iterations/neb1_max2_image05_iter15_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 2024.09.27 21:12:41
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 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 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80
21 2.81
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 8 2.77 12 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 4 2.77 2 2.77 6 2.77 15 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 12 2.77 4 2.77 10 2.77 11 2.77 28 2.80 30 2.80
32 2.80
10 0.910 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 3 2.77 16 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 21 2.77 38 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 2.75 41 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
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 2.78
18 2.78 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 17 2.77 27 2.77 24 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 38 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 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 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 29 2.77 20 2.77 18 2.77 46 2.78
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 31 2.77 42 2.77 26 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 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 31 2.77 20 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 2.80 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 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 30 2.77 22 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 39 2.77 37 2.77 43 2.77 34 2.78 27 2.78 51 2.78
49 2.78 35 2.78 42 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 33 2.78 43 2.78
40 2.78 51 2.80 55 2.80 53 2.81
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 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 2.75 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 55 2.77 44 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- 19 2.77 21 2.77 17 2.77 45 2.77 40 2.77 41 2.77 37 2.77 36 2.77
39 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 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 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 19 2.77 38 2.77 44 2.78 43 2.78
62 2.78 45 2.79 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 34 2.78 41 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.829 0.328 0.158- 42 2.76 46 2.76 29 2.76 35 2.76 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 43 2.78
62 2.79 41 2.79 61 2.81 63 2.81
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.78 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 2.80 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.76 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- 66 2.74 52 2.76 60 2.77 50 2.77 42 2.78 33 2.78 53 2.78 62 2.80
51 2.80 43 2.80
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.409 0.235- 57 2.75 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 2.78 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 55 2.79 63 2.79 62 2.79 43 2.80
34 2.81
54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 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 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.75 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 57 2.77 60 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 64 2.77 52 2.77 62 2.78 44 2.80 42 2.81
41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.662 0.236- 66 2.27 64 2.76 61 2.76 63 2.77 41 2.78 60 2.78 45 2.79 53 2.79
43 2.79 49 2.80
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 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.577 0.362 0.331- 71 0.97 66 1.99 73 2.04
66 0.460 0.551 0.304- 69 1.00 65 1.99 62 2.27 49 2.74
67 0.243 0.508 0.331- 70 0.97 68 1.54
68 0.104 0.646 0.330- 70 0.97 67 1.54
69 0.420 0.563 0.336- 66 1.00
70 0.152 0.555 0.316- 68 0.97 67 0.97
71 0.605 0.342 0.363- 65 0.97
72 0.338 0.466 0.392-
73 0.460 0.478 0.386- 65 2.04
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)
0.660723320 0.663014660 0.000713870
0.410957690 0.913064510 0.000577880
0.410910380 0.663111250 0.000771880
0.160742100 0.913075250 0.001013730
0.910667640 0.412902190 0.000736530
0.911046700 0.162707620 0.001081800
0.660965110 0.412919020 0.000849790
0.160908280 0.162959570 0.000670720
0.910797240 0.913029730 0.001173460
0.910496890 0.663201790 0.000615310
0.660677500 0.913003610 0.000820250
0.160770110 0.663089450 0.000650930
0.660948140 0.162748320 0.000951390
0.411093050 0.412825150 0.000770370
0.410998920 0.162794500 0.000868330
0.160877510 0.412854370 0.000553670
0.744308540 0.745789750 0.079788840
0.744604870 0.495424650 0.079840020
0.494357270 0.746118730 0.079715230
0.994326260 0.495706970 0.079393710
0.494498480 0.995696200 0.079993500
0.244615500 0.245749450 0.079726560
0.244556030 0.996139500 0.079709520
0.994911850 0.245295660 0.079901750
0.494520220 0.495737490 0.079696370
0.244248260 0.745751360 0.079787600
0.244458590 0.495550690 0.079454190
0.994572950 0.745524750 0.079856440
0.744948180 0.245176510 0.079964730
0.744366650 0.995642450 0.080126780
0.494571080 0.245574040 0.079930750
0.994942360 0.994877430 0.080480470
0.328414390 0.328037910 0.157333810
0.077821850 0.578059350 0.156771260
0.077630230 0.328042700 0.157256680
0.827829050 0.577934820 0.157247250
0.578131610 0.078599380 0.157879730
0.577942710 0.828504640 0.157697020
0.327773710 0.078806050 0.157684680
0.827678920 0.829050330 0.157588860
0.578529260 0.578164270 0.157279280
0.579214430 0.328002460 0.157407690
0.327992950 0.578375280 0.157016950
0.828541670 0.327508060 0.157723250
0.327342280 0.829797700 0.157191770
0.077882840 0.078261880 0.157901270
0.078564070 0.827414220 0.158324390
0.828435860 0.078053170 0.158077280
0.413019900 0.409562670 0.235710950
0.411688380 0.160465630 0.236942760
0.160483700 0.409260980 0.235186210
0.661816550 0.160831520 0.237189060
0.161626650 0.660089050 0.236342410
0.910878830 0.911398650 0.237312380
0.909339200 0.661838540 0.235463560
0.661060770 0.911529550 0.237042990
0.161168060 0.160527800 0.236934590
0.910705350 0.411006280 0.236712810
0.911325810 0.160989410 0.237305270
0.662049190 0.410977010 0.236983280
0.411312620 0.911626790 0.236844340
0.412142270 0.662259110 0.235525600
0.161578310 0.911653030 0.237092020
0.661311260 0.661522220 0.236780640
0.577296120 0.361888270 0.331194390
0.460375970 0.551193280 0.304261970
0.243368720 0.508124770 0.330924180
0.103575640 0.646443230 0.330370520
0.419613540 0.562807450 0.335928330
0.152063140 0.555309990 0.316281610
0.604531040 0.341796370 0.363246910
0.337514240 0.465612540 0.392007470
0.460205380 0.477936400 0.385629570
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)
0.66072332 0.66301466 0.00071387
0.41095769 0.91306451 0.00057788
0.41091038 0.66311125 0.00077188
0.16074210 0.91307525 0.00101373
0.91066764 0.41290219 0.00073653
0.91104670 0.16270762 0.00108180
0.66096511 0.41291902 0.00084979
0.16090828 0.16295957 0.00067072
0.91079724 0.91302973 0.00117346
0.91049689 0.66320179 0.00061531
0.66067750 0.91300361 0.00082025
0.16077011 0.66308945 0.00065093
0.66094814 0.16274832 0.00095139
0.41109305 0.41282515 0.00077037
0.41099892 0.16279450 0.00086833
0.16087751 0.41285437 0.00055367
0.74430854 0.74578975 0.07978884
0.74460487 0.49542465 0.07984002
0.49435727 0.74611873 0.07971523
0.99432626 0.49570697 0.07939371
0.49449848 0.99569620 0.07999350
0.24461550 0.24574945 0.07972656
0.24455603 0.99613950 0.07970952
0.99491185 0.24529566 0.07990175
0.49452022 0.49573749 0.07969637
0.24424826 0.74575136 0.07978760
0.24445859 0.49555069 0.07945419
0.99457295 0.74552475 0.07985644
0.74494818 0.24517651 0.07996473
0.74436665 0.99564245 0.08012678
0.49457108 0.24557404 0.07993075
0.99494236 0.99487743 0.08048047
0.32841439 0.32803791 0.15733381
0.07782185 0.57805935 0.15677126
0.07763023 0.32804270 0.15725668
0.82782905 0.57793482 0.15724725
0.57813161 0.07859938 0.15787973
0.57794271 0.82850464 0.15769702
0.32777371 0.07880605 0.15768468
0.82767892 0.82905033 0.15758886
0.57852926 0.57816427 0.15727928
0.57921443 0.32800246 0.15740769
0.32799295 0.57837528 0.15701695
0.82854167 0.32750806 0.15772325
0.32734228 0.82979770 0.15719177
0.07788284 0.07826188 0.15790127
0.07856407 0.82741422 0.15832439
0.82843586 0.07805317 0.15807728
0.41301990 0.40956267 0.23571095
0.41168838 0.16046563 0.23694276
0.16048370 0.40926098 0.23518621
0.66181655 0.16083152 0.23718906
0.16162665 0.66008905 0.23634241
0.91087883 0.91139865 0.23731238
0.90933920 0.66183854 0.23546356
0.66106077 0.91152955 0.23704299
0.16116806 0.16052780 0.23693459
0.91070535 0.41100628 0.23671281
0.91132581 0.16098941 0.23730527
0.66204919 0.41097701 0.23698328
0.41131262 0.91162679 0.23684434
0.41214227 0.66225911 0.23552560
0.16157831 0.91165303 0.23709202
0.66131126 0.66152222 0.23678064
0.57729612 0.36188827 0.33119439
0.46037597 0.55119328 0.30426197
0.24336872 0.50812477 0.33092418
0.10357564 0.64644323 0.33037052
0.41961354 0.56280745 0.33592833
0.15206314 0.55530999 0.31628161
0.60453104 0.34179637 0.36324691
0.33751424 0.46561254 0.39200747
0.46020538 0.47793640 0.38562957
position of ions in cartesian coordinates (Angst):
11.00076056 6.36595929 0.02073965
9.61777288 8.76682199 0.01678881
8.23164521 6.36688670 0.02242498
6.84371749 8.76692511 0.02945130
12.38538222 3.96449534 0.02139797
11.00264398 1.56224311 0.03142890
9.61704883 3.96465694 0.02468845
2.68733189 1.56466222 0.01948603
15.15925060 8.76648805 0.03409184
13.77101220 6.36775603 0.01787624
12.38605355 8.76623726 0.02383024
5.45824450 6.36667739 0.01891109
8.23005217 1.56263389 0.02764017
6.84622222 3.96375564 0.02238111
5.45914645 1.56307729 0.02522708
4.07226982 3.96403620 0.01608545
12.38632093 7.16072732 2.31805828
11.00172014 4.75683774 2.31954518
9.61696017 7.16388603 2.31591973
13.77192095 4.75954844 2.30657880
11.00204573 9.56021316 2.32400415
4.07432684 2.35957225 2.31624890
8.23341649 9.56446952 2.31575384
12.39027100 2.35521517 2.32133859
8.23079114 4.75984148 2.31537180
6.84199038 7.16035872 2.31802226
5.45734763 4.75804791 2.30833589
15.15950810 7.15818291 2.32002222
9.61828858 2.35407115 2.32316831
13.77201089 9.55969708 2.32787625
6.84458669 2.35788805 2.32218111
16.54587758 9.55235171 2.33815180
5.45955854 3.14966788 4.57092673
4.06724551 5.55025780 4.55458329
2.67916649 3.14971388 4.56868591
12.38180912 5.54906212 4.56841195
6.84539832 0.75467480 4.58678702
11.00036558 7.95491733 4.58147885
4.07085128 0.75665915 4.58112035
13.77219067 7.96015680 4.57833654
9.61911952 5.55126520 4.56934250
8.23995669 3.14932751 4.57307312
6.84261852 5.55329122 4.56172118
11.00148189 3.14458051 4.58224090
8.22915198 7.96733270 4.56680012
1.29731991 0.75143428 4.58741281
5.45776043 7.94444763 4.59970546
9.61746833 0.74943034 4.59252632
6.84949962 3.93243082 6.84797172
5.45388045 1.54071656 6.88375877
4.04798392 3.92953414 6.83272675
8.22905446 1.54422967 6.89091438
5.45110831 6.33786894 6.86631715
15.15111337 8.75082718 6.89449712
13.75061990 6.35466673 6.84078444
12.38213145 8.75208402 6.88667069
2.67673165 1.54131349 6.88352141
12.37529043 3.94629170 6.87707817
10.99621363 1.54574566 6.89429056
9.61830248 3.94601066 6.88493597
9.61373803 8.75301767 6.88089943
8.24057925 6.35870485 6.84258685
6.84510446 8.75326961 6.88809513
10.99900572 6.35162958 6.87904879
8.40653284 3.47468334 9.62199599
8.15965364 5.29230226 8.83954422
5.51496813 4.87877840 9.61414574
4.73185772 6.20684811 9.59806058
7.77210726 5.40381613 9.75952837
4.76424126 5.33182900 9.18874376
8.59710522 3.28177024 10.55319902
6.32308560 4.47059568 11.38876267
7.75166655 4.58892367 11.20346929
--------------------------------------------------------------------------------------------------------
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 4613 (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) : 0.4227270E+04 (-0.2539076E+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] -14340.245231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006176 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850304
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404409.16638130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00503274
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00110396
eigenvalues EBANDS = 2471.23239620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.26956639 eV
energy without entropy = 4227.27067034 energy(sigma->0) = 4227.26993437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4332026E+04 (-0.3931949E+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] -14340.245231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006176 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850304
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404409.16638130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00503274
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00107430
eigenvalues EBANDS = -1860.79367812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.75647828 eV
energy without entropy = -104.75540398 energy(sigma->0) = -104.75612018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3215110E+03 (-0.3012788E+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] -14340.245231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006176 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850304
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404409.16638130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00503274
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00603574
eigenvalues EBANDS = -2182.31176957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.26745969 eV
energy without entropy = -426.27349543 energy(sigma->0) = -426.26947160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.8491929E+01 (-0.8386037E+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] -14340.245231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006176 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850304
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404409.16638130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00503274
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00929988
eigenvalues EBANDS = -2190.80696295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.75938892 eV
energy without entropy = -434.76868881 energy(sigma->0) = -434.76248888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.2850080E+00 (-0.2842772E+00)
number of electron 674.0000010 magnetization 69.7805825
augmentation part 188.7127574 magnetization 54.6743074
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14340.245231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99399E+01 rms(broyden)= 0.99395E+01
rms(prec ) = 0.10008E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850304
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404409.16638130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00503274
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00936058
eigenvalues EBANDS = -2191.09203166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04439694 eV
energy without entropy = -435.05375752 energy(sigma->0) = -435.04751714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9696
total energy-change (2. order) : 0.5750715E+02 (-0.1155327E+02)
number of electron 674.0000010 magnetization 66.5510824
augmentation part 198.5659995 magnetization 47.9655983
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.162148 electrons x Angstroem
Tr[quadrupol] -14330.899876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000769 eV
added-field ion interaction 1.381293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68088E+01 rms(broyden)= 0.68087E+01
rms(prec ) = 0.70299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0527
1.0527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.03285114
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403676.77858553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.67411231
PAW double counting = 52058.15653095 -50349.33970273
entropy T*S EENTRO = 0.00163437
eigenvalues EBANDS = -2785.97328062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.53724416 eV
energy without entropy = -377.53887853 energy(sigma->0) = -377.53778895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10119
total energy-change (2. order) :-0.1551819E+03 (-0.1902531E+02)
number of electron 674.0000010 magnetization 63.8144271
augmentation part 193.2400563 magnetization 51.6575011
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.487112 electrons x Angstroem
Tr[quadrupol] -14351.364197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.180967 eV
added-field ion interaction -43.448864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96461E+01 rms(broyden)= 0.96459E+01
rms(prec ) = 0.11299E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8523
1.3792 0.3254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.02249665
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404451.69994256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.70265592
PAW double counting = 57067.04965592 -55403.12164856
entropy T*S EENTRO = -0.01789880
eigenvalues EBANDS = -2062.34367829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -532.71916378 eV
energy without entropy = -532.70126498 energy(sigma->0) = -532.71319751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) : 0.6939560E+02 (-0.8780487E+01)
number of electron 674.0000010 magnetization 62.3747084
augmentation part 199.1209253 magnetization 49.2698536
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.521565 electrons x Angstroem
Tr[quadrupol] -14346.017193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.186015 eV
added-field ion interaction 74.144464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71717E+01 rms(broyden)= 0.71712E+01
rms(prec ) = 0.90468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7810
1.6388 0.4736 0.2305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.61077628
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403956.43084482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.71358746
PAW double counting = 60047.46139966 -58416.84621137
entropy T*S EENTRO = -0.00689388
eigenvalues EBANDS = -2576.51457218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.32356291 eV
energy without entropy = -463.31666903 energy(sigma->0) = -463.32126495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10180
total energy-change (2. order) : 0.2712045E+02 (-0.4327339E+01)
number of electron 674.0000010 magnetization 60.2528049
augmentation part 200.7508781 magnetization 49.8384384
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.894882 electrons x Angstroem
Tr[quadrupol] -14333.937322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.105044 eV
added-field ion interaction -50.063755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62950E+01 rms(broyden)= 0.62946E+01
rms(prec ) = 0.87683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7891
2.0010 0.7222 0.3034 0.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.48352752
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403736.37333889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.06251580
PAW double counting = 61004.55120496 -59384.17703809
entropy T*S EENTRO = 0.00538666
eigenvalues EBANDS = -2636.44457159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.20311768 eV
energy without entropy = -436.20850434 energy(sigma->0) = -436.20491323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10425
total energy-change (2. order) : 0.3692764E+02 (-0.4487482E+01)
number of electron 674.0000010 magnetization 58.0233760
augmentation part 201.1183375 magnetization 40.3501741
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.202493 electrons x Angstroem
Tr[quadrupol] -14347.071407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042303 eV
added-field ion interaction 38.946082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45705E+01 rms(broyden)= 0.45701E+01
rms(prec ) = 0.55161E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7509
2.2353 0.7982 0.3487 0.2636 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.55610595
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403972.03666390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.00130654
PAW double counting = 61842.91069973 -60229.09155052
entropy T*S EENTRO = 0.00456573
eigenvalues EBANDS = -2446.30913605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.27547658 eV
energy without entropy = -399.28004230 energy(sigma->0) = -399.27699848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9595
total energy-change (2. order) : 0.2135739E+02 (-0.7919550E+00)
number of electron 674.0000010 magnetization 56.9981085
augmentation part 200.9231497 magnetization 41.7910636
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.219944 electrons x Angstroem
Tr[quadrupol] -14346.468465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001415 eV
added-field ion interaction 3.186104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28569E+01 rms(broyden)= 0.28568E+01
rms(prec ) = 0.32539E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7097
1.9380 0.8208 0.8208 0.2833 0.2833 0.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.83701571
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404038.22674801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.90458042
PAW double counting = 62447.31959303 -60836.93114441
entropy T*S EENTRO = 0.01296137
eigenvalues EBANDS = -2320.52353916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.91808510 eV
energy without entropy = -377.93104647 energy(sigma->0) = -377.92240556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10139
total energy-change (2. order) : 0.2997454E+01 (-0.5417525E+00)
number of electron 674.0000010 magnetization 55.9448590
augmentation part 201.0716793 magnetization 40.2139969
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.212873 electrons x Angstroem
Tr[quadrupol] -14344.373433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001326 eV
added-field ion interaction 4.353943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21710E+01 rms(broyden)= 0.21709E+01
rms(prec ) = 0.26024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6743
1.8835 0.8837 0.8837 0.4238 0.2668 0.2668 0.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.00494481
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403988.55288114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.24573853
PAW double counting = 61810.75539038 -60191.35244630
entropy T*S EENTRO = -0.00611954
eigenvalues EBANDS = -2378.70445425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.92063155 eV
energy without entropy = -374.91451201 energy(sigma->0) = -374.91859170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) :-0.1648464E+00 (-0.2471583E+00)
number of electron 674.0000010 magnetization 54.5883232
augmentation part 200.8797576 magnetization 38.5942196
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.031001 electrons x Angstroem
Tr[quadrupol] -14343.404189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 0.541571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14129E+01 rms(broyden)= 0.14128E+01
rms(prec ) = 0.15073E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6645
1.9786 0.9146 0.9146 0.6424 0.2757 0.2757 0.1116 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19387001
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403980.76507200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.88519775
PAW double counting = 61785.93077957 -60165.18680798
entropy T*S EENTRO = -0.00082081
eigenvalues EBANDS = -2381.83182042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.08547793 eV
energy without entropy = -375.08465711 energy(sigma->0) = -375.08520432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10227
total energy-change (2. order) :-0.2508094E+01 (-0.1163181E+00)
number of electron 674.0000010 magnetization 53.0199933
augmentation part 200.8764129 magnetization 36.7563836
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.207006 electrons x Angstroem
Tr[quadrupol] -14343.223500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001254 eV
added-field ion interaction -2.381056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12127E+01 rms(broyden)= 0.12126E+01
rms(prec ) = 0.13625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6371
2.0126 0.9529 0.9529 0.6189 0.1117 0.3017 0.3017 0.2407 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.27001743
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403987.29080548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.49828479
PAW double counting = 61958.97983270 -60339.52269159
entropy T*S EENTRO = -0.01314082
eigenvalues EBANDS = -2371.20426525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.59357228 eV
energy without entropy = -377.58043146 energy(sigma->0) = -377.58919200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10576
total energy-change (2. order) :-0.5006744E+01 (-0.1226445E+00)
number of electron 674.0000010 magnetization 50.5975305
augmentation part 200.7834665 magnetization 34.2769860
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.227350 electrons x Angstroem
Tr[quadrupol] -14343.486407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001512 eV
added-field ion interaction -3.293391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11568E+01 rms(broyden)= 0.11567E+01
rms(prec ) = 0.13444E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6856
2.0374 1.1058 1.1058 0.5811 0.5811 0.5786 0.2749 0.2749 0.1117 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.35742435
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404003.44298729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.44989884
PAW double counting = 62001.24311494 -60381.57643562
entropy T*S EENTRO = 0.00194384
eigenvalues EBANDS = -2356.32247117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60031617 eV
energy without entropy = -382.60226000 energy(sigma->0) = -382.60096411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11535
total energy-change (2. order) :-0.5638465E+01 (-0.2539106E+00)
number of electron 674.0000010 magnetization 47.5708500
augmentation part 200.4814677 magnetization 32.1956490
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.054752 electrons x Angstroem
Tr[quadrupol] -14344.261218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction -0.793134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10439E+01 rms(broyden)= 0.10438E+01
rms(prec ) = 0.11006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7389
2.1250 1.3896 1.3896 0.9942 0.5620 0.5620 0.1117 0.2776 0.2776 0.2346
0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.85910573
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404033.72261696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.11547058
PAW double counting = 61962.27161291 -60341.30247932
entropy T*S EENTRO = 0.00248218
eigenvalues EBANDS = -2332.15155183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.23878077 eV
energy without entropy = -388.24126295 energy(sigma->0) = -388.23960817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11116
total energy-change (2. order) :-0.5128248E+01 (-0.1506967E+00)
number of electron 674.0000010 magnetization 45.9682887
augmentation part 200.2789120 magnetization 31.1919589
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.080267 electrons x Angstroem
Tr[quadrupol] -14344.842995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction 1.162738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86859E+00 rms(broyden)= 0.86856E+00
rms(prec ) = 0.92739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7280
2.1653 1.4293 1.4293 1.0263 0.5256 0.5256 0.5344 0.1117 0.2754 0.2754
0.2358 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81487708
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404058.88921687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.84409535
PAW double counting = 61928.23218093 -60306.22173886
entropy T*S EENTRO = -0.00303630
eigenvalues EBANDS = -2311.83338655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.36702927 eV
energy without entropy = -393.36399297 energy(sigma->0) = -393.36601717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) :-0.1367140E+01 (-0.3930586E-01)
number of electron 674.0000010 magnetization 43.3513885
augmentation part 200.2309301 magnetization 28.9121812
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.047972 electrons x Angstroem
Tr[quadrupol] -14344.707097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction 0.551789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76401E+00 rms(broyden)= 0.76400E+00
rms(prec ) = 0.79630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7288
1.9677 1.9334 1.0886 1.0886 0.7067 0.7067 0.5994 0.1117 0.2757 0.2757
0.2934 0.2262 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20404919
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404059.80864607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.18216659
PAW double counting = 61885.30326327 -60262.67132589
entropy T*S EENTRO = -0.00176659
eigenvalues EBANDS = -2311.63110524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.73416879 eV
energy without entropy = -394.73240221 energy(sigma->0) = -394.73357993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11239
total energy-change (2. order) :-0.2842383E+01 (-0.7129932E-01)
number of electron 674.0000010 magnetization 41.4526540
augmentation part 200.2123218 magnetization 27.7916826
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.006627 electrons x Angstroem
Tr[quadrupol] -14344.548613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.036681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66495E+00 rms(broyden)= 0.66494E+00
rms(prec ) = 0.71171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7318
2.1824 2.1824 0.9593 0.9593 0.8303 0.8303 0.5341 0.4200 0.1117 0.2776
0.2776 0.2548 0.2028 0.2231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68900711
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404056.46179862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.46888646
PAW double counting = 61783.48381599 -60159.54952115
entropy T*S EENTRO = -0.00434984
eigenvalues EBANDS = -2316.89178747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.57655157 eV
energy without entropy = -397.57220173 energy(sigma->0) = -397.57510162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11045
total energy-change (2. order) :-0.2051820E+01 (-0.3939390E-01)
number of electron 674.0000010 magnetization 40.9639917
augmentation part 200.1986090 magnetization 28.0346372
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.020383 electrons x Angstroem
Tr[quadrupol] -14344.587368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.720976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61418E+00 rms(broyden)= 0.61417E+00
rms(prec ) = 0.65885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6976
2.1852 2.1852 0.9661 0.9661 0.8509 0.8509 0.4783 0.4311 0.1117 0.2801
0.2801 0.2634 0.2347 0.2058 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93133856
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404055.71250086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.02431366
PAW double counting = 61723.41261658 -60098.71422973
entropy T*S EENTRO = -0.01463765
eigenvalues EBANDS = -2318.24446816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.62837166 eV
energy without entropy = -399.61373401 energy(sigma->0) = -399.62349244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.4027497E+00 (-0.5148669E-02)
number of electron 674.0000010 magnetization 38.5410514
augmentation part 200.1919285 magnetization 25.8401574
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.025802 electrons x Angstroem
Tr[quadrupol] -14344.651983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -1.220609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59586E+00 rms(broyden)= 0.59586E+00
rms(prec ) = 0.63314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7531
2.2598 2.2598 1.1090 1.1090 0.9817 0.9817 0.5561 0.5561 0.5846 0.1117
0.2763 0.2763 0.3262 0.2435 0.2023 0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43169881
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404056.06208752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.69732616
PAW double counting = 61720.29254838 -60095.56355367
entropy T*S EENTRO = -0.01789288
eigenvalues EBANDS = -2317.49835660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.03112137 eV
energy without entropy = -400.01322849 energy(sigma->0) = -400.02515707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12222
total energy-change (2. order) :-0.1803640E+01 (-0.4094736E-01)
number of electron 674.0000010 magnetization 33.9760666
augmentation part 200.1770884 magnetization 22.3667643
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.012112 electrons x Angstroem
Tr[quadrupol] -14345.024521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.645265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55889E+00 rms(broyden)= 0.55889E+00
rms(prec ) = 0.57751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8136
3.1904 2.0673 1.4203 1.4203 0.9459 0.9459 0.6654 0.5971 0.5971 0.3872
0.1117 0.2767 0.2767 0.2762 0.2392 0.2016 0.2122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00705800
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404059.82022324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.25489533
PAW double counting = 61726.24917108 -60101.73000311
entropy T*S EENTRO = -0.02271391
eigenvalues EBANDS = -2314.46214164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.83476154 eV
energy without entropy = -401.81204763 energy(sigma->0) = -401.82719024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13925
total energy-change (2. order) :-0.3182600E+01 (-0.1179236E+00)
number of electron 674.0000010 magnetization 28.3465007
augmentation part 200.1331894 magnetization 18.4253681
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.004604 electrons x Angstroem
Tr[quadrupol] -14345.416726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.231543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50295E+00 rms(broyden)= 0.50294E+00
rms(prec ) = 0.52310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8899
4.6641 2.0862 1.5062 1.5062 0.9051 0.9051 0.7370 0.6508 0.6508 0.4959
0.1117 0.2764 0.2764 0.3335 0.2641 0.2366 0.2023 0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42078380
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404060.96572196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.71363498
PAW double counting = 61703.41330370 -60079.03588465
entropy T*S EENTRO = -0.01223854
eigenvalues EBANDS = -2314.24043452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.01736124 eV
energy without entropy = -405.00512270 energy(sigma->0) = -405.01328173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14429
total energy-change (2. order) :-0.3804153E+01 (-0.1522742E+00)
number of electron 674.0000010 magnetization 23.8773789
augmentation part 200.0410814 magnetization 16.0877520
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.027413 electrons x Angstroem
Tr[quadrupol] -14345.531676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.133204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59467E+00 rms(broyden)= 0.59466E+00
rms(prec ) = 0.64716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9709
6.5190 2.0773 1.5836 1.5836 0.9381 0.9381 0.6668 0.6668 0.6944 0.4706
0.4706 0.1117 0.2767 0.2767 0.3050 0.2447 0.2178 0.2017 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.51910099
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404051.06198157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.65029633
PAW double counting = 61629.93304352 -60005.44357549
entropy T*S EENTRO = -0.02324383
eigenvalues EBANDS = -2324.08434965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.82151375 eV
energy without entropy = -408.79826992 energy(sigma->0) = -408.81376581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13631
total energy-change (2. order) :-0.2037821E+01 (-0.7517899E-01)
number of electron 674.0000010 magnetization 21.5294590
augmentation part 200.0236595 magnetization 15.6981826
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.048861 electrons x Angstroem
Tr[quadrupol] -14345.561363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction -1.728294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58941E+00 rms(broyden)= 0.58940E+00
rms(prec ) = 0.63851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9706
7.1876 2.0620 1.6156 1.6156 0.9816 0.9816 0.6765 0.6765 0.6426 0.4739
0.4739 0.1117 0.2770 0.2770 0.3169 0.2505 0.2248 0.2016 0.2057 0.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.92396288
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404037.64463688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79882622
PAW double counting = 61580.53874710 -59956.25322293
entropy T*S EENTRO = -0.02912877
eigenvalues EBANDS = -2336.88307803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.85933447 eV
energy without entropy = -410.83020570 energy(sigma->0) = -410.84962488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11526
total energy-change (2. order) :-0.9483634E+00 (-0.1644941E-01)
number of electron 674.0000010 magnetization 22.2243348
augmentation part 200.0217748 magnetization 17.6090113
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.059350 electrons x Angstroem
Tr[quadrupol] -14345.532645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction -2.099282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58541E+00 rms(broyden)= 0.58540E+00
rms(prec ) = 0.62572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9398
7.0578 2.0814 1.5704 1.5704 0.9343 0.9343 0.4209 0.6530 0.6530 0.6784
0.5573 0.5573 0.1117 0.2767 0.2767 0.3206 0.2562 0.2343 0.2021 0.2095
0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.55294173
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404028.87780364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.81576517
PAW double counting = 61565.38326010 -59941.39964845
entropy T*S EENTRO = -0.02510908
eigenvalues EBANDS = -2344.94629962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.80769783 eV
energy without entropy = -411.78258875 energy(sigma->0) = -411.79932814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10197
total energy-change (2. order) :-0.1317312E+00 (-0.1693003E-02)
number of electron 674.0000010 magnetization 24.5448684
augmentation part 200.0270360 magnetization 19.4936950
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.053954 electrons x Angstroem
Tr[quadrupol] -14345.568035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction -1.747454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56469E+00 rms(broyden)= 0.56469E+00
rms(prec ) = 0.60243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9562
6.9459 2.0843 1.4630 1.5261 1.5261 0.9168 0.9168 0.7184 0.6262 0.6262
0.6299 0.6299 0.1117 0.3633 0.2765 0.2765 0.3155 0.2542 0.2373 0.2022
0.2101 0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.90478791
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404031.93638712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69960786
PAW double counting = 61567.79457814 -59943.69352482
entropy T*S EENTRO = -0.02830728
eigenvalues EBANDS = -2342.36937973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.93942908 eV
energy without entropy = -411.91112180 energy(sigma->0) = -411.92999332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11463
total energy-change (2. order) : 0.3488777E+00 (-0.7072947E-02)
number of electron 674.0000010 magnetization 26.5359514
augmentation part 200.0299074 magnetization 20.0612581
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.042765 electrons x Angstroem
Tr[quadrupol] -14345.678891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction -1.385076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51884E+00 rms(broyden)= 0.51883E+00
rms(prec ) = 0.54870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9771
6.8063 2.5983 2.0692 1.5057 1.5057 0.9430 0.9430 0.6511 0.6511 0.6716
0.6716 0.6785 0.4340 0.1117 0.2765 0.2765 0.3277 0.2740 0.2531 0.2339
0.2022 0.2096 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.26719768
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404040.20129840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.14679041
PAW double counting = 61583.12526098 -59958.93482632
entropy T*S EENTRO = -0.02727016
eigenvalues EBANDS = -2334.65560148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.59055134 eV
energy without entropy = -411.56328119 energy(sigma->0) = -411.58146129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10857
total energy-change (2. order) : 0.5980930E-01 (-0.3888664E-02)
number of electron 674.0000010 magnetization 31.9661360
augmentation part 200.0342711 magnetization 24.4151995
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.040371 electrons x Angstroem
Tr[quadrupol] -14345.741372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction -1.307542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49738E+00 rms(broyden)= 0.49738E+00
rms(prec ) = 0.52475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0536
6.5567 5.0550 2.0239 1.4784 1.4784 1.0583 1.0583 0.7430 0.7430 0.6722
0.6722 0.5852 0.5537 0.1117 0.3664 0.2766 0.2766 0.3084 0.2544 0.2363
0.2100 0.2022 0.1797 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.34473778
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404044.15266509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.31613026
PAW double counting = 61603.30929338 -59979.31188075
entropy T*S EENTRO = -0.01989551
eigenvalues EBANDS = -2330.70565807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.53074205 eV
energy without entropy = -411.51084654 energy(sigma->0) = -411.52411021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13240
total energy-change (2. order) : 0.2710068E+00 (-0.1576716E-01)
number of electron 674.0000010 magnetization 31.7227344
augmentation part 200.0392489 magnetization 22.1576202
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.038197 electrons x Angstroem
Tr[quadrupol] -14345.879252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction -1.123152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58417E+00 rms(broyden)= 0.58416E+00
rms(prec ) = 0.60059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0006
6.6509 4.5520 2.0275 1.4736 1.4736 1.0549 1.0549 0.7444 0.7444 0.6782
0.6782 0.5868 0.5634 0.1117 0.3647 0.2766 0.2766 0.3078 0.2543 0.2364
0.2099 0.2022 0.1795 0.1858 0.1264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.52913216
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404049.69542715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.97327312
PAW double counting = 61665.08424323 -60041.93266314
entropy T*S EENTRO = -0.00882079
eigenvalues EBANDS = -2324.89866860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25973522 eV
energy without entropy = -411.25091443 energy(sigma->0) = -411.25679495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) :-0.9177890E-01 (-0.3802437E-03)
number of electron 674.0000010 magnetization 21.9178263
augmentation part 200.0386491 magnetization 12.4178872
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.037734 electrons x Angstroem
Tr[quadrupol] -14345.870001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -1.109536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57748E+00 rms(broyden)= 0.57748E+00
rms(prec ) = 0.59404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0085
7.9509 2.0097 2.0097 2.0473 1.4995 1.4995 1.1071 1.1071 0.7902 0.7902
0.6739 0.6739 0.5700 0.5700 0.1117 0.3766 0.2765 0.2765 0.3207 0.2950
0.2534 0.2367 0.2100 0.2022 0.1789 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.54274961
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404049.22550554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.86736589
PAW double counting = 61662.35104069 -60039.16007174
entropy T*S EENTRO = -0.00882333
eigenvalues EBANDS = -2325.40746566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.35151412 eV
energy without entropy = -411.34269079 energy(sigma->0) = -411.34857301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16276
total energy-change (2. order) :-0.9724964E+00 (-0.4962111E-01)
number of electron 674.0000010 magnetization 11.8561997
augmentation part 200.0491378 magnetization 6.0972952
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.019391 electrons x Angstroem
Tr[quadrupol] -14345.233690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.628041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48007E+00 rms(broyden)= 0.48004E+00
rms(prec ) = 0.48885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2073
12.7108 2.3761 2.3761 2.1089 1.4980 1.4980 1.2444 1.2444 0.7499 0.7499
0.6849 0.6849 0.6274 0.6274 0.5422 0.1117 0.3596 0.2765 0.2765 0.3120
0.2701 0.2561 0.2361 0.2099 0.2022 0.1789 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.02427514
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -404012.71202404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.44790734
PAW double counting = 61559.46053362 -59936.13205871
entropy T*S EENTRO = -0.03109133
eigenvalues EBANDS = -2362.07074847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32401050 eV
energy without entropy = -412.29291917 energy(sigma->0) = -412.31364672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16709
total energy-change (2. order) : 0.3086569E+00 (-0.4176300E-01)
number of electron 674.0000010 magnetization 5.2175661
augmentation part 200.0969093 magnetization 3.4873285
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.016280 electrons x Angstroem
Tr[quadrupol] -14344.223585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.332978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48286E+00 rms(broyden)= 0.48283E+00
rms(prec ) = 0.49159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
15.8920 2.3512 2.3512 2.1456 1.5319 1.5319 1.2310 1.2310 0.7382 0.7382
0.6447 0.6447 0.6644 0.6644 0.5563 0.1117 0.3551 0.2766 0.2766 0.3148
0.2934 0.2689 0.2406 0.2406 0.2022 0.2100 0.1831 0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.98529757
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403965.06741888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.44875947
PAW double counting = 61469.43844672 -59846.43449770
entropy T*S EENTRO = 0.00821035
eigenvalues EBANDS = -2410.08334706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.01535358 eV
energy without entropy = -412.02356393 energy(sigma->0) = -412.01809036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15384
total energy-change (2. order) :-0.1033952E+01 (-0.1762295E-01)
number of electron 674.0000010 magnetization 5.0666569
augmentation part 200.1374930 magnetization 4.2391462
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.031047 electrons x Angstroem
Tr[quadrupol] -14343.661901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 0.727638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32681E+00 rms(broyden)= 0.32680E+00
rms(prec ) = 0.33766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2452
15.8638 2.3419 2.3419 2.1367 1.5463 1.5463 1.2218 1.2218 0.7321 0.7321
0.6989 0.6309 0.6309 0.6084 0.5678 0.1117 0.3465 0.2766 0.2766 0.3068
0.2747 0.2747 0.2377 0.2377 0.2106 0.2022 0.1770 0.1781 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.37993710
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403937.74882950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30176884
PAW double counting = 61420.85119888 -59797.90655197
entropy T*S EENTRO = 0.00761552
eigenvalues EBANDS = -2437.62364043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.04930563 eV
energy without entropy = -413.05692115 energy(sigma->0) = -413.05184413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10650
total energy-change (2. order) :-0.2505677E+00 (-0.5275891E-03)
number of electron 674.0000010 magnetization 5.8264584
augmentation part 200.1378924 magnetization 5.0469336
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.031230 electrons x Angstroem
Tr[quadrupol] -14343.616729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 0.731936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29127E+00 rms(broyden)= 0.29127E+00
rms(prec ) = 0.29867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
15.6564 2.3546 2.3546 2.0982 1.5657 1.5657 1.2229 1.2229 0.7145 0.7145
0.7264 0.6290 0.6290 0.4820 0.4820 0.5835 0.5595 0.1117 0.3562 0.2765
0.2765 0.3087 0.2702 0.2582 0.2357 0.2022 0.2089 0.2079 0.1789 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38423504
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403935.86945562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03593440
PAW double counting = 61428.93936014 -59806.04131766
entropy T*S EENTRO = 0.00630388
eigenvalues EBANDS = -2439.44412941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.29987328 eV
energy without entropy = -413.30617716 energy(sigma->0) = -413.30197458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10569
total energy-change (2. order) :-0.2486631E+00 (-0.5099397E-03)
number of electron 674.0000010 magnetization 4.8531328
augmentation part 200.1377915 magnetization 3.9839845
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.031608 electrons x Angstroem
Tr[quadrupol] -14343.607552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 0.740787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27487E+00 rms(broyden)= 0.27487E+00
rms(prec ) = 0.28304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
18.3648 2.3656 2.3656 1.8545 1.7710 1.7710 1.2624 1.2624 0.9604 0.9604
0.6934 0.6934 0.6755 0.6755 0.6438 0.6438 0.5521 0.1117 0.3682 0.2765
0.2765 0.3294 0.3047 0.2581 0.2513 0.2366 0.2100 0.2022 0.1831 0.1789
0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.39308466
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403935.47777007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76400075
PAW double counting = 61453.40737142 -59830.68687527
entropy T*S EENTRO = 0.00842386
eigenvalues EBANDS = -2439.64596768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.54853638 eV
energy without entropy = -413.55696024 energy(sigma->0) = -413.55134434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14203
total energy-change (2. order) :-0.8937137E+00 (-0.4360529E-02)
number of electron 674.0000010 magnetization 2.5574612
augmentation part 200.1903660 magnetization 1.9164081
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.057094 electrons x Angstroem
Tr[quadrupol] -14343.058528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction 1.338101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18350E+00 rms(broyden)= 0.18350E+00
rms(prec ) = 0.19028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3732
20.6099 2.1906 2.1906 2.0470 2.0470 1.6390 1.3506 1.3506 1.0216 1.0216
0.7465 0.7465 0.6631 0.6631 0.6219 0.6219 0.6136 0.4838 0.1117 0.3647
0.2765 0.2765 0.3128 0.2881 0.2518 0.2518 0.2364 0.2099 0.2022 0.1834
0.1789 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.99033257
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403911.48028546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59406544
PAW double counting = 61520.73088950 -59899.02034972
entropy T*S EENTRO = 0.00510947
eigenvalues EBANDS = -2462.95120787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.44225012 eV
energy without entropy = -414.44735959 energy(sigma->0) = -414.44395328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13709
total energy-change (2. order) :-0.6358368E+00 (-0.3427792E-02)
number of electron 674.0000010 magnetization 1.7486005
augmentation part 200.2278619 magnetization 1.5390951
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.076726 electrons x Angstroem
Tr[quadrupol] -14342.445296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000172 eV
added-field ion interaction 1.340365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11438E+00 rms(broyden)= 0.11438E+00
rms(prec ) = 0.12051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3777
21.1933 2.1431 2.1431 2.1808 2.1808 1.6046 1.4073 1.4073 1.0972 1.0972
0.8028 0.8028 0.6621 0.6621 0.7072 0.6127 0.6127 0.5009 0.1117 0.3679
0.2765 0.2765 0.3393 0.3075 0.2822 0.2545 0.2518 0.2366 0.2099 0.2022
0.1833 0.1789 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.99251995
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403888.49753103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78496947
PAW double counting = 61532.16917837 -59910.86431148
entropy T*S EENTRO = -0.00095476
eigenvalues EBANDS = -2485.35115335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07808689 eV
energy without entropy = -415.07713213 energy(sigma->0) = -415.07776864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12567
total energy-change (2. order) :-0.6732266E+00 (-0.2157500E-02)
number of electron 674.0000010 magnetization 1.6042747
augmentation part 200.2336884 magnetization 1.5397552
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.111314 electrons x Angstroem
Tr[quadrupol] -14342.073714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000363 eV
added-field ion interaction 5.265825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77280E-01 rms(broyden)= 0.77277E-01
rms(prec ) = 0.84803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
21.6213 2.0846 2.0846 2.3393 2.3393 1.4828 1.4828 1.5542 1.1426 1.1426
0.8551 0.8551 0.6671 0.6671 0.7123 0.6388 0.6388 0.5467 0.5467 0.1117
0.3715 0.2765 0.2765 0.3390 0.3061 0.2776 0.2503 0.2503 0.2365 0.2099
0.2022 0.1833 0.1789 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.91778942
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403870.61093738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04364729
PAW double counting = 61540.47133468 -59919.23479829
entropy T*S EENTRO = -0.00161242
eigenvalues EBANDS = -2507.02593270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75131345 eV
energy without entropy = -415.74970103 energy(sigma->0) = -415.75077598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12171
total energy-change (2. order) :-0.3495756E+00 (-0.1823755E-02)
number of electron 674.0000010 magnetization 1.3976411
augmentation part 200.2329590 magnetization 1.3486889
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.131189 electrons x Angstroem
Tr[quadrupol] -14341.713796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000504 eV
added-field ion interaction 7.771681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84747E-01 rms(broyden)= 0.84745E-01
rms(prec ) = 0.96089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
22.0517 2.5203 2.5203 2.0643 2.0643 1.3475 1.3475 1.3229 1.2868 1.2868
0.9204 0.9204 0.6965 0.6965 0.6882 0.6882 0.6558 0.5744 0.5744 0.1117
0.3677 0.3613 0.2765 0.2765 0.3096 0.2843 0.2022 0.2099 0.2541 0.2541
0.2367 0.2436 0.1833 0.1789 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.42350419
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403856.94530462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67262129
PAW double counting = 61549.53275387 -59928.26709355
entropy T*S EENTRO = -0.00161612
eigenvalues EBANDS = -2523.20495007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10088906 eV
energy without entropy = -416.09927294 energy(sigma->0) = -416.10035035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11799
total energy-change (2. order) :-0.1054630E-01 (-0.1381022E-02)
number of electron 674.0000010 magnetization 1.0706218
augmentation part 200.2345099 magnetization 1.0506858
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.139103 electrons x Angstroem
Tr[quadrupol] -14341.280208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000566 eV
added-field ion interaction 8.655563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87757E-01 rms(broyden)= 0.87756E-01
rms(prec ) = 0.95591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3702
22.4220 2.5830 2.5830 2.0643 2.0643 1.5889 1.5889 1.3161 1.3161 0.9645
0.9645 0.9884 0.7558 0.7558 0.6646 0.6646 0.6244 0.5718 0.5718 0.4611
0.1117 0.3784 0.2765 0.2765 0.3293 0.3048 0.2775 0.2526 0.2484 0.2366
0.2099 0.2022 0.1674 0.1833 0.1789 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.30732361
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403843.40790252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63338640
PAW double counting = 61557.81466892 -59936.52904553
entropy T*S EENTRO = -0.00132747
eigenvalues EBANDS = -2537.61773471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11143536 eV
energy without entropy = -416.11010788 energy(sigma->0) = -416.11099287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11301
total energy-change (2. order) : 0.1843625E-01 (-0.7880565E-03)
number of electron 674.0000010 magnetization 0.7833752
augmentation part 200.2369540 magnetization 0.8106729
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.139069 electrons x Angstroem
Tr[quadrupol] -14340.901442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000566 eV
added-field ion interaction 8.238540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69991E-01 rms(broyden)= 0.69990E-01
rms(prec ) = 0.72999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3789
22.7420 2.6206 2.6206 2.3756 2.0718 2.0718 1.3319 1.3319 1.4029 1.0228
1.0228 0.9162 0.8162 0.8162 0.6612 0.6612 0.6452 0.6137 0.6137 0.5174
0.1117 0.3903 0.3557 0.2765 0.2765 0.3116 0.2982 0.2747 0.2517 0.2490
0.2366 0.2099 0.2022 0.1833 0.1789 0.1674 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.89030095
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403832.86025597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63582218
PAW double counting = 61556.33330773 -59934.97011961
entropy T*S EENTRO = -0.00140604
eigenvalues EBANDS = -2547.80984429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09299911 eV
energy without entropy = -416.09159307 energy(sigma->0) = -416.09253043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11708
total energy-change (2. order) :-0.1079001E+00 (-0.9971679E-03)
number of electron 674.0000010 magnetization 0.6032925
augmentation part 200.2365435 magnetization 0.6480161
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.137489 electrons x Angstroem
Tr[quadrupol] -14340.507013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000553 eV
added-field ion interaction 8.144938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61352E-01 rms(broyden)= 0.61351E-01
rms(prec ) = 0.65841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
22.9177 2.6781 2.6781 2.6758 2.0840 2.0840 1.3812 1.3812 1.4587 1.0572
1.0572 0.8475 0.8475 0.8191 0.6690 0.6690 0.6483 0.6483 0.6413 0.5372
0.5031 0.1117 0.3714 0.2765 0.2765 0.3441 0.3087 0.2919 0.2693 0.2365
0.2517 0.2486 0.2099 0.2022 0.1833 0.1789 0.1674 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.79671180
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403821.22497170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53424932
PAW double counting = 61543.72355804 -59922.14589588
entropy T*S EENTRO = -0.00068257
eigenvalues EBANDS = -2559.57306414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20089918 eV
energy without entropy = -416.20021661 energy(sigma->0) = -416.20067166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11886
total energy-change (2. order) :-0.1167846E+00 (-0.9332212E-03)
number of electron 674.0000010 magnetization 0.4741297
augmentation part 200.2343727 magnetization 0.5147483
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.131682 electrons x Angstroem
Tr[quadrupol] -14340.120357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000507 eV
added-field ion interaction 7.800890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55357E-01 rms(broyden)= 0.55357E-01
rms(prec ) = 0.60246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3995
23.0520 4.3696 2.0833 2.0833 2.2265 2.2265 1.9346 1.3795 1.3795 1.0810
1.0810 0.8892 0.8892 0.8343 0.8343 0.6775 0.6775 0.6814 0.6317 0.6317
0.5181 0.3918 0.1117 0.3605 0.2765 0.2765 0.3177 0.3032 0.2804 0.2365
0.2545 0.2521 0.2504 0.2099 0.2022 0.1833 0.1789 0.1674 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.45270963
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403810.21418119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41556709
PAW double counting = 61537.49085963 -59915.76796490
entropy T*S EENTRO = -0.00011335
eigenvalues EBANDS = -2570.38375666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31768380 eV
energy without entropy = -416.31757044 energy(sigma->0) = -416.31764601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12252
total energy-change (2. order) :-0.9758152E-01 (-0.1122443E-02)
number of electron 674.0000010 magnetization 0.4467300
augmentation part 200.2318459 magnetization 0.4570712
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.116943 electrons x Angstroem
Tr[quadrupol] -14339.559187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000400 eV
added-field ion interaction 6.229958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39638E-01 rms(broyden)= 0.39637E-01
rms(prec ) = 0.44812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4117
23.1321 5.2910 2.3833 2.3833 2.0729 2.0729 2.0181 1.3352 1.3352 1.0668
1.0668 0.9857 0.9857 0.8268 0.8268 0.7512 0.6711 0.6711 0.6196 0.6196
0.4908 0.4908 0.1117 0.3613 0.3613 0.2765 0.2765 0.3094 0.3016 0.2776
0.2365 0.2535 0.2494 0.2494 0.2099 0.2022 0.1833 0.1789 0.1674 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.88188537
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403795.40846804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28920136
PAW double counting = 61539.26595056 -59917.48200762
entropy T*S EENTRO = -0.00045444
eigenvalues EBANDS = -2583.65056846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41526531 eV
energy without entropy = -416.41481087 energy(sigma->0) = -416.41511383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11122
total energy-change (2. order) :-0.7929524E-01 (-0.2858265E-03)
number of electron 674.0000010 magnetization 0.3183813
augmentation part 200.2310040 magnetization 0.3033994
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.109038 electrons x Angstroem
Tr[quadrupol] -14339.360195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000348 eV
added-field ion interaction 5.483495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29864E-01 rms(broyden)= 0.29863E-01
rms(prec ) = 0.34914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4201
23.2582 5.9768 2.5195 2.5195 2.0707 2.0707 1.9797 1.3429 1.3429 1.1291
1.1291 0.9969 0.9969 0.8282 0.8282 0.8169 0.6703 0.6703 0.6163 0.6163
0.5360 0.5360 0.1117 0.3903 0.3903 0.3488 0.2765 0.2765 0.3076 0.3019
0.2766 0.2022 0.2099 0.2366 0.2507 0.2507 0.2466 0.1833 0.1789 0.1674
0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.13547476
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403789.82987558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18786286
PAW double counting = 61540.72834910 -59918.95835133
entropy T*S EENTRO = -0.00055965
eigenvalues EBANDS = -2588.44665666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49456056 eV
energy without entropy = -416.49400091 energy(sigma->0) = -416.49437401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10728
total energy-change (2. order) :-0.7097574E-01 (-0.1311096E-03)
number of electron 674.0000010 magnetization 0.0331728
augmentation part 200.2327702 magnetization 0.0236570
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.101278 electrons x Angstroem
Tr[quadrupol] -14339.272525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000300 eV
added-field ion interaction 4.791043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21589E-01 rms(broyden)= 0.21589E-01
rms(prec ) = 0.24485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4815
23.4346 8.1051 2.6037 2.6037 2.0709 2.0709 1.8362 1.8362 1.3540 1.3540
1.3166 1.0051 1.0051 0.8376 0.8376 0.6728 0.6728 0.7395 0.7395 0.6416
0.6416 0.6293 0.5000 0.1117 0.3934 0.3626 0.2765 0.2765 0.3273 0.3052
0.2967 0.2737 0.2022 0.2099 0.2365 0.2522 0.2477 0.2471 0.1833 0.1789
0.1674 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.44306978
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403787.52974833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10046924
PAW double counting = 61541.72919957 -59919.99502455
entropy T*S EENTRO = -0.00078016
eigenvalues EBANDS = -2590.00191781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56553630 eV
energy without entropy = -416.56475614 energy(sigma->0) = -416.56527624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11677
total energy-change (2. order) :-0.1495551E+00 (-0.2830472E-03)
number of electron 674.0000010 magnetization -0.0974455
augmentation part 200.2330407 magnetization -0.0776215
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.085331 electrons x Angstroem
Tr[quadrupol] -14339.142932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000213 eV
added-field ion interaction 3.782090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15232E-01 rms(broyden)= 0.15231E-01
rms(prec ) = 0.17352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5061
23.5301 9.6662 2.6053 2.6053 2.0701 2.0701 2.0132 2.0132 1.3567 1.3567
1.2995 1.0113 1.0113 0.8393 0.8393 0.7993 0.7993 0.6719 0.6719 0.6211
0.6211 0.5962 0.4971 0.4971 0.1117 0.3808 0.3662 0.2765 0.2765 0.3234
0.3004 0.3004 0.2737 0.2022 0.2099 0.2365 0.2518 0.2486 0.2465 0.1833
0.1789 0.1674 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.43420396
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403784.99318636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95111048
PAW double counting = 61543.92031195 -59922.20145490
entropy T*S EENTRO = -0.00086020
eigenvalues EBANDS = -2591.51441228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71509140 eV
energy without entropy = -416.71423121 energy(sigma->0) = -416.71480467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10922
total energy-change (2. order) :-0.6543576E-01 (-0.8863955E-04)
number of electron 674.0000010 magnetization -0.1011327
augmentation part 200.2344083 magnetization -0.0644517
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.076767 electrons x Angstroem
Tr[quadrupol] -14339.086275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000172 eV
added-field ion interaction 3.173441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11809E-01 rms(broyden)= 0.11808E-01
rms(prec ) = 0.13372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5112
23.4663 10.6590 2.6057 2.6057 2.0722 2.0722 2.1278 1.8319 1.3627 1.3627
1.3892 1.0128 1.0128 0.9177 0.9177 0.8319 0.8319 0.6712 0.6712 0.6364
0.6364 0.6239 0.6239 0.5099 0.1117 0.3898 0.3674 0.2765 0.2765 0.3388
0.3154 0.3050 0.2946 0.2728 0.2022 0.2099 0.2365 0.2520 0.2488 0.2459
0.1833 0.1789 0.1674 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.82559602
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403784.01785942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88918783
PAW double counting = 61544.60476749 -59922.88795702
entropy T*S EENTRO = -0.00083946
eigenvalues EBANDS = -2591.88261855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78052717 eV
energy without entropy = -416.77968770 energy(sigma->0) = -416.78024734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10453
total energy-change (2. order) :-0.1322109E-01 (-0.2924505E-04)
number of electron 674.0000010 magnetization -0.0643265
augmentation part 200.2355303 magnetization -0.0312154
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.070606 electrons x Angstroem
Tr[quadrupol] -14339.089100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction 2.708097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94070E-02 rms(broyden)= 0.94068E-02
rms(prec ) = 0.10117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5379
23.4710 10.9833 2.5983 2.2954 1.8199 1.8199 1.6125 1.6125 1.3280 1.3280
1.2666 0.8487 0.8487 0.7804 0.7804 0.6107 0.6107 0.5320 0.5320 0.5443
0.4512 0.3935 0.3638 0.3309 0.1665 0.1674 0.1804 0.1804 0.1905 0.2004
0.2095 0.2996 0.2996 0.3069 0.2919 0.2731 0.2492 0.2492 0.2414 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36027806
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403784.50929827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87888562
PAW double counting = 61544.76876157 -59923.06749224
entropy T*S EENTRO = -0.00076759
eigenvalues EBANDS = -2590.91331135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79374825 eV
energy without entropy = -416.79298066 energy(sigma->0) = -416.79349239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10023
total energy-change (2. order) :-0.2128331E-02 (-0.1250004E-04)
number of electron 674.0000010 magnetization -0.0189088
augmentation part 200.2362988 magnetization 0.0055758
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.066200 electrons x Angstroem
Tr[quadrupol] -14339.122078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction 2.539111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62580E-02 rms(broyden)= 0.62578E-02
rms(prec ) = 0.66911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5295
23.3211 11.3863 2.6070 2.4583 1.8107 1.8107 1.6426 1.6426 1.3461 1.3461
1.4126 0.8825 0.8825 0.8030 0.8030 0.6191 0.5864 0.5864 0.5351 0.5351
0.4986 0.3980 0.3708 0.3624 0.3057 0.3057 0.3171 0.3057 0.1665 0.1674
0.1806 0.1806 0.1965 0.1965 0.2092 0.2756 0.2679 0.2488 0.2488 0.2430
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.19131024
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403785.64081999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87802599
PAW double counting = 61545.70431505 -59924.03501302
entropy T*S EENTRO = -0.00084081
eigenvalues EBANDS = -2589.58204999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79587658 eV
energy without entropy = -416.79503577 energy(sigma->0) = -416.79559631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9650
total energy-change (2. order) :-0.2149956E-02 (-0.9445195E-05)
number of electron 674.0000010 magnetization 0.0094289
augmentation part 200.2352128 magnetization 0.0216410
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.060616 electrons x Angstroem
Tr[quadrupol] -14339.145670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction 2.144078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46172E-02 rms(broyden)= 0.46169E-02
rms(prec ) = 0.57271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5184
23.2016 11.7140 2.7441 1.8182 1.8182 2.2923 1.6799 1.6799 1.3222 1.3222
1.3636 0.9219 0.9219 0.9109 0.9109 0.6402 0.6227 0.6227 0.5363 0.5363
0.5733 0.4802 0.3947 0.3642 0.3407 0.3168 0.3033 0.3033 0.3053 0.1665
0.1674 0.1806 0.1806 0.1964 0.1964 0.2091 0.2728 0.2555 0.2428 0.2489
0.2489 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.79629769
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403786.98709236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88356905
PAW double counting = 61545.32590903 -59923.66159633
entropy T*S EENTRO = -0.00089644
eigenvalues EBANDS = -2587.84341313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79802654 eV
energy without entropy = -416.79713010 energy(sigma->0) = -416.79772773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8413
total energy-change (2. order) :-0.1588710E-02 (-0.4773541E-05)
number of electron 674.0000010 magnetization 0.0129721
augmentation part 200.2340384 magnetization 0.0163192
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.057241 electrons x Angstroem
Tr[quadrupol] -14339.169467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction 2.024688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32795E-02 rms(broyden)= 0.32792E-02
rms(prec ) = 0.41786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
23.1891 11.9145 2.8138 1.8171 1.8171 1.9928 1.9928 1.5941 1.5941 1.2201
1.2201 1.1072 1.1072 0.9051 0.9051 0.8025 0.6385 0.6059 0.6059 0.5366
0.5366 0.5046 0.4060 0.3931 0.3643 0.1665 0.1674 0.1794 0.1794 0.1873
0.1998 0.2093 0.3298 0.2987 0.2987 0.3110 0.3051 0.2727 0.2400 0.2458
0.2505 0.2500 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.67691962
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403788.02698652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88868173
PAW double counting = 61544.23668265 -59922.56799447
entropy T*S EENTRO = -0.00091235
eigenvalues EBANDS = -2586.69520186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79961525 eV
energy without entropy = -416.79870290 energy(sigma->0) = -416.79931113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7853
total energy-change (2. order) :-0.1695859E-02 (-0.3352016E-05)
number of electron 674.0000010 magnetization 0.0019790
augmentation part 200.2334439 magnetization 0.0021996
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.053720 electrons x Angstroem
Tr[quadrupol] -14339.183117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 1.739876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23340E-02 rms(broyden)= 0.23337E-02
rms(prec ) = 0.27364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5096
23.2261 11.9868 2.8939 1.8317 1.8317 2.3012 2.3012 1.6267 1.6267 1.3202
1.3202 0.9047 0.9047 1.0009 1.0009 0.8963 0.5479 0.5479 0.6107 0.6107
0.6147 0.6147 0.4773 0.3959 0.3608 0.3608 0.1665 0.1675 0.1785 0.1785
0.1864 0.2000 0.2093 0.3220 0.3001 0.3001 0.3047 0.2892 0.2723 0.2402
0.2489 0.2489 0.2491 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.39211850
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403788.90823767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89168940
PAW double counting = 61542.90146954 -59921.22907335
entropy T*S EENTRO = -0.00090537
eigenvalues EBANDS = -2585.53756811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80131111 eV
energy without entropy = -416.80040574 energy(sigma->0) = -416.80100932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7272
total energy-change (2. order) :-0.1143411E-02 (-0.2004465E-05)
number of electron 674.0000010 magnetization 0.0119650
augmentation part 200.2335007 magnetization 0.0138806
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.050922 electrons x Angstroem
Tr[quadrupol] -14339.190427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 1.497304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20598E-02 rms(broyden)= 0.20595E-02
rms(prec ) = 0.24219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
15.6244 11.9570 2.6105 2.4214 2.0937 1.6363 1.6363 1.5593 1.5593 1.2046
0.9255 0.9255 0.8495 0.8495 0.7682 0.6613 0.5582 0.5582 0.4945 0.4945
0.4123 0.4123 0.3914 0.1413 0.3421 0.1662 0.1668 0.1788 0.1840 0.2108
0.3248 0.3026 0.2990 0.2784 0.2741 0.2616 0.2344 0.2441 0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.14955569
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403789.51613824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89246917
PAW double counting = 61542.07571477 -59920.40405091
entropy T*S EENTRO = -0.00090537
eigenvalues EBANDS = -2584.68829558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80245452 eV
energy without entropy = -416.80154915 energy(sigma->0) = -416.80215273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6888
total energy-change (2. order) :-0.5333303E-03 (-0.1468821E-05)
number of electron 674.0000010 magnetization -0.0062139
augmentation part 200.2331291 magnetization -0.0060829
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.048451 electrons x Angstroem
Tr[quadrupol] -14339.201550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction 1.280109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13407E-02 rms(broyden)= 0.13402E-02
rms(prec ) = 0.15583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
16.1065 11.9764 2.8353 2.4814 2.1834 1.5899 1.5899 1.6437 1.6437 0.9521
0.9521 1.0425 0.8947 0.8947 0.7679 0.6844 0.6844 0.5462 0.5462 0.4925
0.4925 0.4022 0.4022 0.1414 0.3786 0.1668 0.1663 0.1788 0.1841 0.2107
0.3302 0.3218 0.3002 0.3002 0.2755 0.2712 0.2613 0.2346 0.2434 0.2463
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.93236733
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403790.30772757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89523216
PAW double counting = 61541.86941248 -59920.19800835
entropy T*S EENTRO = -0.00090290
eigenvalues EBANDS = -2583.68255695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80298785 eV
energy without entropy = -416.80208495 energy(sigma->0) = -416.80268688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6617
total energy-change (2. order) :-0.8133926E-03 (-0.6836979E-06)
number of electron 674.0000010 magnetization -0.0173456
augmentation part 200.2331509 magnetization -0.0141407
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.047081 electrons x Angstroem
Tr[quadrupol] -14339.190468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction 0.962966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13738E-02 rms(broyden)= 0.13734E-02
rms(prec ) = 0.17098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3649
16.0925 12.0364 2.8917 2.5051 2.2731 1.6211 1.6211 1.6628 1.6628 0.9132
0.9132 0.9773 0.9773 0.9782 0.8667 0.8667 0.7084 0.5458 0.5458 0.5098
0.5098 0.4108 0.4108 0.3836 0.1490 0.3685 0.1662 0.1668 0.1843 0.1787
0.2109 0.3296 0.3142 0.2993 0.2993 0.2345 0.2753 0.2613 0.2696 0.2434
0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.61522822
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403790.52311767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89516046
PAW double counting = 61541.57571771 -59919.90437089
entropy T*S EENTRO = -0.00090111
eigenvalues EBANDS = -2583.15071393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80380124 eV
energy without entropy = -416.80290013 energy(sigma->0) = -416.80350087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6375
total energy-change (2. order) :-0.6296255E-03 (-0.4332736E-06)
number of electron 674.0000010 magnetization -0.0123188
augmentation part 200.2331849 magnetization -0.0072393
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.046348 electrons x Angstroem
Tr[quadrupol] -14339.177467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction 0.671391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13809E-02 rms(broyden)= 0.13805E-02
rms(prec ) = 0.15446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3674
16.2697 12.1492 3.0239 2.5829 2.2770 1.5925 1.5925 1.7606 1.7606 1.1532
1.1532 1.0121 1.0121 0.8741 0.8741 0.7869 0.6855 0.5804 0.5804 0.5369
0.4754 0.4754 0.4100 0.4100 0.3809 0.1562 0.1662 0.1668 0.1786 0.1847
0.3354 0.3234 0.2121 0.2993 0.2993 0.2937 0.2756 0.2660 0.2615 0.2346
0.2426 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32365577
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403790.66653460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89512237
PAW double counting = 61541.54557971 -59919.87475873
entropy T*S EENTRO = -0.00089652
eigenvalues EBANDS = -2582.71579483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80443087 eV
energy without entropy = -416.80353435 energy(sigma->0) = -416.80413203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5818
total energy-change (2. order) :-0.4014440E-03 (-0.4728964E-06)
number of electron 674.0000010 magnetization -0.0063292
augmentation part 200.2331152 magnetization -0.0024469
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.043906 electrons x Angstroem
Tr[quadrupol] -14339.266672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 2.339038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16977E-02 rms(broyden)= 0.16973E-02
rms(prec ) = 0.23594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3642
16.3434 12.1603 3.4169 2.5891 2.0794 1.9548 1.9548 1.5540 1.5540 1.0681
1.0681 1.1195 1.1195 0.8727 0.8727 0.8006 0.7122 0.7122 0.5704 0.5704
0.4738 0.4738 0.4983 0.0977 0.4195 0.3741 0.3741 0.1674 0.1665 0.1788
0.1836 0.2114 0.3340 0.3143 0.2983 0.2983 0.2940 0.2337 0.2757 0.2607
0.2658 0.2431 0.2484 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.99130892
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403790.91772569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89580206
PAW double counting = 61541.65690971 -59919.98721293
entropy T*S EENTRO = -0.00089761
eigenvalues EBANDS = -2584.13221273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80483231 eV
energy without entropy = -416.80393470 energy(sigma->0) = -416.80453311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5187
total energy-change (2. order) :-0.1527662E-03 (-0.2604234E-06)
number of electron 674.0000010 magnetization -0.0092246
augmentation part 200.2330740 magnetization -0.0068407
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.042474 electrons x Angstroem
Tr[quadrupol] -14339.301317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 2.896348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12488E-02 rms(broyden)= 0.12483E-02
rms(prec ) = 0.18331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
11.1412 11.1412 3.7405 2.6059 1.5962 1.5962 1.8690 1.3929 1.3033 1.3033
1.1097 0.7910 0.7910 0.8445 0.6435 0.6435 0.6872 0.6872 0.5420 0.5420
0.5172 0.4443 0.1333 0.3968 0.3737 0.1665 0.1674 0.1787 0.1836 0.3432
0.3231 0.3097 0.3035 0.2926 0.2364 0.2714 0.2682 0.2431 0.2484 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.54862281
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403791.09225600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89637890
PAW double counting = 61541.66942969 -59920.00035181
entropy T*S EENTRO = -0.00089768
eigenvalues EBANDS = -2584.51510694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80498508 eV
energy without entropy = -416.80408740 energy(sigma->0) = -416.80468585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5709
total energy-change (2. order) : 0.6671897E-04 (-0.2745997E-06)
number of electron 674.0000010 magnetization -0.0023883
augmentation part 200.2330727 magnetization 0.0007357
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.042214 electrons x Angstroem
Tr[quadrupol] -14339.318988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 3.004551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11276E-02 rms(broyden)= 0.11270E-02
rms(prec ) = 0.14224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
11.3131 11.3131 3.7566 2.6078 1.5909 1.5909 1.8286 1.8286 1.4134 1.0805
1.0805 0.7963 0.7963 0.8880 0.6613 0.6613 0.6966 0.6966 0.0507 0.5393
0.5393 0.5221 0.4733 0.4118 0.3833 0.1666 0.1674 0.1787 0.1834 0.3439
0.3328 0.3147 0.3076 0.2926 0.2361 0.2408 0.2549 0.2475 0.2462 0.2709
0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.65682571
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403791.42976715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89760552
PAW double counting = 61541.47705782 -59919.80954388
entropy T*S EENTRO = -0.00089633
eigenvalues EBANDS = -2584.28539600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80491836 eV
energy without entropy = -416.80402203 energy(sigma->0) = -416.80461958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4611
total energy-change (2. order) :-0.7427551E-04 (-0.8718362E-07)
number of electron 674.0000010 magnetization -0.0081525
augmentation part 200.2330093 magnetization -0.0064057
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.041971 electrons x Angstroem
Tr[quadrupol] -14339.321806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 3.112508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50888E-03 rms(broyden)= 0.50771E-03
rms(prec ) = 0.54895E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
11.2694 11.2694 3.7547 2.6336 1.6331 1.6331 2.0973 1.8680 1.4186 1.0395
1.0395 0.7962 0.7962 0.9476 0.6947 0.6947 0.6977 0.6977 0.0493 0.6275
0.5346 0.5346 0.5110 0.4108 0.3830 0.1674 0.1665 0.1785 0.1830 0.2101
0.3439 0.3328 0.3152 0.3077 0.2938 0.2847 0.2719 0.2669 0.2404 0.2480
0.2447 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.76478325
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403791.38821988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89739118
PAW double counting = 61541.60034881 -59919.93210911
entropy T*S EENTRO = -0.00089785
eigenvalues EBANDS = -2584.43548497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80499263 eV
energy without entropy = -416.80409479 energy(sigma->0) = -416.80469335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2779
total energy-change (2. order) :-0.1503391E-03 (-0.1552607E-07)
number of electron 674.0000010 magnetization -0.0066851
augmentation part 200.2330923 magnetization -0.0037005
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.042466 electrons x Angstroem
Tr[quadrupol] -14339.319166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 3.149190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68893E-03 rms(broyden)= 0.68808E-03
rms(prec ) = 0.85616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
11.3099 11.3099 3.7567 2.6581 2.3817 1.5632 1.5632 1.9021 1.4502 1.0021
1.0021 0.9918 0.7856 0.7856 0.8226 0.8226 0.7027 0.7027 0.6387 0.0552
0.5289 0.5289 0.4867 0.4867 0.4122 0.3822 0.1674 0.1665 0.1785 0.1829
0.3432 0.2125 0.3302 0.3152 0.3077 0.2947 0.2843 0.2726 0.2661 0.2403
0.2449 0.2476 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.80146472
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403791.31335816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89685878
PAW double counting = 61541.61551381 -59919.94688731
entropy T*S EENTRO = -0.00089514
eigenvalues EBANDS = -2584.54703563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80514297 eV
energy without entropy = -416.80424783 energy(sigma->0) = -416.80484459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3146
total energy-change (2. order) :-0.9984166E-04 (-0.3105117E-07)
number of electron 674.0000010 magnetization -0.0019498
augmentation part 200.2331127 magnetization 0.0004897
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.042592 electrons x Angstroem
Tr[quadrupol] -14339.317630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 3.158543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77629E-03 rms(broyden)= 0.77554E-03
rms(prec ) = 0.10308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
11.2423 11.2423 3.7097 2.6659 2.5382 1.7061 1.7061 1.9105 1.4355 1.1661
1.1661 0.7595 0.7595 0.8827 0.8620 0.8620 0.7228 0.7228 0.6578 0.5266
0.5266 0.5505 0.5505 0.0493 0.4204 0.4050 0.3798 0.3473 0.1674 0.1665
0.1776 0.1818 0.1995 0.3311 0.3141 0.3079 0.2922 0.2722 0.2722 0.2415
0.2415 0.2531 0.2465 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.81081689
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403791.32689373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89681816
PAW double counting = 61541.62695950 -59919.95818327
entropy T*S EENTRO = -0.00089238
eigenvalues EBANDS = -2584.54306393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80524281 eV
energy without entropy = -416.80435043 energy(sigma->0) = -416.80494535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3749
total energy-change (2. order) :-0.4684814E-04 (-0.6995216E-07)
number of electron 674.0000010 magnetization -0.0041247
augmentation part 200.2330783 magnetization -0.0029206
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.042736 electrons x Angstroem
Tr[quadrupol] -14339.309169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 3.041736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46402E-03 rms(broyden)= 0.46277E-03
rms(prec ) = 0.63186E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1076
11.8265 4.0069 4.0069 2.4402 2.1941 2.0531 1.2679 1.2679 1.4075 1.4075
1.1312 0.6520 0.6520 0.9092 0.7105 0.0498 0.6456 0.5609 0.5609 0.5218
0.5128 0.5128 0.4438 0.4016 0.3730 0.1665 0.1678 0.1816 0.2004 0.3437
0.3200 0.3083 0.2964 0.2626 0.2481 0.2481 0.2458 0.2458 0.2763 0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.69400978
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403791.34813359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89687196
PAW double counting = 61541.64459561 -59919.97563892
entropy T*S EENTRO = -0.00089341
eigenvalues EBANDS = -2584.40529703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80528966 eV
energy without entropy = -416.80439625 energy(sigma->0) = -416.80499186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1106665E-03 (-0.4001488E-07)
number of electron 674.0000010 magnetization -0.0029459
augmentation part 200.2330774 magnetization -0.0014578
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.042927 electrons x Angstroem
Tr[quadrupol] -14339.294094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 2.799172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43440E-03 rms(broyden)= 0.43307E-03
rms(prec ) = 0.53192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
11.9459 4.4239 4.4239 2.8222 2.2791 2.1375 1.2943 1.2943 1.4213 1.4213
1.1311 0.9230 0.6556 0.6556 0.7605 0.7309 0.6588 0.0428 0.5787 0.5287
0.5287 0.4903 0.4903 0.4018 0.3761 0.1665 0.1678 0.1816 0.1990 0.3450
0.3160 0.3160 0.2968 0.2948 0.2771 0.2736 0.2630 0.2484 0.2484 0.2448
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.45144490
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403791.37160847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89690204
PAW double counting = 61541.58318530 -59919.91394970
entropy T*S EENTRO = -0.00089390
eigenvalues EBANDS = -2584.13967645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80540033 eV
energy without entropy = -416.80450643 energy(sigma->0) = -416.80510236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3450
total energy-change (2. order) :-0.9436315E-04 (-0.5526055E-07)
number of electron 674.0000010 magnetization -0.0003496
augmentation part 200.2330861 magnetization 0.0007393
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.043192 electrons x Angstroem
Tr[quadrupol] -14339.278165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction 2.558729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49215E-03 rms(broyden)= 0.49098E-03
rms(prec ) = 0.66769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1317
12.0105 4.4066 4.4066 2.9313 2.2790 2.1786 1.3811 1.3811 1.4461 1.4461
1.1326 0.9978 0.6629 0.6629 0.8363 0.0464 0.7123 0.6567 0.6567 0.4779
0.4779 0.5183 0.5183 0.4643 0.1665 0.1678 0.1818 0.3962 0.3683 0.2023
0.3398 0.3162 0.3162 0.2964 0.2939 0.2767 0.2734 0.2620 0.2441 0.2464
0.2464 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.21100152
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403791.37714138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89681104
PAW double counting = 61541.61531041 -59919.94609520
entropy T*S EENTRO = -0.00089332
eigenvalues EBANDS = -2583.89368372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80549469 eV
energy without entropy = -416.80460137 energy(sigma->0) = -416.80519692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2893
total energy-change (2. order) :-0.4613218E-04 (-0.2613566E-07)
number of electron 674.0000010 magnetization -0.0013242
augmentation part 200.2330479 magnetization -0.0009567
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.043269 electrons x Angstroem
Tr[quadrupol] -14339.269761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction 2.434163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31680E-03 rms(broyden)= 0.31497E-03
rms(prec ) = 0.43449E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1456
12.0801 4.6147 4.6147 3.1390 2.3176 2.1840 1.3535 1.3535 1.6204 1.3274
1.3274 1.1371 0.6785 0.6785 0.8985 0.7170 0.7170 0.0464 0.6606 0.5566
0.5566 0.5358 0.4942 0.4942 0.4019 0.3719 0.1679 0.1665 0.1931 0.1819
0.3504 0.3265 0.3265 0.3035 0.3035 0.2401 0.2446 0.2477 0.2477 0.2573
0.2694 0.2804 0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.08643489
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403791.38968590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89688601
PAW double counting = 61541.63363745 -59919.96441139
entropy T*S EENTRO = -0.00089462
eigenvalues EBANDS = -2583.75670321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80554082 eV
energy without entropy = -416.80464621 energy(sigma->0) = -416.80524262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3085
total energy-change (2. order) :-0.5839343E-04 (-0.4150076E-07)
number of electron 674.0000010 magnetization -0.0009970
augmentation part 200.2330355 magnetization -0.0005343
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.043357 electrons x Angstroem
Tr[quadrupol] -14339.260930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction 2.309791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15739E-03 rms(broyden)= 0.15367E-03
rms(prec ) = 0.16832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
12.1706 4.5730 4.5730 3.6193 2.3176 2.1896 1.8329 1.3964 1.3964 1.3796
1.3796 1.1716 0.6621 0.6621 0.9107 0.7781 0.7344 0.0471 0.6559 0.6090
0.6090 0.5313 0.5026 0.5026 0.4497 0.3887 0.3745 0.1665 0.1678 0.1819
0.1992 0.1992 0.3362 0.3362 0.3169 0.3025 0.2852 0.2759 0.2737 0.2588
0.2499 0.2499 0.2444 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.96206274
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403791.38486199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89684340
PAW double counting = 61541.62536137 -59919.95608682
entropy T*S EENTRO = -0.00089638
eigenvalues EBANDS = -2583.63721750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80559922 eV
energy without entropy = -416.80470284 energy(sigma->0) = -416.80530042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.3359943E-04 (-0.3167317E-07)
number of electron 674.0000010 magnetization -0.0007101
augmentation part 200.2330274 magnetization -0.0003926
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.043503 electrons x Angstroem
Tr[quadrupol] -14339.246177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction 2.057970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10943E-03 rms(broyden)= 0.10403E-03
rms(prec ) = 0.11705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2001
12.0271 6.3572 4.2611 3.1546 2.0825 2.0825 1.8342 1.2163 1.2163 1.1962
0.7718 0.7718 0.8756 0.8005 0.8005 0.0449 0.6768 0.6405 0.6405 0.5762
0.4532 0.4532 0.4898 0.3672 0.3672 0.1678 0.1665 0.1883 0.2043 0.3397
0.3224 0.3224 0.3041 0.2777 0.2777 0.2728 0.2545 0.2545 0.2452 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.71024131
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403791.37770917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89679171
PAW double counting = 61541.63138969 -59919.96211370
entropy T*S EENTRO = -0.00089570
eigenvalues EBANDS = -2583.39253291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80563282 eV
energy without entropy = -416.80473712 energy(sigma->0) = -416.80533425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.1343283E-04 (-0.1511504E-07)
number of electron 674.0000010 magnetization -0.0005583
augmentation part 200.2330176 magnetization -0.0003479
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.043548 electrons x Angstroem
Tr[quadrupol] -14339.238961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction 1.930158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71830E-04 rms(broyden)= 0.63286E-04
rms(prec ) = 0.66722E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2085
12.0482 6.6801 4.5245 3.2183 2.1076 2.1076 1.8521 1.2957 1.1946 1.1660
1.1660 0.7642 0.7642 0.8495 0.0394 0.7215 0.7215 0.6379 0.6379 0.6041
0.4613 0.4613 0.5052 0.5052 0.3661 0.3661 0.1677 0.1665 0.1858 0.2085
0.3264 0.3248 0.3079 0.2797 0.2797 0.2723 0.2531 0.2531 0.2647 0.2456
0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.58242942
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403791.37871312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89678261
PAW double counting = 61541.62561940 -59919.95637721
entropy T*S EENTRO = -0.00089647
eigenvalues EBANDS = -2583.26368682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80564625 eV
energy without entropy = -416.80474978 energy(sigma->0) = -416.80534743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2775
total energy-change (2. order) :-0.1419642E-04 (-0.2263919E-07)
number of electron 674.0000010 magnetization -0.0004056
augmentation part 200.2330168 magnetization -0.0002689
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.043694 electrons x Angstroem
Tr[quadrupol] -14339.185205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 0.893679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61335E-04 rms(broyden)= 0.51066E-04
rms(prec ) = 0.57731E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
12.1521 7.4838 4.5955 3.2975 2.4112 2.0157 2.0157 1.4138 1.2160 1.2160
1.1957 0.8003 0.8003 0.8660 0.7356 0.7356 0.7090 0.6356 0.6356 0.0471
0.5407 0.5407 0.4328 0.4328 0.4382 0.3629 0.3629 0.1676 0.1665 0.1848
0.1876 0.2194 0.3232 0.3055 0.3055 0.2556 0.2556 0.2459 0.2475 0.2737
0.2787 0.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.54595007
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403791.37378801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89674686
PAW double counting = 61541.62271205 -59919.95346495
entropy T*S EENTRO = -0.00089630
eigenvalues EBANDS = -2582.23211611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80566045 eV
energy without entropy = -416.80476414 energy(sigma->0) = -416.80536168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2795
total energy-change (2. order) :-0.1154244E-04 (-0.2262579E-07)
number of electron 674.0000010 magnetization -0.0006160
augmentation part 200.2330144 magnetization -0.0005416
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.043626 electrons x Angstroem
Tr[quadrupol] -14339.171300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 0.631967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13553E-03 rms(broyden)= 0.13120E-03
rms(prec ) = 0.18948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2377
12.1491 7.6737 4.6404 3.4692 2.5496 2.0216 2.0216 1.6447 1.2180 1.2180
1.1872 1.0179 0.8182 0.8182 0.7414 0.7414 0.7436 0.0421 0.6514 0.6514
0.5448 0.5448 0.4927 0.4308 0.4308 0.3680 0.3680 0.1676 0.1664 0.1852
0.1852 0.3392 0.2163 0.3147 0.3089 0.2971 0.2862 0.2779 0.2736 0.2551
0.2551 0.2453 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.28423802
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403791.36657673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89670849
PAW double counting = 61541.62312452 -59919.95389919
entropy T*S EENTRO = -0.00089682
eigenvalues EBANDS = -2581.97756623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80567199 eV
energy without entropy = -416.80477517 energy(sigma->0) = -416.80537305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2451
total energy-change (2. order) :-0.5006950E-05 (-0.1267282E-07)
number of electron 674.0000010 magnetization -0.0006160
augmentation part 200.2330144 magnetization -0.0005416
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.043613 electrons x Angstroem
Tr[quadrupol] -14339.164589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 0.501653 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15392485
Ewald energy TEWEN = 353923.73856264
-Hartree energ DENC = -403791.36782605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89670547
PAW double counting = 61541.61744012 -59919.94822367
entropy T*S EENTRO = -0.00089665
eigenvalues EBANDS = -2581.84599701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80567700 eV
energy without entropy = -416.80478035 energy(sigma->0) = -416.80537811
--------------------------------------------------------------------------------------------------------
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 -73.9374 2 -73.9275 3 -73.9319 4 -73.9427 5 -73.9356
6 -73.9398 7 -73.9354 8 -73.9372 9 -73.9480 10 -73.9272
11 -73.9378 12 -73.9256 13 -73.9436 14 -73.9385 15 -73.9423
16 -73.9310 17 -74.4514 18 -74.4636 19 -74.4452 20 -74.4507
21 -74.4502 22 -74.4584 23 -74.4438 24 -74.4646 25 -74.4517
26 -74.4498 27 -74.4564 28 -74.4506 29 -74.4627 30 -74.4592
31 -74.4595 32 -74.4585 33 -74.4651 34 -74.4489 35 -74.4766
36 -74.4551 37 -74.4503 38 -74.4422 39 -74.4533 40 -74.4553
41 -74.4476 42 -74.4469 43 -74.4527 44 -74.4458 45 -74.4360
46 -74.4522 47 -74.4811 48 -74.4439 49 -73.9352 50 -73.9282
51 -73.9718 52 -73.9424 53 -74.0166 54 -73.9046 55 -73.9497
56 -73.9403 57 -73.9404 58 -73.9345 59 -73.9346 60 -73.9409
61 -73.9436 62 -73.9690 63 -73.9151 64 -73.9422 65 -40.5574
66 -39.9543 67 -39.7632 68 -40.2686 69 -76.4307 70 -76.4371
71 -76.5838 72 -76.0847 73 -94.9464
E-fermi : -0.2868 XC(G=0): -5.1295 alpha+bet : -5.3831
Fermi energy: -0.2868437651
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3253 1.00000
2 -21.0825 1.00000
3 -20.9438 1.00000
4 -20.2322 1.00000
5 -12.4517 1.00000
6 -9.8835 1.00000
7 -9.5883 1.00000
8 -8.8081 1.00000
9 -8.5210 1.00000
10 -8.0470 1.00000
11 -8.0428 1.00000
12 -8.0421 1.00000
13 -8.0407 1.00000
14 -8.0386 1.00000
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16 -7.4304 1.00000
17 -7.3635 1.00000
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20 -7.1109 1.00000
21 -7.1083 1.00000
22 -6.9769 1.00000
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27 -6.9500 1.00000
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32 -6.5092 1.00000
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35 -6.2467 1.00000
36 -6.2136 1.00000
37 -6.2084 1.00000
38 -6.2067 1.00000
39 -6.2025 1.00000
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41 -6.1996 1.00000
42 -6.1982 1.00000
43 -6.1959 1.00000
44 -6.1950 1.00000
45 -6.1941 1.00000
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48 -6.1853 1.00000
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50 -6.1248 1.00000
51 -6.1090 1.00000
52 -6.1000 1.00000
53 -6.0825 1.00000
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55 -6.0405 1.00000
56 -6.0366 1.00000
57 -6.0347 1.00000
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60 -5.9061 1.00000
61 -5.8481 1.00000
62 -5.8443 1.00000
63 -5.8422 1.00000
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66 -5.7229 1.00000
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68 -5.7166 1.00000
69 -5.7150 1.00000
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72 -5.5220 1.00000
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81 -5.2405 1.00000
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84 -5.2055 1.00000
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91 -5.1609 1.00000
92 -5.1605 1.00000
93 -5.1482 1.00000
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107 -4.6912 1.00000
108 -4.6896 1.00000
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199 -3.1273 1.00000
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202 -3.0856 1.00000
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206 -3.0359 1.00000
207 -3.0192 1.00000
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255 -1.8753 1.00000
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260 -1.8282 1.00000
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264 -1.8004 1.00000
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270 -1.6242 1.00000
271 -1.6200 1.00000
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273 -1.6124 1.00000
274 -1.6073 1.00000
275 -1.5630 1.00000
276 -1.5556 1.00000
277 -1.5541 1.00000
278 -1.5516 1.00000
279 -1.5441 1.00000
280 -1.5181 1.00000
281 -1.5096 1.00000
282 -1.5016 1.00000
283 -1.5003 1.00000
284 -1.4943 1.00000
285 -1.4852 1.00000
286 -1.4742 1.00000
287 -1.4612 1.00000
288 -1.3685 1.00000
289 -1.3476 1.00000
290 -1.3473 1.00000
291 -1.3404 1.00000
292 -1.3369 1.00000
293 -1.3306 1.00000
294 -1.3245 1.00000
295 -1.2322 1.00000
296 -1.2282 1.00000
297 -1.2234 1.00000
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| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71891
E6 (eV) : -19.9448
E8 (eV) : -17.7741
% 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 389398.16361388851.48939************ -352.28906 -215.25635 -37.70166
Hartree399636.33422399224.71828************ -241.92564 -172.84777 10.02320
E(xc) -2991.25227 -2991.57831 -3009.47045 -0.44258 -0.20378 -0.23638
Local ************************807247.97226 572.25647 386.16129 20.41958
n-local 307.30129 299.92727 238.41440 0.97362 2.17414 1.10722
augment 3336.44741 3338.81969 3449.77356 0.89140 -1.18898 -0.48121
Kinetic 9869.98510 9877.17926 10139.66083 20.64713 1.92789 7.44203
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69446 -39.62290 -26.78335 0.02523 0.01679 -0.01718
-------------------------------------------------------------------------------------
Total -66.50386 -65.99011 -2.63510 0.13657 0.78323 0.55561
in kB -34.45279 -34.18664 -1.36513 0.07075 0.40576 0.28784
external pressure = -23.33 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
-----------------------------------------------------------------------------------------------
-.416E+00 0.247E+00 0.287E+04 0.405E+00 -.213E+00 -.287E+04 0.127E-01 -.361E-01 -.103E+01 -.140E-03 -.246E-03 -.118E-02
0.552E+00 -.317E+00 0.288E+04 -.536E+00 0.315E+00 -.287E+04 -.135E-01 0.523E-03 -.986E+00 -.828E-04 -.457E-04 -.123E-02
0.363E+00 -.564E+00 0.287E+04 -.329E+00 0.575E+00 -.287E+04 -.343E-01 -.126E-01 -.103E+01 0.701E-04 -.196E-03 -.116E-02
0.139E+01 -.133E+01 0.287E+04 -.138E+01 0.134E+01 -.287E+04 -.120E-01 -.127E-01 -.102E+01 0.820E-04 0.533E-04 -.118E-02
0.947E+00 0.146E+01 0.287E+04 -.958E+00 -.143E+01 -.287E+04 0.150E-01 -.272E-01 -.104E+01 -.182E-03 -.115E-03 -.106E-02
0.865E+00 0.151E+01 0.287E+04 -.850E+00 -.148E+01 -.287E+04 -.134E-01 -.348E-01 -.108E+01 0.203E-04 0.259E-03 -.106E-02
-.395E+00 0.215E+01 0.287E+04 0.410E+00 -.212E+01 -.287E+04 -.155E-01 -.378E-01 -.105E+01 0.141E-04 -.728E-05 -.104E-02
0.163E+01 0.662E+00 0.287E+04 -.162E+01 -.662E+00 -.287E+04 -.103E-01 0.187E-02 -.104E+01 -.123E-03 0.102E-03 -.110E-02
-.356E+00 -.184E+01 0.287E+04 0.356E+00 0.185E+01 -.287E+04 0.339E-02 -.706E-02 -.102E+01 0.662E-04 0.153E-03 -.124E-02
-.288E+00 -.137E+01 0.288E+04 0.256E+00 0.138E+01 -.288E+04 0.362E-01 -.144E-01 -.103E+01 -.116E-03 -.171E-03 -.123E-02
-.168E+01 -.755E+00 0.287E+04 0.166E+01 0.749E+00 -.287E+04 0.270E-01 0.593E-02 -.991E+00 -.647E-04 0.360E-04 -.127E-02
0.236E+00 -.178E+01 0.288E+04 -.235E+00 0.179E+01 -.288E+04 0.123E-02 -.206E-01 -.102E+01 0.185E-03 -.116E-03 -.123E-02
-.163E+01 0.111E+01 0.287E+04 0.162E+01 -.111E+01 -.287E+04 0.497E-02 0.279E-02 -.107E+01 0.990E-04 0.271E-03 -.114E-02
-.930E+00 0.111E+01 0.288E+04 0.941E+00 -.109E+01 -.287E+04 -.121E-01 -.209E-01 -.105E+01 0.201E-03 0.125E-04 -.114E-02
-.851E+00 0.785E+00 0.287E+04 0.849E+00 -.791E+00 -.287E+04 0.277E-02 0.505E-02 -.993E+00 0.499E-05 0.117E-03 -.120E-02
0.518E+00 0.442E+00 0.288E+04 -.525E+00 -.425E+00 -.288E+04 0.999E-02 -.157E-01 -.104E+01 -.327E-04 -.102E-03 -.116E-02
0.394E+00 -.193E+01 0.106E+04 -.400E+00 0.195E+01 -.106E+04 0.924E-02 -.210E-01 -.371E+00 -.142E-03 -.209E-03 -.419E-02
-.167E+01 0.488E+00 0.107E+04 0.167E+01 -.464E+00 -.107E+04 -.289E-02 -.277E-01 -.429E+00 -.127E-03 -.306E-03 -.413E-02
-.232E+01 -.231E+01 0.107E+04 0.232E+01 0.236E+01 -.107E+04 -.721E-03 -.442E-01 -.368E+00 -.100E-03 -.257E-03 -.416E-02
0.367E+01 0.634E+00 0.108E+04 -.367E+01 -.597E+00 -.108E+04 -.217E-02 -.392E-01 -.319E+00 -.215E-03 -.279E-03 -.415E-02
-.315E+00 0.140E+01 0.106E+04 0.311E+00 -.141E+01 -.106E+04 0.420E-02 0.105E-01 -.384E+00 -.586E-04 0.998E-04 -.417E-02
0.254E+01 0.374E+01 0.107E+04 -.251E+01 -.376E+01 -.107E+04 -.351E-01 0.101E-01 -.379E+00 -.155E-03 0.587E-04 -.414E-02
0.665E+00 -.122E+01 0.107E+04 -.641E+00 0.124E+01 -.107E+04 -.296E-01 -.217E-01 -.349E+00 -.152E-03 0.152E-03 -.411E-02
0.160E+01 0.220E+01 0.106E+04 -.154E+01 -.221E+01 -.106E+04 -.650E-01 0.689E-02 -.429E+00 -.172E-03 0.943E-04 -.408E-02
-.328E+01 0.460E+00 0.108E+04 0.326E+01 -.411E+00 -.108E+04 0.177E-01 -.467E-01 -.404E+00 0.174E-03 -.156E-03 -.417E-02
-.664E+00 -.531E+01 0.107E+04 0.670E+00 0.533E+01 -.107E+04 -.403E-02 -.164E-01 -.340E+00 0.183E-03 -.891E-04 -.420E-02
0.120E+01 0.739E+00 0.108E+04 -.120E+01 -.744E+00 -.108E+04 -.930E-03 0.869E-02 -.330E+00 0.167E-03 -.148E-03 -.417E-02
0.245E+01 -.514E+01 0.107E+04 -.245E+01 0.513E+01 -.107E+04 0.282E-02 0.137E-02 -.356E+00 0.586E-04 -.510E-04 -.421E-02
-.261E+01 0.347E+01 0.106E+04 0.261E+01 -.348E+01 -.106E+04 -.372E-02 0.791E-02 -.394E+00 0.138E-03 0.245E-03 -.408E-02
-.371E+00 0.510E+00 0.106E+04 0.353E+00 -.530E+00 -.106E+04 0.227E-01 0.185E-01 -.424E+00 0.908E-04 0.294E-03 -.416E-02
-.113E+01 0.496E+01 0.107E+04 0.108E+01 -.496E+01 -.107E+04 0.480E-01 0.289E-02 -.421E+00 0.189E-03 0.196E-03 -.413E-02
0.169E+00 -.253E+01 0.105E+04 -.162E+00 0.243E+01 -.105E+04 -.581E-02 0.980E-01 -.512E+00 0.120E-03 0.355E-03 -.413E-02
0.856E+01 0.169E+02 -.742E+03 -.852E+01 -.169E+02 0.742E+03 -.426E-01 0.189E-02 0.310E+00 0.104E-03 -.271E-04 -.427E-02
0.145E+02 -.503E+01 -.732E+03 -.145E+02 0.503E+01 0.732E+03 0.133E-01 0.699E-02 0.389E+00 -.417E-04 -.266E-03 -.435E-02
0.957E+01 0.946E+01 -.761E+03 -.962E+01 -.945E+01 0.761E+03 0.454E-01 -.883E-02 0.407E+00 -.236E-03 -.114E-03 -.436E-02
0.246E+01 -.340E+01 -.762E+03 -.249E+01 0.337E+01 0.762E+03 0.288E-01 0.355E-01 0.422E+00 -.242E-03 -.311E-03 -.432E-02
0.280E+01 0.135E+02 -.777E+03 -.278E+01 -.135E+02 0.777E+03 -.209E-01 0.659E-02 0.376E+00 0.814E-04 0.257E-03 -.420E-02
-.389E+01 -.572E+01 -.779E+03 0.388E+01 0.571E+01 0.779E+03 0.129E-01 0.122E-01 0.400E+00 -.134E-03 -.119E-03 -.420E-02
0.254E+01 0.591E+01 -.779E+03 -.255E+01 -.593E+01 0.779E+03 0.253E-03 0.144E-01 0.394E+00 -.146E-03 0.106E-03 -.423E-02
0.695E+01 -.599E+01 -.772E+03 -.693E+01 0.605E+01 0.771E+03 -.197E-01 -.671E-01 0.399E+00 -.926E-04 0.658E-04 -.426E-02
-.151E+02 -.733E+01 -.747E+03 0.151E+02 0.731E+01 0.746E+03 -.285E-01 0.310E-01 0.435E+00 0.160E-04 -.287E-03 -.435E-02
-.788E+01 0.137E+02 -.742E+03 0.797E+01 -.137E+02 0.742E+03 -.103E+00 0.108E-01 0.477E+00 0.201E-03 0.529E-04 -.432E-02
-.250E+01 -.790E+01 -.722E+03 0.247E+01 0.791E+01 0.722E+03 0.342E-01 -.925E-02 0.319E+00 0.267E-03 -.224E-03 -.440E-02
-.957E+01 0.540E+01 -.771E+03 0.954E+01 -.546E+01 0.771E+03 0.156E-01 0.706E-01 0.385E+00 -.695E-04 -.341E-04 -.439E-02
-.658E+01 -.149E+02 -.756E+03 0.658E+01 0.150E+02 0.756E+03 0.697E-03 -.962E-01 0.450E+00 0.275E-04 -.753E-06 -.430E-02
-.184E+01 -.172E+01 -.784E+03 0.181E+01 0.172E+01 0.784E+03 0.236E-01 -.544E-02 0.384E+00 -.579E-04 0.276E-03 -.432E-02
0.381E+01 -.190E+02 -.776E+03 -.381E+01 0.189E+02 0.776E+03 -.360E-02 0.127E+00 0.171E+00 0.198E-03 0.180E-03 -.433E-02
-.334E+01 0.600E+01 -.782E+03 0.336E+01 -.599E+01 0.782E+03 -.218E-01 -.924E-02 0.378E+00 0.122E-03 0.445E-03 -.430E-02
0.115E+02 0.586E+02 -.243E+04 -.113E+02 -.590E+02 0.243E+04 -.209E+00 0.395E+00 0.944E+00 0.161E-03 -.175E-03 -.134E-02
0.264E+02 0.576E+02 -.260E+04 -.263E+02 -.578E+02 0.260E+04 -.189E-01 0.141E+00 0.987E+00 0.397E-04 0.978E-04 -.121E-02
0.675E+02 0.562E+02 -.250E+04 -.680E+02 -.571E+02 0.250E+04 0.491E+00 0.855E+00 0.215E+01 -.362E-04 -.199E-03 -.133E-02
-.900E+01 0.658E+02 -.258E+04 0.902E+01 -.659E+02 0.258E+04 -.201E-01 0.425E-01 0.862E+00 0.545E-04 0.224E-03 -.126E-02
0.230E+02 -.810E+02 -.245E+04 -.226E+02 0.819E+02 0.245E+04 -.403E+00 -.849E+00 0.241E+01 0.120E-03 -.114E-03 -.120E-02
0.131E+02 -.247E+02 -.262E+04 -.131E+02 0.248E+02 0.262E+04 0.634E-01 -.980E-01 0.911E+00 0.101E-04 0.266E-03 -.115E-02
0.527E+02 -.256E+02 -.256E+04 -.531E+02 0.258E+02 0.256E+04 0.393E+00 -.231E+00 0.123E+01 -.187E-03 -.148E-03 -.125E-02
0.884E+01 0.692E+01 -.264E+04 -.886E+01 -.688E+01 0.264E+04 0.204E-01 -.327E-01 0.985E+00 -.882E-04 0.939E-04 -.117E-02
0.105E+02 0.154E+02 -.264E+04 -.106E+02 -.155E+02 0.263E+04 0.478E-01 0.111E+00 0.982E+00 -.933E-04 0.457E-04 -.130E-02
-.359E+01 0.122E+02 -.261E+04 0.346E+01 -.122E+02 0.261E+04 0.114E+00 0.179E-01 0.999E+00 -.152E-03 -.121E-03 -.135E-02
-.285E+02 0.181E+02 -.263E+04 0.284E+02 -.182E+02 0.262E+04 0.177E-01 0.271E-01 0.958E+00 -.194E-05 0.189E-03 -.136E-02
-.770E+02 0.228E+02 -.252E+04 0.770E+02 -.229E+02 0.252E+04 -.484E-01 0.690E-01 0.497E+00 0.258E-04 -.110E-03 -.138E-02
-.149E+02 -.256E+02 -.263E+04 0.150E+02 0.256E+02 0.263E+04 -.224E-01 -.399E-01 0.100E+01 -.399E-04 0.246E-04 -.123E-02
-.452E+02 -.793E+02 -.247E+04 0.455E+02 0.792E+02 0.247E+04 -.275E+00 0.103E+00 0.413E+00 0.143E-03 -.117E-03 -.135E-02
-.644E+01 -.544E+02 -.261E+04 0.652E+01 0.545E+02 0.261E+04 -.815E-01 -.172E+00 0.101E+01 0.116E-03 0.202E-03 -.124E-02
-.381E+02 -.284E+02 -.261E+04 0.382E+02 0.285E+02 0.260E+04 -.375E-01 -.481E-01 0.984E+00 -.762E-04 -.158E-03 -.127E-02
-.714E+01 0.210E+02 -.210E+03 0.583E+01 -.202E+02 0.201E+03 0.152E+01 -.155E+01 0.812E+01 -.183E-05 0.205E-06 0.127E-03
-.415E+02 -.685E+01 -.235E+03 0.445E+02 0.589E+01 0.229E+03 -.245E+01 0.473E+00 0.631E+01 0.612E-05 -.179E-04 0.129E-03
-.270E+02 0.385E+02 -.318E+03 0.337E+02 -.427E+02 0.322E+03 -.636E+01 0.406E+01 -.359E+01 0.385E-04 -.275E-04 0.152E-03
0.243E+02 -.905E+02 -.337E+03 -.249E+02 0.986E+02 0.341E+03 0.458E+00 -.778E+01 -.351E+01 0.819E-05 0.166E-04 0.151E-03
-.720E+02 -.205E+03 -.167E+04 0.550E+02 0.230E+03 0.167E+04 0.162E+02 -.239E+02 -.251E+01 0.342E-04 -.634E-04 0.798E-03
0.167E+03 -.620E+01 -.181E+04 -.196E+03 -.129E+02 0.178E+04 0.283E+02 0.191E+02 0.274E+02 0.507E-04 -.104E-03 0.886E-03
-.188E+03 0.247E+03 -.169E+04 0.211E+03 -.277E+03 0.171E+04 -.241E+02 0.297E+02 -.237E+02 -.298E-04 0.173E-04 0.716E-03
0.266E+03 0.477E+02 -.169E+04 -.316E+03 -.513E+02 0.170E+04 0.490E+02 0.274E+01 -.985E+01 0.374E-04 -.505E-04 0.765E-03
-.175E+03 -.581E+02 -.178E+04 0.178E+03 0.658E+02 0.179E+04 -.168E+01 -.707E+01 -.185E+02 0.785E-05 -.450E-04 0.731E-03
-----------------------------------------------------------------------------------------------
-.608E+02 -.159E+02 0.193E+02 -.597E-12 -.711E-13 0.216E-10 0.608E+02 0.159E+02 -.192E+02 0.141E-03 -.266E-03 -.170E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00076 6.36596 0.02074 0.001513 -0.002840 -0.002631
9.61777 8.76682 0.01679 0.001939 -0.001276 0.006700
8.23165 6.36689 0.02242 -0.000353 -0.002155 -0.012087
6.84372 8.76693 0.02945 0.000967 -0.001305 -0.004531
12.38538 3.96450 0.02140 0.003972 -0.000800 -0.001340
11.00264 1.56224 0.03143 0.001296 -0.000165 0.000433
9.61705 3.96466 0.02469 -0.000228 -0.001575 -0.009388
2.68733 1.56466 0.01949 -0.000282 0.001676 -0.005808
15.15925 8.76649 0.03409 0.003805 -0.001499 0.002401
13.77101 6.36776 0.01788 0.004168 -0.002241 -0.000921
12.38605 8.76624 0.02383 0.002882 0.000278 0.006711
5.45824 6.36668 0.01891 0.003029 -0.003467 -0.005771
8.23005 1.56263 0.02764 0.001054 0.002283 -0.001966
6.84622 3.96376 0.02238 -0.000576 0.001802 -0.002665
5.45915 1.56308 0.02523 0.001348 -0.000633 -0.005597
4.07227 3.96404 0.01609 0.002426 0.001556 -0.008441
12.38632 7.16073 2.31806 0.002641 -0.003326 -0.006580
11.00172 4.75684 2.31955 -0.000027 -0.003869 -0.012662
9.61696 7.16389 2.31592 -0.004741 -0.002146 -0.007072
13.77192 4.75955 2.30658 0.004171 -0.002338 -0.001569
11.00205 9.56021 2.32400 0.000203 0.000907 -0.002194
4.07433 2.35957 2.31625 -0.008500 -0.001493 -0.021570
8.23342 9.56447 2.31575 -0.005888 -0.001661 -0.006598
12.39027 2.35522 2.32134 0.000943 0.003737 -0.000534
8.23079 4.75984 2.31537 -0.005913 0.002450 -0.002392
6.84199 7.16036 2.31802 0.003017 -0.000854 0.000989
5.45735 4.75805 2.30834 0.000340 0.003661 -0.005456
15.15951 7.15818 2.32002 0.003679 -0.000439 -0.001685
9.61829 2.35407 2.32317 0.001183 0.002781 -0.004113
13.77201 9.55970 2.32788 0.004687 -0.001896 -0.003430
6.84459 2.35789 2.32218 -0.001789 0.000068 -0.010238
16.54588 9.55235 2.33815 0.001522 -0.003398 -0.001966
5.45956 3.14967 4.57093 -0.002917 -0.002550 -0.021844
4.06725 5.55026 4.55458 0.006820 0.004670 0.013577
2.67917 3.14971 4.56869 -0.003499 0.001024 -0.004368
12.38181 5.54906 4.56841 0.000219 -0.001157 -0.010456
6.84540 0.75467 4.58679 0.001755 0.003315 -0.007872
11.00037 7.95492 4.58148 0.000597 -0.001467 -0.010118
4.07085 0.75666 4.58112 -0.001686 -0.006394 -0.007975
13.77219 7.96016 4.57834 -0.001428 -0.004715 -0.000650
9.61912 5.55127 4.56934 -0.023399 0.006383 0.020295
8.23996 3.14933 4.57307 -0.010967 0.006819 0.005138
6.84262 5.55329 4.56172 0.003308 -0.000386 0.036429
11.00148 3.14458 4.58224 -0.013605 0.014607 0.004545
8.22915 7.96733 4.56680 0.002569 -0.042881 0.033784
1.29732 0.75143 4.58741 -0.003137 -0.003139 -0.012380
5.45776 7.94445 4.59971 -0.000885 -0.016574 0.014264
9.61747 0.74943 4.59253 -0.003597 0.000838 -0.005843
6.84950 3.93243 6.84797 0.004443 -0.008391 -0.001952
5.45388 1.54072 6.88376 0.014952 0.016317 -0.021154
4.04798 3.92953 6.83273 0.024416 -0.022422 -0.026621
8.22905 1.54423 6.89091 -0.004204 0.009398 -0.014595
5.45111 6.33787 6.86632 0.002608 -0.023255 0.017491
15.15111 8.75083 6.89450 -0.000275 -0.001950 -0.013348
13.75062 6.35467 6.84078 -0.004612 -0.004957 -0.005583
12.38213 8.75208 6.88667 -0.004868 0.006811 -0.017185
2.67673 1.54131 6.88352 0.001765 -0.005225 -0.020344
12.37529 3.94629 6.87708 -0.011329 -0.002380 -0.019769
10.99621 1.54575 6.89429 -0.010416 0.009235 -0.027303
9.61830 3.94601 6.88494 -0.032860 0.009055 0.027710
9.61374 8.75302 6.88090 -0.014579 -0.027672 -0.024817
8.24058 6.35870 6.84259 -0.015554 -0.026402 0.010957
6.84510 8.75327 6.88810 0.004630 -0.030095 -0.024398
10.99901 6.35163 6.87905 -0.021532 -0.012325 -0.023537
8.40653 3.47468 9.62200 0.202911 -0.785512 -1.051149
8.15965 5.29230 8.83954 0.583656 -0.489961 0.117263
5.51497 4.87878 9.61415 0.318761 -0.105691 0.378219
4.73186 6.20685 9.59806 -0.085865 0.375121 0.312736
7.77211 5.40382 9.75953 -0.830148 1.237489 0.782717
4.76424 5.33183 9.18874 -0.328460 0.034264 -0.462397
8.59711 3.28177 10.55320 -0.828057 0.161165 1.011234
6.32309 4.47060 11.38876 -0.528136 -0.878025 0.133325
7.75167 4.58892 11.20347 1.590119 0.625189 -0.952049
-----------------------------------------------------------------------------------
total drift: -0.000332 -0.000069 -0.001684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.5245831951 eV
energy without entropy= -454.5236865470 energy(sigma->0) = -454.52428431
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.791
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 0.214 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 0.273 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 0.273 7.197 7.836
23 0.365 0.273 7.199 7.837
24 0.366 0.274 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 7.197 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 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.197 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 0.272 7.198 7.836
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.197 7.837
44 0.365 0.273 7.199 7.837
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 7.830
48 0.365 0.273 7.198 7.836
49 0.375 0.216 7.216 7.807
50 0.375 0.214 7.204 7.792
51 0.369 0.213 7.211 7.792
52 0.375 0.215 7.202 7.792
53 0.360 0.216 7.202 7.778
54 0.374 0.212 7.207 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.215 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 0.376 0.218 7.206 7.800
61 0.376 0.215 7.202 7.792
62 0.380 0.223 7.212 7.815
63 0.374 0.212 7.205 7.791
64 0.375 0.215 7.203 7.792
65 1.186 0.682 0.380 2.248
66 1.112 0.670 0.328 2.110
67 1.165 0.663 0.358 2.186
68 1.187 0.640 0.360 2.187
69 0.148 0.640 0.000 0.789
70 0.147 0.641 0.000 0.788
71 0.152 0.629 0.000 0.781
72 0.154 0.628 0.000 0.782
73 0.525 0.665 0.099 1.289
--------------------------------------------------
tot 29.46 21.46 462.36 513.28
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): 4973.089
User time (sec): 4692.581
System time (sec): 280.508
Elapsed time (sec): 4976.260
Maximum memory used (kb): 213332.
Average memory used (kb): N/A
Minor page faults: 127743
Major page faults: 0
Voluntary context switches: 3140