2596.26950594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04685321 eV
energy without entropy = -417.04591546 energy(sigma->0) = -417.04654063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4260
total energy-change (2. order) :-0.2413523E-03 (-0.1398262E-06)
number of electron 674.0000010 magnetization -0.0148014
augmentation part 200.2111850 magnetization -0.0100897
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.088546 electrons x Angstroem
Tr[quadrupol] -14340.965045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction 5.775684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16170E-02 rms(broyden)= 0.16167E-02
rms(prec ) = 0.22608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
11.5881 9.8692 4.0064 2.6198 1.5914 1.5914 1.9825 1.9825 1.5039 1.0196
0.8061 0.8061 0.8323 0.8323 0.6810 0.6810 0.6347 0.6179 0.6179 0.0674
0.4794 0.4451 0.4451 0.3887 0.3779 0.1661 0.1699 0.1780 0.1780 0.3377
0.3286 0.3098 0.2924 0.2316 0.2805 0.2701 0.2528 0.2438 0.2438 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.42778203
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403743.88517482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63562127
PAW double counting = 61480.27524178 -59858.53100685
entropy T*S EENTRO = -0.00093530
eigenvalues EBANDS = -2597.41300792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04709456 eV
energy without entropy = -417.04615926 energy(sigma->0) = -417.04678280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3586
total energy-change (2. order) :-0.6588072E-04 (-0.7167600E-07)
number of electron 674.0000010 magnetization -0.0098968
augmentation part 200.2111416 magnetization -0.0054131
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.087962 electrons x Angstroem
Tr[quadrupol] -14340.994574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000226 eV
added-field ion interaction 6.262462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12580E-02 rms(broyden)= 0.12576E-02
rms(prec ) = 0.16987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
11.5517 10.0153 4.1588 2.6258 1.5701 1.5701 1.9825 1.9825 1.5102 1.1071
0.8131 0.8131 0.8426 0.8426 0.6824 0.6824 0.6521 0.6090 0.6090 0.5522
0.5522 0.0553 0.4154 0.4000 0.3930 0.1661 0.1699 0.1780 0.1780 0.3456
0.3456 0.3226 0.3098 0.2869 0.2804 0.2705 0.2316 0.2512 0.2482 0.2422
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.91456273
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403744.01715781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63605077
PAW double counting = 61480.28423014 -59858.54055276
entropy T*S EENTRO = -0.00093641
eigenvalues EBANDS = -2597.76774236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04716044 eV
energy without entropy = -417.04622404 energy(sigma->0) = -417.04684831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4261
total energy-change (2. order) :-0.5861304E-04 (-0.1062249E-06)
number of electron 674.0000010 magnetization -0.0048837
augmentation part 200.2111205 magnetization -0.0016409
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.088220 electrons x Angstroem
Tr[quadrupol] -14340.996382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000228 eV
added-field ion interaction 6.280853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63412E-03 rms(broyden)= 0.63319E-03
rms(prec ) = 0.66690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2315
11.4995 10.0994 4.1582 2.6271 1.6097 1.6097 2.0028 2.0028 1.5064 1.2073
0.7924 0.7924 0.8728 0.8728 0.7252 0.7252 0.6508 0.6508 0.6156 0.6156
0.0320 0.4992 0.4490 0.3916 0.3916 0.1661 0.1698 0.1779 0.1779 0.3405
0.3405 0.3229 0.3101 0.2309 0.2429 0.2442 0.2503 0.2503 0.2603 0.2714
0.2805 0.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.93295234
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403744.09710688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63638002
PAW double counting = 61480.28042122 -59858.53674371
entropy T*S EENTRO = -0.00093306
eigenvalues EBANDS = -2597.70657424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04721906 eV
energy without entropy = -417.04628600 energy(sigma->0) = -417.04690804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3879
total energy-change (2. order) :-0.2685274E-04 (-0.6552785E-07)
number of electron 674.0000010 magnetization -0.0039219
augmentation part 200.2111334 magnetization -0.0018601
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.088520 electrons x Angstroem
Tr[quadrupol] -14340.995749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction 6.302229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81052E-03 rms(broyden)= 0.80984E-03
rms(prec ) = 0.11067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2229
11.5112 10.0893 4.1639 2.6292 1.6101 1.6101 2.1260 1.9660 1.4998 1.1972
0.9833 0.9416 0.7504 0.7504 0.8150 0.8150 0.6363 0.6363 0.6822 0.6456
0.0378 0.5267 0.3680 0.3680 0.4134 0.4134 0.3878 0.1661 0.1699 0.1776
0.1776 0.3500 0.3260 0.3106 0.2314 0.2898 0.2807 0.2726 0.2709 0.2516
0.2419 0.2476 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.95432647
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403744.10396507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63634476
PAW double counting = 61480.29071929 -59858.54691564
entropy T*S EENTRO = -0.00093195
eigenvalues EBANDS = -2597.72120902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04724591 eV
energy without entropy = -417.04631396 energy(sigma->0) = -417.04693526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2631
total energy-change (2. order) :-0.4377249E-04 (-0.1397790E-07)
number of electron 674.0000010 magnetization -0.0030958
augmentation part 200.2111520 magnetization -0.0013832
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.088537 electrons x Angstroem
Tr[quadrupol] -14340.993235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction 6.303403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40078E-03 rms(broyden)= 0.39944E-03
rms(prec ) = 0.46345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2354
11.5003 10.3888 4.2941 2.6522 2.2228 1.6171 1.6171 1.9905 1.4631 1.4631
1.2625 0.7563 0.7563 0.9135 0.7961 0.7961 0.7287 0.7287 0.6342 0.6342
0.6365 0.0453 0.5338 0.3951 0.3951 0.4094 0.3925 0.3579 0.3579 0.1661
0.1699 0.1763 0.1776 0.3195 0.3129 0.2265 0.2878 0.2803 0.2706 0.2412
0.2451 0.2451 0.2512 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.95550033
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403744.08492072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63615309
PAW double counting = 61480.24477577 -59858.50043904
entropy T*S EENTRO = -0.00093143
eigenvalues EBANDS = -2597.74181294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04728968 eV
energy without entropy = -417.04635825 energy(sigma->0) = -417.04697920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3575
total energy-change (2. order) :-0.9953078E-04 (-0.7139921E-07)
number of electron 674.0000010 magnetization -0.0025639
augmentation part 200.2111472 magnetization -0.0012968
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.088756 electrons x Angstroem
Tr[quadrupol] -14340.977463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000230 eV
added-field ion interaction 6.054216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37221E-03 rms(broyden)= 0.37078E-03
rms(prec ) = 0.45294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
12.1192 4.2716 4.2716 2.8466 2.1180 2.1180 1.1927 1.1927 1.3934 1.3934
1.0877 0.7061 0.7061 0.8526 0.0331 0.6919 0.6572 0.6572 0.5968 0.5968
0.4457 0.4457 0.4738 0.4033 0.1781 0.1698 0.1661 0.3754 0.3514 0.3210
0.3021 0.3059 0.2268 0.2838 0.2737 0.2615 0.2391 0.2523 0.2459 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.70631262
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403744.11095578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63614888
PAW double counting = 61480.19371791 -59858.44893655
entropy T*S EENTRO = -0.00093157
eigenvalues EBANDS = -2597.46712996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04738921 eV
energy without entropy = -417.04645764 energy(sigma->0) = -417.04707869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3567
total energy-change (2. order) :-0.8768734E-04 (-0.5883461E-07)
number of electron 674.0000010 magnetization -0.0038829
augmentation part 200.2111551 magnetization -0.0028756
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.089214 electrons x Angstroem
Tr[quadrupol] -14340.947174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000233 eV
added-field ion interaction 5.553033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46055E-03 rms(broyden)= 0.45940E-03
rms(prec ) = 0.61585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1415
12.2147 4.3931 4.3931 3.0354 2.1273 2.1273 1.2155 1.2155 1.4330 1.4330
1.1826 0.7157 0.7157 0.9307 0.7828 0.6666 0.6666 0.0329 0.6182 0.5304
0.5304 0.4654 0.4654 0.4098 0.3826 0.3826 0.1661 0.1698 0.1781 0.2015
0.3313 0.3098 0.3022 0.3022 0.2301 0.2792 0.2652 0.2562 0.2510 0.2456
0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.20512723
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403744.08840046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63596712
PAW double counting = 61480.21104556 -59858.46599154
entropy T*S EENTRO = -0.00092903
eigenvalues EBANDS = -2596.98868103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04747690 eV
energy without entropy = -417.04654787 energy(sigma->0) = -417.04716722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2893
total energy-change (2. order) :-0.6020549E-04 (-0.2821472E-07)
number of electron 674.0000010 magnetization -0.0010396
augmentation part 200.2111629 magnetization 0.0001616
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.089371 electrons x Angstroem
Tr[quadrupol] -14340.931401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction 5.296200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37821E-03 rms(broyden)= 0.37680E-03
rms(prec ) = 0.47495E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
12.2190 4.1704 4.1704 3.2236 2.1108 2.1108 1.7526 1.3647 1.3647 1.1693
1.1693 1.1788 0.7054 0.7054 0.8540 0.6750 0.6750 0.0315 0.6233 0.5257
0.5257 0.4584 0.4584 0.4426 0.3952 0.3952 0.1698 0.1661 0.1782 0.1972
0.3369 0.3264 0.3074 0.2927 0.2416 0.2416 0.2580 0.2455 0.2474 0.2507
0.2850 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.94829359
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403744.08124037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63587377
PAW double counting = 61480.22581268 -59858.48075018
entropy T*S EENTRO = -0.00093050
eigenvalues EBANDS = -2596.73898135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04753711 eV
energy without entropy = -417.04660661 energy(sigma->0) = -417.04722694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3128622E-04 (-0.2923886E-07)
number of electron 674.0000010 magnetization -0.0004361
augmentation part 200.2111385 magnetization 0.0000378
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.089530 electrons x Angstroem
Tr[quadrupol] -14340.916057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction 5.038495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22170E-03 rms(broyden)= 0.21928E-03
rms(prec ) = 0.30642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
12.3002 4.1259 4.1259 3.8511 2.0804 2.0804 1.9383 1.3731 1.3731 1.3351
1.3351 1.0880 0.6999 0.6999 0.8849 0.6915 0.6915 0.0286 0.6470 0.6002
0.5617 0.4887 0.4887 0.4776 0.4054 0.4054 0.3809 0.1661 0.1698 0.1791
0.1791 0.2131 0.3375 0.3266 0.3078 0.2994 0.2786 0.2709 0.2617 0.2396
0.2518 0.2457 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.69058785
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403744.08645342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63593382
PAW double counting = 61480.26556325 -59858.52056322
entropy T*S EENTRO = -0.00093122
eigenvalues EBANDS = -2596.47609070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04756839 eV
energy without entropy = -417.04663717 energy(sigma->0) = -417.04725799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3005
total energy-change (2. order) :-0.4486007E-04 (-0.3071831E-07)
number of electron 674.0000010 magnetization -0.0007359
augmentation part 200.2111214 magnetization -0.0005052
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.089713 electrons x Angstroem
Tr[quadrupol] -14340.886797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction 4.513434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14524E-03 rms(broyden)= 0.14154E-03
rms(prec ) = 0.19511E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
12.3375 4.4109 4.0580 4.0580 2.0740 2.0740 2.0574 1.4011 1.4011 1.3583
1.3583 1.0908 0.7053 0.7053 0.9407 0.8373 0.7305 0.0284 0.6206 0.6206
0.6210 0.4841 0.4841 0.4894 0.4146 0.4146 0.3864 0.3864 0.1661 0.1697
0.1789 0.1804 0.2094 0.3370 0.3269 0.3077 0.2971 0.2792 0.2695 0.2355
0.2569 0.2510 0.2458 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.16552550
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403744.08934564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63594181
PAW double counting = 61480.28594483 -59858.54107509
entropy T*S EENTRO = -0.00093179
eigenvalues EBANDS = -2595.94805810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04761325 eV
energy without entropy = -417.04668146 energy(sigma->0) = -417.04730265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2696
total energy-change (2. order) :-0.2855480E-04 (-0.2085301E-07)
number of electron 674.0000010 magnetization -0.0002344
augmentation part 200.2111159 magnetization 0.0000334
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.089800 electrons x Angstroem
Tr[quadrupol] -14340.871844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction 4.249877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93396E-04 rms(broyden)= 0.87521E-04
rms(prec ) = 0.10573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
11.8980 5.8187 4.0257 3.6846 2.3053 2.0221 1.8717 1.3949 1.2517 1.0600
0.9117 0.9117 0.6754 0.6754 0.7699 0.0280 0.6671 0.6143 0.5992 0.4701
0.4701 0.4471 0.4177 0.4012 0.4012 0.1661 0.1785 0.1697 0.3467 0.3158
0.3158 0.3049 0.2213 0.2810 0.2747 0.2650 0.2533 0.2533 0.2434 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.90196797
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403744.08594174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63590526
PAW double counting = 61480.28997514 -59858.54520568
entropy T*S EENTRO = -0.00093192
eigenvalues EBANDS = -2595.68779609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04764181 eV
energy without entropy = -417.04670989 energy(sigma->0) = -417.04733117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2646
total energy-change (2. order) :-0.1801150E-04 (-0.1582529E-07)
number of electron 674.0000010 magnetization -0.0002296
augmentation part 200.2111095 magnetization -0.0001212
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.090145 electrons x Angstroem
Tr[quadrupol] -14340.720914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction 1.307657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20923E-03 rms(broyden)= 0.20667E-03
rms(prec ) = 0.29995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
11.9084 5.8544 4.5463 3.5826 2.3158 2.0240 1.8812 1.5162 1.2240 1.2240
0.9407 0.9407 0.6776 0.6776 0.7395 0.7395 0.6237 0.6237 0.0264 0.4681
0.4681 0.4566 0.4566 0.3997 0.3997 0.1661 0.1782 0.1697 0.3564 0.3338
0.3338 0.3199 0.3030 0.2210 0.2817 0.2732 0.2646 0.2424 0.2514 0.2471
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.95974663
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403744.08589190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63590556
PAW double counting = 61480.28269988 -59858.53797801
entropy T*S EENTRO = -0.00093169
eigenvalues EBANDS = -2592.74559554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04765982 eV
energy without entropy = -417.04672813 energy(sigma->0) = -417.04734926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2604
total energy-change (2. order) :-0.1291763E-04 (-0.1653288E-07)
number of electron 674.0000010 magnetization -0.0007009
augmentation part 200.2111067 magnetization -0.0006223
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.090025 electrons x Angstroem
Tr[quadrupol] -14340.679248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 0.500105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15623E-03 rms(broyden)= 0.15277E-03
rms(prec ) = 0.22134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2277
12.0135 7.1399 4.3400 3.5899 2.6470 2.0412 1.8986 1.9467 1.2069 1.2069
1.0099 1.0099 0.6639 0.6639 0.7559 0.7559 0.0224 0.6717 0.6187 0.5653
0.4894 0.4894 0.4387 0.4387 0.4185 0.4108 0.1661 0.1782 0.1697 0.3492
0.3147 0.3147 0.3137 0.2187 0.2814 0.2814 0.2711 0.2671 0.2414 0.2496
0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15219534
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403744.07935719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63586513
PAW double counting = 61480.26929875 -59858.52457979
entropy T*S EENTRO = -0.00093283
eigenvalues EBANDS = -2591.94454740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04767274 eV
energy without entropy = -417.04673991 energy(sigma->0) = -417.04736179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.1045140E-04 (-0.1622017E-07)
number of electron 674.0000010 magnetization -0.0009535
augmentation part 200.2111126 magnetization -0.0008027
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.089969 electrons x Angstroem
Tr[quadrupol] -14340.665190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 0.231360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16519E-03 rms(broyden)= 0.16194E-03
rms(prec ) = 0.23869E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
12.1282 7.9039 4.3876 3.5763 2.8739 2.0529 1.9779 1.8853 1.2612 1.2612
1.1289 0.8943 0.6888 0.6888 0.7827 0.7827 0.7373 0.0250 0.6276 0.6131
0.5221 0.4783 0.4783 0.4139 0.4139 0.4046 0.3843 0.1661 0.1784 0.1697
0.3484 0.3148 0.3148 0.3064 0.2221 0.2811 0.2811 0.2694 0.2372 0.2577
0.2496 0.2468 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.88345050
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403744.07467127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63582297
PAW double counting = 61480.25927109 -59858.51458433
entropy T*S EENTRO = -0.00093274
eigenvalues EBANDS = -2591.68042465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04768319 eV
energy without entropy = -417.04675044 energy(sigma->0) = -417.04737227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.3790024E-05 (-0.6711854E-08)
number of electron 674.0000010 magnetization -0.0009535
augmentation part 200.2111126 magnetization -0.0008027
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.089972 electrons x Angstroem
Tr[quadrupol] -14340.665044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 0.231368 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.88345867
Ewald energy TEWEN = 353886.49375193
-Hartree energ DENC = -403744.07422349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63581599
PAW double counting = 61480.25779672 -59858.51310024
entropy T*S EENTRO = -0.00093259
eigenvalues EBANDS = -2591.68088729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04768698 eV
energy without entropy = -417.04675439 energy(sigma->0) = -417.04737612
--------------------------------------------------------------------------------------------------------
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 -73.9536 2 -73.9444 3 -73.9472 4 -73.9575 5 -73.9521
6 -73.9559 7 -73.9510 8 -73.9535 9 -73.9636 10 -73.9437
11 -73.9544 12 -73.9417 13 -73.9595 14 -73.9548 15 -73.9587
16 -73.9473 17 -74.4677 18 -74.4796 19 -74.4608 20 -74.4671
21 -74.4660 22 -74.4746 23 -74.4598 24 -74.4794 25 -74.4675
26 -74.4650 27 -74.4713 28 -74.4669 29 -74.4792 30 -74.4755
31 -74.4751 32 -74.4747 33 -74.4824 34 -74.4650 35 -74.4932
36 -74.4713 37 -74.4669 38 -74.4599 39 -74.4690 40 -74.4714
41 -74.4643 42 -74.4634 43 -74.4681 44 -74.4589 45 -74.4544
46 -74.4676 47 -74.4976 48 -74.4596 49 -73.9559 50 -73.9440
51 -73.9882 52 -73.9605 53 -74.0317 54 -73.9210 55 -73.9637
56 -73.9555 57 -73.9544 58 -73.9505 59 -73.9520 60 -73.9603
61 -73.9596 62 -73.9837 63 -73.9332 64 -73.9611 65 -40.3439
66 -39.9959 67 -39.5439 68 -40.1125 69 -76.6707 70 -76.3976
71 -76.8652 72 -75.7382 73 -94.8937
E-fermi : -0.3027 XC(G=0): -5.1303 alpha+bet : -5.3835
Fermi energy: -0.3027431954
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2948 1.00000
2 -20.9462 1.00000
3 -20.7821 1.00000
4 -20.3714 1.00000
5 -12.3487 1.00000
6 -9.9006 1.00000
7 -9.7173 1.00000
8 -8.5975 1.00000
9 -8.5379 1.00000
10 -8.0632 1.00000
11 -8.0589 1.00000
12 -8.0578 1.00000
13 -8.0569 1.00000
14 -8.0547 1.00000
15 -8.0509 1.00000
16 -7.4430 1.00000
17 -7.3789 1.00000
18 -7.1363 1.00000
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20 -7.1254 1.00000
21 -7.0849 1.00000
22 -6.9926 1.00000
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24 -6.9851 1.00000
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27 -6.9665 1.00000
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31 -6.8435 1.00000
32 -6.5256 1.00000
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34 -6.5224 1.00000
35 -6.2981 1.00000
36 -6.2605 1.00000
37 -6.2240 1.00000
38 -6.2224 1.00000
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42 -6.2150 1.00000
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48 -6.2044 1.00000
49 -6.2020 1.00000
50 -6.1999 1.00000
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55 -6.0568 1.00000
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57 -6.0511 1.00000
58 -6.0489 1.00000
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60 -5.9204 1.00000
61 -5.8645 1.00000
62 -5.8613 1.00000
63 -5.8585 1.00000
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65 -5.8494 1.00000
66 -5.7387 1.00000
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68 -5.7329 1.00000
69 -5.7310 1.00000
70 -5.7267 1.00000
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72 -5.5345 1.00000
73 -5.3884 1.00000
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78 -5.3665 1.00000
79 -5.2931 1.00000
80 -5.2888 1.00000
81 -5.2562 1.00000
82 -5.2357 1.00000
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84 -5.2219 1.00000
85 -5.2202 1.00000
86 -5.2189 1.00000
87 -5.2099 1.00000
88 -5.1850 1.00000
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90 -5.1795 1.00000
91 -5.1780 1.00000
92 -5.1771 1.00000
93 -5.1644 1.00000
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95 -4.7838 1.00000
96 -4.7771 1.00000
97 -4.7677 1.00000
98 -4.7669 1.00000
99 -4.7636 1.00000
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107 -4.7074 1.00000
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109 -4.7048 1.00000
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116 -4.5752 1.00000
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199 -3.1432 1.00000
200 -3.1241 1.00000
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202 -3.1016 1.00000
203 -3.0906 1.00000
204 -3.0846 1.00000
205 -3.0815 1.00000
206 -3.0454 1.00000
207 -3.0356 1.00000
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209 -3.0046 1.00000
210 -2.9922 1.00000
211 -2.9767 1.00000
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218 -2.5953 1.00000
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259 -1.8465 1.00000
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265 -1.8111 1.00000
266 -1.8100 1.00000
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270 -1.6398 1.00000
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272 -1.6329 1.00000
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274 -1.6242 1.00000
275 -1.5794 1.00000
276 -1.5736 1.00000
277 -1.5679 1.00000
278 -1.5656 1.00000
279 -1.5571 1.00000
280 -1.5300 1.00000
281 -1.5244 1.00000
282 -1.5181 1.00000
283 -1.5148 1.00000
284 -1.5100 1.00000
285 -1.5005 1.00000
286 -1.4906 1.00000
287 -1.4784 1.00000
288 -1.3825 1.00000
289 -1.3637 1.00000
290 -1.3625 1.00000
291 -1.3572 1.00000
292 -1.3524 1.00000
293 -1.3476 1.00000
294 -1.3410 1.00000
295 -1.2479 1.00000
296 -1.2440 1.00000
297 -1.2394 1.00000
298 -1.0729 1.00000
299 -1.0564 1.00000
300 -1.0404 1.00000
301 -0.8437 1.00000
302 -0.8378 1.00000
303 -0.8356 1.00000
304 -0.8342 1.00000
305 -0.8308 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
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| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72038
E6 (eV) : -19.9454
E8 (eV) : -17.7750
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65233 1353.65233 1353.65233
Ewald 389348.10187388832.57373************ -345.30286 -216.16056 -36.66296
Hartree399581.26539399180.84789************ -237.22523 -177.42795 15.21734
E(xc) -2990.95417 -2991.26378 -3009.23002 -0.42840 -0.17906 -0.26760
Local ************************807161.69426 560.22830 392.39313 12.01401
n-local 307.63043 301.09760 239.38030 1.17873 2.07837 0.98374
augment 3336.26457 3338.61008 3449.82369 0.77412 -1.16187 -0.38965
Kinetic 9867.77076 9874.49815 10140.06505 20.50067 1.78724 9.14027
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69395 -39.62390 -26.78131 0.02468 0.01695 -0.01773
-------------------------------------------------------------------------------------
Total -68.17723 -66.64376 -3.84945 -0.24998 1.34625 0.01742
in kB -35.31969 -34.52527 -1.99423 -0.12950 0.69743 0.00903
external pressure = -23.95 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.471E+00 0.128E+00 0.287E+04 0.460E+00 -.995E-01 -.287E+04 0.121E-01 -.314E-01 -.103E+01 -.535E-05 0.446E-03 -.199E-02
0.476E+00 -.427E+00 0.287E+04 -.462E+00 0.424E+00 -.287E+04 -.143E-01 0.301E-02 -.989E+00 0.171E-03 0.291E-03 -.170E-02
0.149E+00 -.685E+00 0.287E+04 -.119E+00 0.693E+00 -.287E+04 -.299E-01 -.974E-02 -.103E+01 -.141E-03 0.158E-03 -.183E-02
0.126E+01 -.149E+01 0.287E+04 -.125E+01 0.150E+01 -.287E+04 -.778E-02 -.116E-01 -.102E+01 0.160E-03 -.340E-04 -.180E-02
0.103E+01 0.146E+01 0.287E+04 -.104E+01 -.144E+01 -.287E+04 0.132E-01 -.248E-01 -.104E+01 0.195E-03 -.474E-04 -.212E-02
0.797E+00 0.143E+01 0.287E+04 -.784E+00 -.140E+01 -.287E+04 -.111E-01 -.320E-01 -.108E+01 -.435E-04 -.258E-03 -.201E-02
-.531E+00 0.217E+01 0.287E+04 0.546E+00 -.214E+01 -.287E+04 -.145E-01 -.340E-01 -.105E+01 -.321E-03 -.661E-04 -.203E-02
0.165E+01 0.834E+00 0.287E+04 -.164E+01 -.832E+00 -.287E+04 -.105E-01 -.403E-02 -.103E+01 0.417E-03 -.241E-03 -.181E-02
-.247E+00 -.195E+01 0.287E+04 0.249E+00 0.196E+01 -.287E+04 0.118E-02 -.449E-02 -.102E+01 -.153E-03 0.381E-04 -.190E-02
-.863E-01 -.142E+01 0.288E+04 0.571E-01 0.144E+01 -.287E+04 0.326E-01 -.140E-01 -.103E+01 0.553E-04 0.236E-03 -.197E-02
-.158E+01 -.760E+00 0.287E+04 0.156E+01 0.754E+00 -.287E+04 0.245E-01 0.593E-02 -.994E+00 -.177E-03 0.316E-03 -.176E-02
0.297E+00 -.193E+01 0.288E+04 -.295E+00 0.194E+01 -.288E+04 0.209E-02 -.143E-01 -.102E+01 0.906E-04 -.537E-04 -.182E-02
-.164E+01 0.124E+01 0.287E+04 0.163E+01 -.123E+01 -.287E+04 0.523E-02 -.223E-03 -.107E+01 -.434E-03 -.155E-03 -.183E-02
-.100E+01 0.130E+01 0.288E+04 0.101E+01 -.127E+01 -.287E+04 -.939E-02 -.238E-01 -.104E+01 -.209E-03 -.236E-03 -.177E-02
-.807E+00 0.995E+00 0.287E+04 0.807E+00 -.100E+01 -.287E+04 0.115E-03 0.378E-02 -.995E+00 0.596E-04 -.143E-03 -.163E-02
0.637E+00 0.546E+00 0.288E+04 -.646E+00 -.528E+00 -.288E+04 0.100E-01 -.168E-01 -.104E+01 0.334E-03 -.250E-03 -.183E-02
0.513E+00 -.193E+01 0.106E+04 -.520E+00 0.194E+01 -.106E+04 0.773E-02 -.174E-01 -.372E+00 -.912E-04 0.624E-03 -.614E-02
-.153E+01 0.432E+00 0.107E+04 0.154E+01 -.411E+00 -.107E+04 -.647E-02 -.205E-01 -.418E+00 -.185E-03 0.189E-03 -.606E-02
-.245E+01 -.231E+01 0.107E+04 0.244E+01 0.235E+01 -.107E+04 0.480E-02 -.456E-01 -.362E+00 -.147E-03 0.527E-03 -.595E-02
0.388E+01 0.638E+00 0.108E+04 -.387E+01 -.603E+00 -.108E+04 -.531E-02 -.360E-01 -.325E+00 0.424E-03 -.485E-04 -.615E-02
-.273E+00 0.146E+01 0.106E+04 0.266E+00 -.147E+01 -.106E+04 0.583E-02 0.996E-02 -.388E+00 -.381E-04 0.293E-03 -.603E-02
0.262E+01 0.389E+01 0.107E+04 -.259E+01 -.390E+01 -.107E+04 -.312E-01 0.998E-02 -.375E+00 0.507E-03 -.405E-03 -.603E-02
0.637E+00 -.106E+01 0.107E+04 -.616E+00 0.107E+01 -.107E+04 -.242E-01 -.296E-01 -.339E+00 0.369E-03 -.686E-04 -.594E-02
0.185E+01 0.224E+01 0.106E+04 -.177E+01 -.225E+01 -.106E+04 -.750E-01 0.326E-02 -.432E+00 0.331E-03 -.439E-03 -.605E-02
-.357E+01 0.520E+00 0.108E+04 0.355E+01 -.470E+00 -.108E+04 0.210E-01 -.461E-01 -.398E+00 -.474E-03 0.688E-05 -.594E-02
-.712E+00 -.546E+01 0.107E+04 0.722E+00 0.548E+01 -.107E+04 -.734E-02 -.181E-01 -.334E+00 0.113E-03 0.376E-04 -.596E-02
0.116E+01 0.708E+00 0.108E+04 -.116E+01 -.711E+00 -.108E+04 0.113E-02 0.707E-02 -.326E+00 0.233E-03 -.270E-03 -.601E-02
0.251E+01 -.524E+01 0.107E+04 -.251E+01 0.524E+01 -.107E+04 0.249E-02 0.364E-02 -.353E+00 0.128E-03 0.126E-03 -.613E-02
-.272E+01 0.345E+01 0.106E+04 0.273E+01 -.345E+01 -.106E+04 -.403E-02 0.674E-02 -.394E+00 -.460E-03 -.273E-03 -.601E-02
-.366E+00 0.463E+00 0.106E+04 0.350E+00 -.483E+00 -.106E+04 0.187E-01 0.191E-01 -.422E+00 -.416E-03 0.125E-03 -.608E-02
-.131E+01 0.506E+01 0.107E+04 0.125E+01 -.506E+01 -.107E+04 0.527E-01 0.359E-02 -.419E+00 -.376E-03 -.229E-03 -.601E-02
0.136E+00 -.269E+01 0.105E+04 -.127E+00 0.259E+01 -.105E+04 -.645E-02 0.975E-01 -.510E+00 0.870E-04 -.196E-03 -.605E-02
0.870E+01 0.173E+02 -.742E+03 -.866E+01 -.173E+02 0.742E+03 -.367E-01 -.361E-02 0.312E+00 0.191E-03 -.312E-03 -.627E-02
0.151E+02 -.501E+01 -.733E+03 -.151E+02 0.501E+01 0.733E+03 0.520E-02 0.415E-03 0.377E+00 0.369E-03 -.102E-03 -.614E-02
0.102E+02 0.973E+01 -.763E+03 -.102E+02 -.972E+01 0.763E+03 0.343E-01 -.133E-01 0.388E+00 0.454E-03 -.416E-03 -.609E-02
0.274E+01 -.325E+01 -.762E+03 -.277E+01 0.321E+01 0.762E+03 0.264E-01 0.378E-01 0.420E+00 -.429E-04 0.274E-03 -.599E-02
0.263E+01 0.137E+02 -.777E+03 -.261E+01 -.137E+02 0.777E+03 -.224E-01 0.489E-02 0.371E+00 -.275E-03 0.125E-03 -.629E-02
-.404E+01 -.569E+01 -.779E+03 0.403E+01 0.567E+01 0.778E+03 0.119E-01 0.100E-01 0.397E+00 -.202E-03 0.509E-03 -.623E-02
0.284E+01 0.605E+01 -.779E+03 -.284E+01 -.607E+01 0.779E+03 -.226E-03 0.155E-01 0.392E+00 0.247E-03 -.107E-03 -.634E-02
0.705E+01 -.627E+01 -.772E+03 -.704E+01 0.633E+01 0.772E+03 -.188E-01 -.593E-01 0.395E+00 -.131E-03 0.376E-03 -.615E-02
-.159E+02 -.689E+01 -.747E+03 0.159E+02 0.685E+01 0.747E+03 -.166E-01 0.302E-01 0.429E+00 -.389E-03 0.253E-03 -.596E-02
-.865E+01 0.141E+02 -.742E+03 0.875E+01 -.141E+02 0.742E+03 -.983E-01 0.654E-02 0.478E+00 -.441E-03 -.135E-03 -.604E-02
-.247E+01 -.789E+01 -.722E+03 0.244E+01 0.790E+01 0.722E+03 0.236E-01 -.138E-01 0.296E+00 0.637E-04 -.822E-04 -.617E-02
-.958E+01 0.557E+01 -.771E+03 0.954E+01 -.562E+01 0.771E+03 0.242E-01 0.569E-01 0.382E+00 -.206E-03 -.237E-03 -.586E-02
-.669E+01 -.159E+02 -.756E+03 0.669E+01 0.159E+02 0.756E+03 -.423E-03 -.701E-01 0.430E+00 0.966E-04 0.153E-03 -.618E-02
-.173E+01 -.190E+01 -.784E+03 0.170E+01 0.191E+01 0.784E+03 0.224E-01 -.921E-02 0.388E+00 0.274E-03 -.301E-03 -.606E-02
0.394E+01 -.197E+02 -.775E+03 -.394E+01 0.196E+02 0.775E+03 -.208E-02 0.129E+00 0.175E+00 0.237E-03 0.487E-04 -.611E-02
-.360E+01 0.587E+01 -.782E+03 0.361E+01 -.586E+01 0.781E+03 -.173E-01 -.122E-01 0.376E+00 -.245E-03 -.525E-04 -.600E-02
0.105E+02 0.599E+02 -.243E+04 -.103E+02 -.603E+02 0.243E+04 -.212E+00 0.397E+00 0.102E+01 0.108E-04 -.959E-04 -.204E-02
0.268E+02 0.591E+02 -.260E+04 -.268E+02 -.592E+02 0.260E+04 -.357E-01 0.115E+00 0.100E+01 0.718E-04 0.141E-04 -.212E-02
0.693E+02 0.571E+02 -.250E+04 -.697E+02 -.580E+02 0.250E+04 0.462E+00 0.872E+00 0.220E+01 0.274E-03 -.169E-03 -.194E-02
-.102E+02 0.662E+02 -.258E+04 0.102E+02 -.663E+02 0.258E+04 -.175E-01 0.281E-01 0.836E+00 -.120E-03 0.232E-04 -.193E-02
0.243E+02 -.822E+02 -.245E+04 -.239E+02 0.830E+02 0.245E+04 -.407E+00 -.835E+00 0.239E+01 0.194E-03 -.331E-04 -.184E-02
0.131E+02 -.256E+02 -.262E+04 -.132E+02 0.257E+02 0.262E+04 0.604E-01 -.957E-01 0.914E+00 -.334E-05 0.151E-03 -.180E-02
0.536E+02 -.260E+02 -.257E+04 -.540E+02 0.262E+02 0.256E+04 0.391E+00 -.238E+00 0.124E+01 0.705E-04 0.134E-03 -.181E-02
0.890E+01 0.714E+01 -.264E+04 -.893E+01 -.709E+01 0.264E+04 0.203E-01 -.412E-01 0.989E+00 -.476E-04 0.229E-03 -.199E-02
0.114E+02 0.157E+02 -.264E+04 -.114E+02 -.158E+02 0.263E+04 0.425E-01 0.108E+00 0.996E+00 0.155E-03 -.205E-03 -.194E-02
-.263E+01 0.125E+02 -.261E+04 0.250E+01 -.125E+02 0.261E+04 0.120E+00 0.194E-01 0.100E+01 -.163E-04 -.949E-04 -.166E-02
-.284E+02 0.179E+02 -.263E+04 0.284E+02 -.179E+02 0.262E+04 0.274E-01 0.146E-01 0.957E+00 -.108E-03 -.154E-03 -.178E-02
-.786E+02 0.237E+02 -.252E+04 0.786E+02 -.237E+02 0.252E+04 0.556E-02 0.419E-01 0.369E+00 -.264E-03 -.464E-04 -.176E-02
-.155E+02 -.261E+02 -.263E+04 0.155E+02 0.261E+02 0.262E+04 -.715E-02 -.241E-01 0.101E+01 -.617E-04 0.723E-04 -.210E-02
-.473E+02 -.800E+02 -.247E+04 0.476E+02 0.799E+02 0.247E+04 -.300E+00 0.939E-01 0.502E+00 -.695E-04 0.411E-04 -.201E-02
-.603E+01 -.561E+02 -.261E+04 0.612E+01 0.563E+02 0.261E+04 -.935E-01 -.146E+00 0.102E+01 0.113E-03 -.223E-04 -.193E-02
-.384E+02 -.281E+02 -.261E+04 0.384E+02 0.282E+02 0.260E+04 -.271E-01 -.402E-01 0.971E+00 -.199E-03 0.159E-03 -.180E-02
-.130E+02 0.232E+02 -.214E+03 0.125E+02 -.233E+02 0.207E+03 0.803E+00 -.103E+01 0.715E+01 -.886E-05 -.470E-06 0.182E-03
-.521E+02 -.541E+01 -.240E+03 0.558E+02 0.456E+01 0.234E+03 -.334E+01 0.687E+00 0.581E+01 -.479E-05 -.684E-05 0.168E-03
-.260E+02 0.360E+02 -.319E+03 0.321E+02 -.396E+02 0.322E+03 -.619E+01 0.365E+01 -.344E+01 0.295E-04 -.170E-04 0.196E-03
0.242E+02 -.893E+02 -.337E+03 -.247E+02 0.968E+02 0.340E+03 0.389E+00 -.751E+01 -.339E+01 0.110E-04 0.142E-04 0.196E-03
-.538E+02 -.202E+03 -.167E+04 0.302E+02 0.226E+03 0.167E+04 0.233E+02 -.233E+02 -.429E+00 -.638E-06 -.242E-04 0.110E-02
0.169E+03 -.332E+01 -.181E+04 -.197E+03 -.164E+02 0.179E+04 0.283E+02 0.199E+02 0.268E+02 0.867E-04 -.694E-04 0.117E-02
-.184E+03 0.254E+03 -.168E+04 0.204E+03 -.286E+03 0.170E+04 -.207E+02 0.322E+02 -.234E+02 -.397E-04 -.891E-05 0.107E-02
0.259E+03 0.538E+02 -.169E+04 -.305E+03 -.596E+02 0.170E+04 0.471E+02 0.541E+01 -.118E+02 -.417E-05 -.344E-04 0.113E-02
-.181E+03 -.854E+02 -.177E+04 0.184E+03 0.939E+02 0.179E+04 -.410E+01 -.786E+01 -.173E+02 -.336E-05 -.213E-04 0.109E-02
-----------------------------------------------------------------------------------------------
-.655E+02 -.223E+02 0.195E+02 0.171E-12 0.199E-12 0.682E-11 0.655E+02 0.223E+02 -.193E+02 0.683E-04 -.171E-03 -.248E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00129 6.36579 0.02020 0.000779 -0.002171 -0.004619
9.61830 8.76673 0.01699 -0.000358 0.000328 0.000960
8.23192 6.36673 0.02045 0.000715 -0.001554 -0.008537
6.84407 8.76695 0.02795 0.002876 -0.000950 -0.003472
12.38627 3.96446 0.02108 0.002401 -0.000821 -0.002668
11.00318 1.56234 0.03111 0.001065 0.000536 -0.002266
9.61737 3.96450 0.02318 0.000396 -0.000831 -0.007572
2.68781 1.56512 0.01939 0.000988 -0.002179 -0.009528
15.15978 8.76639 0.03316 0.003629 -0.000276 0.001371
13.77164 6.36752 0.01735 0.003358 -0.001679 -0.001167
12.38668 8.76619 0.02403 0.002519 0.000362 0.003284
5.45868 6.36636 0.01739 0.003661 -0.000845 -0.004145
8.23043 1.56275 0.02709 0.001909 0.001733 -0.002746
6.84636 3.96386 0.02137 0.001955 0.000694 -0.004094
5.45955 1.56311 0.02494 0.000711 -0.001980 -0.009175
4.07281 3.96412 0.01553 0.001236 0.001039 -0.008475
12.38698 7.16062 2.31740 0.000619 -0.001837 -0.005732
11.00230 4.75693 2.31790 -0.004251 0.000210 0.000349
9.61705 7.16402 2.31484 -0.002766 -0.001374 -0.005074
13.77309 4.75973 2.30699 0.003673 -0.001606 -0.002719
11.00245 9.56043 2.32368 -0.000897 0.000997 -0.004742
4.07471 2.36001 2.31573 -0.006052 -0.001141 -0.014394
8.23354 9.56495 2.31475 -0.003591 -0.010716 0.006437
12.39157 2.35624 2.32150 -0.000971 0.000367 -0.004801
8.23086 4.76026 2.31399 -0.004577 0.004235 0.003424
6.84277 7.16076 2.31651 0.002774 -0.003373 0.006461
5.45789 4.75879 2.30772 0.002525 0.003319 -0.002564
15.16012 7.15834 2.31883 0.004563 -0.000384 0.000933
9.61877 2.35475 2.32217 0.000968 0.003938 0.002238
13.77279 9.55989 2.32711 0.002743 -0.001088 -0.000374
6.84471 2.35824 2.32119 -0.001677 0.000201 -0.011030
16.54653 9.55300 2.33676 0.002763 -0.002895 -0.001819
5.45991 3.15082 4.57001 0.000754 -0.001202 -0.022282
4.06855 5.55152 4.55515 0.001733 0.000258 0.003001
2.68103 3.15088 4.57014 -0.009137 -0.001155 -0.012009
12.38261 5.54957 4.56754 -0.003625 -0.000044 -0.011057
6.84578 0.75545 4.58582 0.002234 0.001475 -0.010473
11.00103 7.95544 4.58019 0.002623 -0.002438 -0.010761
4.07145 0.75681 4.58049 -0.003906 -0.007055 -0.008897
13.77264 7.96026 4.57763 -0.000792 -0.000502 -0.003664
9.61842 5.55236 4.56917 -0.012359 -0.002935 0.011626
8.23941 3.15049 4.57225 -0.004181 0.003365 -0.000052
6.84388 5.55425 4.56239 -0.006327 -0.004231 0.013955
11.00156 3.14643 4.58129 -0.012935 0.011709 0.002386
8.22992 7.96534 4.56751 0.000667 -0.024707 0.014734
1.29825 0.75230 4.58587 -0.003927 -0.005390 -0.010389
5.45827 7.94524 4.59748 -0.001024 -0.010312 0.009862
9.61763 0.75052 4.59107 -0.000103 0.000383 -0.008824
6.85029 3.93403 6.84760 -0.001873 -0.020428 0.001819
5.45563 1.54307 6.88249 0.003753 -0.002850 -0.019275
4.05108 3.93108 6.83398 0.006616 -0.018455 -0.023308
8.22937 1.54625 6.88925 -0.000583 0.001728 -0.000352
5.45185 6.33902 6.86424 -0.004558 -0.019076 0.031254
15.15198 8.75197 6.89251 -0.001881 0.000146 -0.012597
13.75120 6.35595 6.84076 -0.009149 -0.005839 -0.010558
12.38254 8.75357 6.88515 -0.005873 0.004096 -0.015916
2.67796 1.54217 6.88253 -0.001131 -0.007152 -0.020806
12.37556 3.94724 6.87562 -0.009190 -0.002154 -0.016139
10.99636 1.54742 6.89137 -0.004053 0.004498 -0.022994
9.61667 3.94750 6.88536 -0.027178 0.005370 0.075425
9.61366 8.75250 6.87856 -0.003988 -0.013999 -0.012994
8.24040 6.35709 6.84562 0.003912 0.006506 -0.029701
6.84616 8.75260 6.88474 -0.002753 -0.017214 -0.011527
10.99886 6.35182 6.87652 -0.014989 -0.009427 -0.009047
8.41821 3.44632 9.61025 0.330439 -1.077869 0.489837
8.20741 5.28788 8.87130 0.354444 -0.166321 0.381549
5.52292 4.88436 9.62054 -0.092694 0.063335 0.102623
4.71940 6.20204 9.59911 -0.133034 0.001274 0.086475
7.68103 5.42244 9.72383 -0.341322 0.539685 0.153306
4.74734 5.31694 9.18815 0.145466 0.197163 0.071939
8.54649 3.28198 10.59718 -0.474617 0.368267 -1.077000
6.35406 4.43499 11.43323 0.691058 -0.413388 -0.074874
7.78994 4.62056 11.17556 -0.380203 0.644626 0.101960
-----------------------------------------------------------------------------------
total drift: -0.000349 -0.000121 -0.004541
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7680663114 eV
energy without entropy= -454.7671337249 energy(sigma->0) = -454.76775545
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.197 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.837
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.274 7.197 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.836
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.836
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.837
44 0.365 0.273 7.199 7.838
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.831
48 0.365 0.273 7.198 7.836
49 0.375 0.216 7.215 7.807
50 0.375 0.214 7.204 7.792
51 0.368 0.213 7.211 7.791
52 0.376 0.216 7.202 7.793
53 0.360 0.216 7.202 7.779
54 0.374 0.212 7.207 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.214 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.377 0.219 7.205 7.801
61 0.376 0.215 7.202 7.792
62 0.380 0.222 7.213 7.815
63 0.374 0.212 7.205 7.791
64 0.375 0.215 7.202 7.793
65 1.127 0.613 0.340 2.080
66 1.114 0.651 0.322 2.087
67 1.147 0.642 0.345 2.134
68 1.175 0.625 0.351 2.151
69 0.150 0.636 0.000 0.786
70 0.148 0.639 0.000 0.786
71 0.152 0.628 0.000 0.780
72 0.154 0.625 0.000 0.779
73 0.523 0.667 0.097 1.287
--------------------------------------------------
tot 29.37 21.33 462.29 512.99
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): 6090.562
User time (sec): 4862.078
System time (sec): 1228.484
Elapsed time (sec): 6093.243
Maximum memory used (kb): 212692.
Average memory used (kb): N/A
Minor page faults: 211062
Major page faults: 8
Voluntary context switches: 3384