iterations/neb1_max2_image03_iter2_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 2024.09.26 03:28:53
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 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
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 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 26 2.79 23 2.79
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 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.80
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 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 28 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 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 10 2.77 3 2.77 16 2.77 14 2.78 26 2.80 27 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 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 16 2.77 14 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 19 2.77 40 2.77 36 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 17 2.77 29 2.77 24 2.77 19 2.78
44 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 17 2.77 39 2.77 38 2.77 31 2.77 22 2.77
37 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 35 2.76 33 2.76 27 2.77 31 2.77 23 2.77 39 2.77 21 2.77 24 2.77
20 2.77 15 2.80 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.76 20 2.77 22 2.77 18 2.77 29 2.77 46 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.77 18 2.77 42 2.77 31 2.77 27 2.77 29 2.77 26 2.78
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 25 2.78 19 2.78 47 2.78
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 31 2.77 20 2.77 26 2.77 28 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.994 0.746 0.080- 34 2.76 32 2.77 26 2.77 40 2.77 20 2.77 17 2.77 30 2.77 27 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.77 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.77
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 17 2.77 29 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.77 47 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 24 2.78
23 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.329 0.158- 49 2.76 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.78 42 2.78
35 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.76 27 2.76 36 2.77 35 2.77 33 2.78 47 2.78 40 2.78
43 2.78 53 2.79 55 2.80 51 2.80
35 0.078 0.328 0.157- 24 2.76 44 2.76 51 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 2.76 41 2.76 17 2.77 35 2.77 20 2.77 34 2.77 44 2.77 55 2.77
38 2.78 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 42 2.77 21 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 41 2.77 21 2.77 17 2.77 45 2.77 37 2.77 19 2.77 40 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 37 2.77 46 2.77 23 2.77
38 2.77 50 2.80 61 2.80 57 2.81
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 62 2.76 25 2.77 19 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.80 49 2.80
44 0.829 0.327 0.158- 46 2.76 24 2.76 35 2.76 48 2.76 29 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.79 61 2.82 63 2.82
46 0.078 0.079 0.158- 44 2.76 45 2.76 32 2.77 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.77 48 2.77 43 2.77 45 2.77 40 2.77 46 2.77 34 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.829 0.078 0.158- 42 2.76 44 2.76 40 2.76 32 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.410 0.235- 66 2.73 33 2.76 52 2.77 50 2.77 42 2.78 53 2.79 60 2.79 51 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.411 0.236- 58 2.75 57 2.76 35 2.76 55 2.78 50 2.78 33 2.79 53 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 49 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.662 0.235- 47 2.76 54 2.77 63 2.78 49 2.79 55 2.79 34 2.79 51 2.79 62 2.79
43 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 47 2.81
40 2.81
55 0.910 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 40 2.78 58 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.82
58 0.911 0.411 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.74 59 2.76 64 2.77 44 2.78 52 2.78 49 2.79 62 2.80 42 2.80
41 2.80
61 0.411 0.912 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.664 0.235- 66 2.28 61 2.75 64 2.75 41 2.76 45 2.76 63 2.76 43 2.79 53 2.79
60 2.80 49 2.82
63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.80
45 2.82
64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.563 0.377 0.323- 71 1.53 69 1.54 66 1.82
66 0.451 0.555 0.304- 69 0.79 65 1.82 62 2.28 49 2.73
67 0.246 0.503 0.328- 70 0.93 68 1.54
68 0.104 0.640 0.328- 70 0.93 67 1.54
69 0.437 0.525 0.327- 66 0.79 65 1.54
70 0.154 0.546 0.319- 67 0.93 68 0.93
71 0.594 0.372 0.375- 65 1.53
72 0.337 0.491 0.394- 73 1.25
73 0.467 0.440 0.396- 72 1.25
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660780070 0.663093170 0.000693100
0.411000900 0.913082800 0.000511180
0.410999240 0.663168380 0.000735280
0.160801610 0.913142790 0.000905980
0.910763020 0.412949920 0.000742780
0.911166180 0.162744250 0.001043140
0.661071330 0.412948300 0.000816570
0.161079260 0.163008310 0.000736320
0.910814940 0.913061690 0.001032190
0.910543420 0.663210560 0.000578110
0.660785280 0.912981790 0.000742260
0.160774760 0.663158380 0.000575670
0.661064640 0.162686610 0.000912080
0.411196300 0.412801650 0.000700710
0.411046760 0.162828120 0.000918760
0.160964400 0.412833100 0.000646580
0.744393840 0.745901500 0.079776380
0.744821340 0.495559880 0.079783510
0.494556110 0.746187610 0.079659340
0.994403840 0.495792590 0.079419340
0.494661990 0.995784900 0.079941540
0.244907950 0.246038650 0.079965680
0.244657970 0.996386510 0.079641070
0.995130580 0.245557910 0.079920110
0.494774120 0.495695590 0.079567710
0.244317040 0.745900020 0.079565320
0.244674810 0.495558950 0.079373490
0.994497150 0.745708730 0.079692950
0.744992760 0.245334920 0.079883660
0.744373450 0.995772830 0.080071750
0.494640550 0.245761030 0.079947890
0.994829530 0.995364370 0.080296320
0.328624980 0.328560150 0.157670990
0.077771400 0.578364230 0.156733830
0.077931100 0.328360590 0.157483540
0.827993260 0.578146450 0.157323280
0.578081600 0.078732770 0.157925740
0.577998360 0.828761130 0.157734150
0.327890110 0.079145230 0.157783840
0.827740500 0.829404780 0.157533260
0.578831880 0.578464750 0.157151640
0.579471400 0.328062780 0.157234850
0.328149900 0.578963340 0.156667320
0.829301930 0.327393790 0.157580970
0.327060820 0.830644850 0.156986100
0.077993840 0.078827990 0.157931830
0.078193740 0.828552310 0.157893950
0.828510680 0.078405260 0.158027370
0.412310170 0.410296440 0.235245340
0.411643220 0.160545030 0.237090920
0.159619700 0.410780790 0.235666200
0.662058260 0.160898770 0.236971870
0.161194560 0.662042110 0.235485560
0.910956250 0.911871840 0.237235930
0.909510720 0.662458600 0.235505430
0.661228190 0.911841380 0.237089880
0.161201250 0.161112130 0.237098260
0.910975590 0.411441780 0.236816390
0.911602650 0.161274120 0.237338100
0.663435100 0.411373350 0.236154370
0.411344210 0.912408050 0.236928550
0.412054120 0.664476480 0.234689140
0.161438230 0.912393540 0.237058560
0.661501110 0.662043370 0.236893140
0.562848210 0.376568330 0.323059850
0.451168510 0.555399010 0.304109190
0.246293880 0.503437970 0.328419740
0.104225740 0.639808940 0.327506990
0.437281010 0.525057390 0.326730200
0.153721170 0.546383450 0.319453080
0.593564100 0.372457480 0.374632770
0.337218670 0.491156910 0.394323200
0.466738890 0.439995970 0.395819360
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 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)
0.66078007 0.66309317 0.00069310
0.41100090 0.91308280 0.00051118
0.41099924 0.66316838 0.00073528
0.16080161 0.91314279 0.00090598
0.91076302 0.41294992 0.00074278
0.91116618 0.16274425 0.00104314
0.66107133 0.41294830 0.00081657
0.16107926 0.16300831 0.00073632
0.91081494 0.91306169 0.00103219
0.91054342 0.66321056 0.00057811
0.66078528 0.91298179 0.00074226
0.16077476 0.66315838 0.00057567
0.66106464 0.16268661 0.00091208
0.41119630 0.41280165 0.00070071
0.41104676 0.16282812 0.00091876
0.16096440 0.41283310 0.00064658
0.74439384 0.74590150 0.07977638
0.74482134 0.49555988 0.07978351
0.49455611 0.74618761 0.07965934
0.99440384 0.49579259 0.07941934
0.49466199 0.99578490 0.07994154
0.24490795 0.24603865 0.07996568
0.24465797 0.99638651 0.07964107
0.99513058 0.24555791 0.07992011
0.49477412 0.49569559 0.07956771
0.24431704 0.74590002 0.07956532
0.24467481 0.49555895 0.07937349
0.99449715 0.74570873 0.07969295
0.74499276 0.24533492 0.07988366
0.74437345 0.99577283 0.08007175
0.49464055 0.24576103 0.07994789
0.99482953 0.99536437 0.08029632
0.32862498 0.32856015 0.15767099
0.07777140 0.57836423 0.15673383
0.07793110 0.32836059 0.15748354
0.82799326 0.57814645 0.15732328
0.57808160 0.07873277 0.15792574
0.57799836 0.82876113 0.15773415
0.32789011 0.07914523 0.15778384
0.82774050 0.82940478 0.15753326
0.57883188 0.57846475 0.15715164
0.57947140 0.32806278 0.15723485
0.32814990 0.57896334 0.15666732
0.82930193 0.32739379 0.15758097
0.32706082 0.83064485 0.15698610
0.07799384 0.07882799 0.15793183
0.07819374 0.82855231 0.15789395
0.82851068 0.07840526 0.15802737
0.41231017 0.41029644 0.23524534
0.41164322 0.16054503 0.23709092
0.15961970 0.41078079 0.23566620
0.66205826 0.16089877 0.23697187
0.16119456 0.66204211 0.23548556
0.91095625 0.91187184 0.23723593
0.90951072 0.66245860 0.23550543
0.66122819 0.91184138 0.23708988
0.16120125 0.16111213 0.23709826
0.91097559 0.41144178 0.23681639
0.91160265 0.16127412 0.23733810
0.66343510 0.41137335 0.23615437
0.41134421 0.91240805 0.23692855
0.41205412 0.66447648 0.23468914
0.16143823 0.91239354 0.23705856
0.66150111 0.66204337 0.23689314
0.56284821 0.37656833 0.32305985
0.45116851 0.55539901 0.30410919
0.24629388 0.50343797 0.32841974
0.10422574 0.63980894 0.32750699
0.43728101 0.52505739 0.32673020
0.15372117 0.54638345 0.31945308
0.59356410 0.37245748 0.37463277
0.33721867 0.49115691 0.39432320
0.46673889 0.43999597 0.39581936
position of ions in cartesian coordinates (Angst):
11.00182517 6.36671320 0.02013623
9.61835355 8.76699772 0.01485101
8.23294726 6.36743533 0.02136166
6.84475184 8.76757372 0.02632090
12.38670450 3.96495368 0.02157955
11.00417189 1.56259484 0.03030573
9.61838897 3.96493813 0.02372333
2.68949777 1.56513022 0.02139187
15.15962431 8.76679503 0.02998761
13.77157695 6.36784032 0.01679549
12.38712780 8.76602787 0.02156444
5.45867829 6.36733931 0.01672460
8.23100185 1.56204140 0.02649812
6.84723681 3.96353006 0.02035732
5.45986332 1.56340012 0.02669219
4.07311535 3.96383203 0.01878471
12.38788636 7.16180039 2.31769626
11.00486997 4.75813622 2.31790340
9.61954672 7.16454748 2.31429597
13.77325596 4.76037059 2.30732339
11.00435049 9.56106494 2.32249456
4.07917245 2.36234905 2.32319588
8.23591616 9.56684132 2.31376518
12.39415002 2.35773321 2.32187196
8.23337400 4.75943924 2.31163389
6.84357719 7.16178618 2.31156446
5.45979075 4.75812729 2.30599133
15.15968789 7.15994950 2.31527242
9.61966114 2.35559216 2.32081300
13.77280932 9.56094905 2.32627747
6.84639359 2.35968347 2.32267904
16.54732630 9.55702721 2.33280177
5.46478845 3.15468223 4.58072256
4.06837636 5.55318520 4.55349580
2.68426447 3.15276615 4.57527669
12.38480310 5.55109417 4.57062075
6.84558342 0.75595556 4.58812366
11.00240463 7.95738014 4.58255751
4.07402209 0.75991581 4.58400113
13.77483855 7.96356017 4.57672117
9.62414052 5.55415034 4.56563419
8.24314023 3.14990672 4.56805164
6.84761864 5.55893757 4.55156353
11.00927757 3.14348339 4.57810726
8.23072777 7.97546675 4.56082486
1.30168878 0.75686981 4.58830059
5.45996370 7.95537515 4.58720009
9.62024980 0.75281096 4.59107626
6.84569867 3.93947620 6.83444454
5.45382002 1.54147895 6.88806309
4.04682992 3.94412670 6.84667154
8.23210721 1.54487539 6.88460440
5.45714458 6.35662140 6.84142351
15.15459512 8.75537065 6.89227598
13.75595906 6.36062035 6.84200078
12.38571649 8.75507818 6.88803287
2.68033888 1.54692398 6.88827633
12.38070095 3.95047322 6.88008733
11.00086139 1.54847933 6.89524426
9.63586520 3.94981619 6.86085405
9.61841935 8.76051909 6.88334585
8.25189400 6.37999510 6.81828559
6.84765655 8.76037977 6.88712295
11.00399976 6.35663350 6.88231710
8.32772865 3.61563452 9.38566786
8.08088588 5.33268380 8.83510548
5.52141816 4.83377798 9.54138560
4.70228858 6.14314881 9.51486801
7.75871934 5.04135763 9.49230038
4.73313996 5.24612057 9.28088249
8.64548433 3.57616404 10.88398558
6.46141270 4.71586094 11.45604007
7.61378222 4.22463731 11.49950712
--------------------------------------------------------------------------------------------------------
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 : 9024
total energy-change (2. order) : 0.4246694E+04 (-0.2540986E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14399.336417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005123 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742621
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403891.41642946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16708559
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00179918
eigenvalues EBANDS = 2450.82343275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4246.69353689 eV
energy without entropy = 4246.69533607 energy(sigma->0) = 4246.69413661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4343734E+04 (-0.3945878E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14399.336417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005123 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742621
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403891.41642946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16708559
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00052903
eigenvalues EBANDS = -1892.91301330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.04058096 eV
energy without entropy = -97.04110999 energy(sigma->0) = -97.04075730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3241478E+03 (-0.3029831E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14399.336417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005123 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742621
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403891.41642946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16708559
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00426641
eigenvalues EBANDS = -2217.06454704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.18837732 eV
energy without entropy = -421.19264373 energy(sigma->0) = -421.18979945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) :-0.8390620E+01 (-0.8273582E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14399.336417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005123 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742621
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403891.41642946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16708559
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00511324
eigenvalues EBANDS = -2225.45601362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.57899706 eV
energy without entropy = -429.58411030 energy(sigma->0) = -429.58070148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.2914641E+00 (-0.2907157E+00)
number of electron 674.0000009 magnetization 69.8511845
augmentation part 188.5639555 magnetization 53.9294169
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14399.336417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10787E+02 rms(broyden)= 0.10787E+02
rms(prec ) = 0.10858E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742621
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403891.41642946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16708559
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00575268
eigenvalues EBANDS = -2225.74811715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.87046116 eV
energy without entropy = -429.87621384 energy(sigma->0) = -429.87237872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.5129251E+02 (-0.1101149E+02)
number of electron 674.0000010 magnetization 67.0687386
augmentation part 199.8911667 magnetization 49.5107072
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.622497 electrons x Angstroem
Tr[quadrupol] -14388.147732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011336 eV
added-field ion interaction 7.105707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75619E+01 rms(broyden)= 0.75611E+01
rms(prec ) = 0.80982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9379
0.9379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.74667422
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403109.29426347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.86013378
PAW double counting = 52722.92606834 -51014.96086850
entropy T*S EENTRO = 0.01288847
eigenvalues EBANDS = -2880.48048449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.57795438 eV
energy without entropy = -378.59084285 energy(sigma->0) = -378.58225054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11781
total energy-change (2. order) :-0.4962072E+03 (-0.5724662E+02)
number of electron 674.0000008 magnetization 65.5707630
augmentation part 180.4610071 magnetization 47.4569967
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -7.355693 electrons x Angstroem
Tr[quadrupol] -14409.021353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.582889 eV
added-field ion interaction -149.803964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15108E+02 rms(broyden)= 0.15107E+02
rms(prec ) = 0.20597E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
1.1131 0.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1202.26545066
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -404040.84479825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.81859151
PAW double counting = 57378.15513105 -55703.85934616
entropy T*S EENTRO = 0.01118856
eigenvalues EBANDS = -2240.94327369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -874.78515905 eV
energy without entropy = -874.79634761 energy(sigma->0) = -874.78888857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10039
total energy-change (2. order) : 0.3670444E+03 (-0.1323648E+02)
number of electron 674.0000009 magnetization 62.7541235
augmentation part 195.3478290 magnetization 49.9953279
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 2.127390 electrons x Angstroem
Tr[quadrupol] -14405.189058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.132403 eV
added-field ion interaction 56.020473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94635E+01 rms(broyden)= 0.94631E+01
rms(prec ) = 0.10762E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6546
1.4715 0.3324 0.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.54037426
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403741.62198358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.97367835
PAW double counting = 59553.04215718 -57903.45497643
entropy T*S EENTRO = -0.00598631
eigenvalues EBANDS = -2355.82592136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -507.74076062 eV
energy without entropy = -507.73477431 energy(sigma->0) = -507.73876518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) : 0.1041900E+03 (-0.8049276E+01)
number of electron 674.0000009 magnetization 60.3401385
augmentation part 201.0171054 magnetization 47.6252234
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.185716 electrons x Angstroem
Tr[quadrupol] -14381.014249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001009 eV
added-field ion interaction -5.998668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53952E+01 rms(broyden)= 0.53951E+01
rms(prec ) = 0.69803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7207
1.7799 0.5606 0.4172 0.1249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.65262612
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403021.41645711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.78277295
PAW double counting = 62832.03439822 -61213.60098445
entropy T*S EENTRO = -0.00848408
eigenvalues EBANDS = -2883.60656172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.55079280 eV
energy without entropy = -403.54230871 energy(sigma->0) = -403.54796477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10231
total energy-change (2. order) : 0.7967208E+01 (-0.4570707E+01)
number of electron 674.0000009 magnetization 58.8489539
augmentation part 199.8687161 magnetization 43.5699407
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -2.214763 electrons x Angstroem
Tr[quadrupol] -14401.854081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.143502 eV
added-field ion interaction -71.537328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49394E+01 rms(broyden)= 0.49390E+01
rms(prec ) = 0.70089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6852
1.9468 0.5901 0.1298 0.3797 0.3797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1281.97147323
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403536.22383652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.43951964
PAW double counting = 63709.05548637 -62085.46106886
entropy T*S EENTRO = -0.01994880
eigenvalues EBANDS = -2301.95710682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.58358449 eV
energy without entropy = -395.56363569 energy(sigma->0) = -395.57693489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10203
total energy-change (2. order) : 0.2219596E+02 (-0.2199215E+01)
number of electron 674.0000010 magnetization 57.1366024
augmentation part 200.7333242 magnetization 40.3082368
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.570046 electrons x Angstroem
Tr[quadrupol] -14413.118274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009507 eV
added-field ion interaction -18.412609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38332E+01 rms(broyden)= 0.38326E+01
rms(prec ) = 0.48648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6817
2.2410 0.6507 0.4295 0.4295 0.1323 0.2070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.23018853
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403747.55286667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.00543552
PAW double counting = 64337.34966398 -62715.37438805
entropy T*S EENTRO = -0.01458247
eigenvalues EBANDS = -2123.64297748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.38762937 eV
energy without entropy = -373.37304689 energy(sigma->0) = -373.38276854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10058
total energy-change (2. order) : 0.3941184E+01 (-0.8571558E+00)
number of electron 674.0000010 magnetization 56.0438034
augmentation part 200.8103628 magnetization 41.3073958
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.215611 electrons x Angstroem
Tr[quadrupol] -14406.344031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001360 eV
added-field ion interaction 8.894205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26700E+01 rms(broyden)= 0.26699E+01
rms(prec ) = 0.32618E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6582
2.1168 0.6669 0.6669 0.3957 0.3957 0.1312 0.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.54514896
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403600.40928964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.25000171
PAW double counting = 65210.22353249 -63596.94601305
entropy T*S EENTRO = -0.00220829
eigenvalues EBANDS = -2281.71951481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.44644537 eV
energy without entropy = -369.44423708 energy(sigma->0) = -369.44570927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) : 0.4007154E+01 (-0.2984671E+00)
number of electron 674.0000010 magnetization 55.2523047
augmentation part 201.2546298 magnetization 39.2560317
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.502333 electrons x Angstroem
Tr[quadrupol] -14400.207649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007382 eV
added-field ion interaction 11.729149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20181E+01 rms(broyden)= 0.20181E+01
rms(prec ) = 0.25202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6128
2.1309 0.6418 0.6418 0.4029 0.4029 0.1315 0.3309 0.2195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.37407023
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403459.95303305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17260708
PAW double counting = 64754.51484768 -63137.43854615
entropy T*S EENTRO = -0.01577741
eigenvalues EBANDS = -2426.70535722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.43929157 eV
energy without entropy = -365.42351416 energy(sigma->0) = -365.43403244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10204
total energy-change (2. order) :-0.9461448E+00 (-0.1284386E+00)
number of electron 674.0000010 magnetization 53.7382598
augmentation part 201.2551966 magnetization 38.0375553
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.535123 electrons x Angstroem
Tr[quadrupol] -14396.631754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008377 eV
added-field ion interaction 18.881176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13208E+01 rms(broyden)= 0.13207E+01
rms(prec ) = 0.14126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6148
2.1673 0.7248 0.7248 0.4182 0.4182 0.4697 0.1314 0.2395 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.52510207
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403391.56328819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.44485072
PAW double counting = 64795.81635561 -63178.93747165
entropy T*S EENTRO = -0.01583329
eigenvalues EBANDS = -2500.26704888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.38543633 eV
energy without entropy = -366.36960305 energy(sigma->0) = -366.38015857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10485
total energy-change (2. order) :-0.5600619E+01 (-0.1327974E+00)
number of electron 674.0000010 magnetization 51.4484361
augmentation part 201.2242786 magnetization 36.2777401
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.514525 electrons x Angstroem
Tr[quadrupol] -14393.943402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007745 eV
added-field ion interaction 30.435590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16357E+01 rms(broyden)= 0.16357E+01
rms(prec ) = 0.19211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
2.1103 0.7855 0.7855 0.6860 0.6860 0.3729 0.3729 0.1314 0.2260 0.2183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.08014821
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403343.34368585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.85368557
PAW double counting = 64970.78203174 -63354.68377881
entropy T*S EENTRO = -0.01823057
eigenvalues EBANDS = -2561.26812318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.98605562 eV
energy without entropy = -371.96782505 energy(sigma->0) = -371.97997876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10644
total energy-change (2. order) :-0.4049161E+01 (-0.1471528E+00)
number of electron 674.0000010 magnetization 49.5824057
augmentation part 200.7570547 magnetization 34.8424660
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.386892 electrons x Angstroem
Tr[quadrupol] -14394.838493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004379 eV
added-field ion interaction 13.651041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16121E+01 rms(broyden)= 0.16121E+01
rms(prec ) = 0.19863E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6444
1.9752 0.9737 0.9737 0.7613 0.7613 0.3679 0.3679 0.3506 0.1314 0.2306
0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.29896559
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403414.56956040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.15739357
PAW double counting = 64968.56751464 -63349.72642779
entropy T*S EENTRO = -0.01909904
eigenvalues EBANDS = -2478.35590050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.03521666 eV
energy without entropy = -376.01611762 energy(sigma->0) = -376.02885031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10611
total energy-change (2. order) :-0.2258033E+01 (-0.1235697E+00)
number of electron 674.0000010 magnetization 47.0315327
augmentation part 200.3841491 magnetization 31.4465763
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.265046 electrons x Angstroem
Tr[quadrupol] -14397.542446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002055 eV
added-field ion interaction 6.188658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10404E+01 rms(broyden)= 0.10404E+01
rms(prec ) = 0.12563E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6747
1.8081 1.8081 0.9988 0.6925 0.6925 0.5805 0.3676 0.3676 0.1314 0.2410
0.2233 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.83890594
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403489.75780766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.33205886
PAW double counting = 64895.14086495 -63273.78229290
entropy T*S EENTRO = -0.00518965
eigenvalues EBANDS = -2398.67168673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.29324992 eV
energy without entropy = -378.28806027 energy(sigma->0) = -378.29152004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10966
total energy-change (2. order) :-0.5150069E+01 (-0.1301144E+00)
number of electron 674.0000010 magnetization 44.8459322
augmentation part 200.2945059 magnetization 29.9825200
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.226170 electrons x Angstroem
Tr[quadrupol] -14399.016962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001496 eV
added-field ion interaction 11.354159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73747E+00 rms(broyden)= 0.73744E+00
rms(prec ) = 0.81871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6902
2.2308 1.6955 1.1483 0.6565 0.6565 0.6619 0.3886 0.3886 0.3563 0.1314
0.2497 0.2239 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.00496565
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403518.95537717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.45716783
PAW double counting = 64877.46816225 -63255.38408620
entropy T*S EENTRO = -0.00566496
eigenvalues EBANDS = -2376.64038409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44331941 eV
energy without entropy = -383.43765446 energy(sigma->0) = -383.44143109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10651
total energy-change (2. order) :-0.3637331E+01 (-0.7740970E-01)
number of electron 674.0000010 magnetization 42.5266450
augmentation part 200.4385727 magnetization 28.4982681
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.304955 electrons x Angstroem
Tr[quadrupol] -14398.170086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002721 eV
added-field ion interaction 18.948824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74176E+00 rms(broyden)= 0.74176E+00
rms(prec ) = 0.85494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7095
2.4885 1.8033 0.7313 0.7313 0.9980 0.8638 0.3842 0.3842 0.4312 0.1314
0.3350 0.2422 0.2223 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.59840690
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403487.22627579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.73076732
PAW double counting = 64885.14592115 -63263.77425108
entropy T*S EENTRO = -0.01109584
eigenvalues EBANDS = -2416.15602066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.08065073 eV
energy without entropy = -387.06955489 energy(sigma->0) = -387.07695212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11079
total energy-change (2. order) :-0.2762197E+01 (-0.7323991E-01)
number of electron 674.0000010 magnetization 40.8834991
augmentation part 200.5945302 magnetization 27.9244974
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.397422 electrons x Angstroem
Tr[quadrupol] -14397.112630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004621 eV
added-field ion interaction 25.880139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82856E+00 rms(broyden)= 0.82856E+00
rms(prec ) = 0.98014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7016
2.5479 1.9145 0.9290 0.9290 0.7710 0.7710 0.4523 0.4523 0.3575 0.3575
0.1314 0.2696 0.2283 0.2283 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.52782175
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403450.88266269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.91038630
PAW double counting = 64818.68650712 -63197.49346035
entropy T*S EENTRO = -0.01293589
eigenvalues EBANDS = -2460.19040171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.84284820 eV
energy without entropy = -389.82991231 energy(sigma->0) = -389.83853624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10681
total energy-change (2. order) :-0.1294347E+01 (-0.3477830E-01)
number of electron 674.0000010 magnetization 37.8371354
augmentation part 200.6374126 magnetization 25.4555034
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.429395 electrons x Angstroem
Tr[quadrupol] -14396.718919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005394 eV
added-field ion interaction 25.399927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83569E+00 rms(broyden)= 0.83569E+00
rms(prec ) = 0.10057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7379
2.7554 2.1032 1.0548 1.0548 0.6805 0.6805 0.7034 0.7034 0.3759 0.3759
0.3241 0.1314 0.2396 0.2293 0.1852 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.04683678
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403441.27683541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.19279895
PAW double counting = 64760.74678686 -63139.32239206
entropy T*S EENTRO = -0.01264200
eigenvalues EBANDS = -2470.12364605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.13719566 eV
energy without entropy = -391.12455366 energy(sigma->0) = -391.13298166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11826
total energy-change (2. order) :-0.2653347E+01 (-0.9065728E-01)
number of electron 674.0000010 magnetization 33.2509412
augmentation part 200.5461155 magnetization 21.8452213
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.373995 electrons x Angstroem
Tr[quadrupol] -14397.248493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004092 eV
added-field ion interaction 21.007003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85699E+00 rms(broyden)= 0.85698E+00
rms(prec ) = 0.10580E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8128
3.5976 2.2431 1.3098 1.3098 0.6877 0.6877 0.7245 0.7245 0.4863 0.3777
0.3777 0.1314 0.3065 0.2445 0.2235 0.1848 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.65521496
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403456.68681187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.57894383
PAW double counting = 64680.63266981 -63058.58039192
entropy T*S EENTRO = -0.00964277
eigenvalues EBANDS = -2451.99242201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.79054270 eV
energy without entropy = -393.78089993 energy(sigma->0) = -393.78732844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12822
total energy-change (2. order) :-0.3669865E+01 (-0.1747186E+00)
number of electron 674.0000010 magnetization 27.5601828
augmentation part 200.3195215 magnetization 18.0486588
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.193420 electrons x Angstroem
Tr[quadrupol] -14399.405805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001094 eV
added-field ion interaction 10.864223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77103E+00 rms(broyden)= 0.77102E+00
rms(prec ) = 0.94449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8969
5.1044 2.3393 1.4511 1.4511 0.7041 0.7041 0.7427 0.7427 0.5573 0.3759
0.3759 0.1314 0.3293 0.2856 0.2417 0.2239 0.1850 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.51543164
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403504.34240480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.97777173
PAW double counting = 64575.98497110 -62953.18488042
entropy T*S EENTRO = -0.02627079
eigenvalues EBANDS = -2395.99692334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.46040761 eV
energy without entropy = -397.43413682 energy(sigma->0) = -397.45165068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13254
total energy-change (2. order) :-0.3765344E+01 (-0.1919277E+00)
number of electron 674.0000010 magnetization 25.7074214
augmentation part 200.1198486 magnetization 18.6334416
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.072446 electrons x Angstroem
Tr[quadrupol] -14402.607188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction -3.636956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65121E+00 rms(broyden)= 0.65119E+00
rms(prec ) = 0.75233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8743
5.3943 2.3493 1.4708 1.4708 0.7048 0.7048 0.7512 0.7512 0.5234 0.3754
0.3754 0.3242 0.1314 0.2770 0.2397 0.2242 0.1855 0.1961 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.01519403
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403563.90448902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.01848186
PAW double counting = 64434.12063612 -62810.58549341
entropy T*S EENTRO = -0.02224930
eigenvalues EBANDS = -2323.47972885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.22575129 eV
energy without entropy = -401.20350199 energy(sigma->0) = -401.21833486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11077
total energy-change (2. order) :-0.1209357E+01 (-0.2123066E-01)
number of electron 674.0000010 magnetization 24.4730971
augmentation part 200.0813314 magnetization 18.0976421
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.145775 electrons x Angstroem
Tr[quadrupol] -14403.264178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000622 eV
added-field ion interaction -12.537454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55716E+00 rms(broyden)= 0.55715E+00
rms(prec ) = 0.63123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8474
5.4715 2.3521 1.4806 1.4806 0.7042 0.7042 0.7562 0.7562 0.4943 0.3760
0.3760 0.3121 0.1314 0.2386 0.2386 0.2484 0.2230 0.2230 0.1851 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.11422782
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403580.76544404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.96786168
PAW double counting = 64392.82801743 -62769.13884645
entropy T*S EENTRO = -0.02538786
eigenvalues EBANDS = -2298.02743375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.43510790 eV
energy without entropy = -402.40972004 energy(sigma->0) = -402.42664528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10746
total energy-change (2. order) :-0.8265789E+00 (-0.9227356E-02)
number of electron 674.0000010 magnetization 23.8095041
augmentation part 200.0682475 magnetization 18.0178125
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.221356 electrons x Angstroem
Tr[quadrupol] -14404.050885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001433 eV
added-field ion interaction -14.414729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56159E+00 rms(broyden)= 0.56159E+00
rms(prec ) = 0.63513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8203
5.4435 2.3488 1.4769 1.4769 0.7048 0.7048 0.7555 0.7555 0.4837 0.3756
0.3756 0.3158 0.3158 0.3090 0.1314 0.2444 0.2237 0.2021 0.1857 0.1878
0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.23614114
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403590.84959229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.26758981
PAW double counting = 64372.45537001 -62748.74008117
entropy T*S EENTRO = -0.02598231
eigenvalues EBANDS = -2286.21702922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.26168677 eV
energy without entropy = -403.23570446 energy(sigma->0) = -403.25302600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10591
total energy-change (2. order) :-0.2490184E+00 (-0.2678806E-02)
number of electron 674.0000010 magnetization 24.4162481
augmentation part 200.0632044 magnetization 18.9536068
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.253493 electrons x Angstroem
Tr[quadrupol] -14404.541995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001880 eV
added-field ion interaction -14.238522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56487E+00 rms(broyden)= 0.56487E+00
rms(prec ) = 0.63807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8472
5.3072 2.3185 1.1913 1.4560 1.4560 0.7077 0.7077 0.7595 0.7595 0.5003
0.5003 0.4632 0.3774 0.3774 0.1314 0.3163 0.2858 0.2423 0.2239 0.1988
0.1849 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.41190174
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403595.12269517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.05847518
PAW double counting = 64361.07614041 -62737.35345015
entropy T*S EENTRO = -0.02596690
eigenvalues EBANDS = -2282.16700756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.51070517 eV
energy without entropy = -403.48473827 energy(sigma->0) = -403.50204954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10135
total energy-change (2. order) : 0.2237275E+00 (-0.8548110E-03)
number of electron 674.0000010 magnetization 26.0822598
augmentation part 200.0713620 magnetization 20.2888093
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.234308 electrons x Angstroem
Tr[quadrupol] -14404.362490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001606 eV
added-field ion interaction -11.762734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56311E+00 rms(broyden)= 0.56311E+00
rms(prec ) = 0.64053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8914
5.3015 2.3761 2.3176 1.4377 1.4377 0.7211 0.7211 0.7628 0.7628 0.6608
0.6608 0.5346 0.3763 0.3763 0.3409 0.1314 0.2955 0.2611 0.2435 0.2239
0.1991 0.1849 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.88796325
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403591.14163271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.26594344
PAW double counting = 64372.80340431 -62749.11596877
entropy T*S EENTRO = -0.02574047
eigenvalues EBANDS = -2288.57284400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.28697768 eV
energy without entropy = -403.26123720 energy(sigma->0) = -403.27839752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11885
total energy-change (2. order) : 0.3817785E+00 (-0.3903636E-02)
number of electron 674.0000010 magnetization 28.1053891
augmentation part 200.1039630 magnetization 21.2918429
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.166782 electrons x Angstroem
Tr[quadrupol] -14403.820386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000814 eV
added-field ion interaction -7.875180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50784E+00 rms(broyden)= 0.50784E+00
rms(prec ) = 0.55388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9432
5.4312 3.6709 2.3543 1.4356 1.4356 0.8258 0.8258 0.7114 0.7114 0.7593
0.7593 0.5742 0.3761 0.3761 0.1314 0.3413 0.3413 0.3048 0.2238 0.2416
0.2480 0.1989 0.1849 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.77630995
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403582.49297428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.62761490
PAW double counting = 64381.24069099 -62757.61066173
entropy T*S EENTRO = -0.02531240
eigenvalues EBANDS = -2301.03276391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.90519921 eV
energy without entropy = -402.87988681 energy(sigma->0) = -402.89676174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13338
total energy-change (2. order) :-0.2961837E+00 (-0.7164385E-02)
number of electron 674.0000010 magnetization 32.5365823
augmentation part 200.1356370 magnetization 24.5208452
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.117480 electrons x Angstroem
Tr[quadrupol] -14403.512244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction -4.846185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46996E+00 rms(broyden)= 0.46995E+00
rms(prec ) = 0.48127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0485
6.3645 5.5022 2.4345 1.4435 1.4435 1.0218 1.0218 0.7102 0.7102 0.7503
0.7503 0.5157 0.5157 0.3762 0.3762 0.3700 0.1314 0.3016 0.2675 0.2428
0.2238 0.1989 0.1849 0.1740 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.80571492
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403577.74642679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.47937624
PAW double counting = 64363.13061577 -62739.46701513
entropy T*S EENTRO = -0.01473206
eigenvalues EBANDS = -2309.00081310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.20138288 eV
energy without entropy = -403.18665081 energy(sigma->0) = -403.19647219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14652
total energy-change (2. order) :-0.3220511E-01 (-0.1497445E-01)
number of electron 674.0000010 magnetization 31.7840643
augmentation part 200.1358974 magnetization 22.2647560
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.041153 electrons x Angstroem
Tr[quadrupol] -14402.434090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -1.574821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57156E+00 rms(broyden)= 0.57156E+00
rms(prec ) = 0.57932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9902
5.6181 5.7003 2.4150 1.4467 1.4467 1.0114 1.0114 0.7103 0.7103 0.7506
0.7506 0.5232 0.5232 0.3762 0.3762 0.3670 0.1022 0.1314 0.3018 0.2682
0.2428 0.2238 0.1989 0.1849 0.1738 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.07743306
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403564.02327312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.84965268
PAW double counting = 64370.14493341 -62746.47635398
entropy T*S EENTRO = -0.01368265
eigenvalues EBANDS = -2326.40419465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.23358799 eV
energy without entropy = -403.21990534 energy(sigma->0) = -403.22902711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10361
total energy-change (2. order) :-0.3604905E+00 (-0.5583932E-03)
number of electron 674.0000010 magnetization 21.3339117
augmentation part 200.1345363 magnetization 12.0059708
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.063629 electrons x Angstroem
Tr[quadrupol] -14402.787609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction -2.245065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55206E+00 rms(broyden)= 0.55206E+00
rms(prec ) = 0.56131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9602
7.1425 2.2760 1.9867 1.9867 1.5441 1.5441 1.0517 1.0517 0.7111 0.7111
0.7210 0.7210 0.5665 0.5665 0.3762 0.3762 0.3724 0.1314 0.3232 0.2987
0.2635 0.2427 0.2239 0.1990 0.1849 0.1735 0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.40712009
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403567.87590691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.45717614
PAW double counting = 64363.08337633 -62739.39533849
entropy T*S EENTRO = -0.01257710
eigenvalues EBANDS = -2321.86982587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.59407853 eV
energy without entropy = -403.58150143 energy(sigma->0) = -403.58988617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16929
total energy-change (2. order) :-0.1650056E+01 (-0.7950085E-01)
number of electron 674.0000010 magnetization 12.8770838
augmentation part 200.1140068 magnetization 7.4882527
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.434576 electrons x Angstroem
Tr[quadrupol] -14407.977979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005525 eV
added-field ion interaction -8.850453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56676E+00 rms(broyden)= 0.56674E+00
rms(prec ) = 0.61054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0909
9.9782 2.4885 2.4885 2.2015 1.6835 1.6835 1.1013 1.1013 0.7120 0.7120
0.6766 0.6766 0.6081 0.6081 0.5291 0.3762 0.3762 0.3584 0.1314 0.3052
0.2970 0.2238 0.2429 0.2489 0.1990 0.1849 0.1735 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.79632567
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403628.31499139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.74477722
PAW double counting = 64300.54885387 -62677.12447576
entropy T*S EENTRO = -0.02948944
eigenvalues EBANDS = -2254.47703185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.24413441 eV
energy without entropy = -405.21464497 energy(sigma->0) = -405.23430460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16441
total energy-change (2. order) :-0.3600659E+00 (-0.3361371E-01)
number of electron 674.0000010 magnetization 6.1444108
augmentation part 200.0499603 magnetization 4.2099442
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.632315 electrons x Angstroem
Tr[quadrupol] -14410.600510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011697 eV
added-field ion interaction -37.403196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63397E+00 rms(broyden)= 0.63395E+00
rms(prec ) = 0.71755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1430
12.2294 2.5025 2.5025 2.1710 1.7359 1.7359 1.1086 1.1086 0.7128 0.7128
0.6769 0.6769 0.6192 0.6192 0.5382 0.3761 0.3761 0.3563 0.1314 0.3105
0.2969 0.2427 0.2468 0.2238 0.1993 0.2004 0.1849 0.1735 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.23741094
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403670.07059803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.43903989
PAW double counting = 64270.35622861 -62647.19458249
entropy T*S EENTRO = 0.00087834
eigenvalues EBANDS = -2183.98447479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.60420027 eV
energy without entropy = -405.60507860 energy(sigma->0) = -405.60449305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15444
total energy-change (2. order) :-0.7232232E+00 (-0.1811944E-01)
number of electron 674.0000010 magnetization 3.6249195
augmentation part 200.0637884 magnetization 2.6370891
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.805038 electrons x Angstroem
Tr[quadrupol] -14412.212811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018960 eV
added-field ion interaction -59.629938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46259E+00 rms(broyden)= 0.46259E+00
rms(prec ) = 0.56263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1573
13.6089 2.4368 2.4368 2.1471 1.7823 1.7823 1.0789 1.0789 0.7141 0.7141
0.6995 0.6995 0.5418 0.5418 0.5088 0.3763 0.3763 0.3649 0.3649 0.1314
0.3219 0.3152 0.2765 0.2428 0.2239 0.2148 0.1990 0.1849 0.1735 0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.00340542
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403696.00491760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.68269977
PAW double counting = 64235.42066587 -62612.46751492
entropy T*S EENTRO = 0.01045472
eigenvalues EBANDS = -2135.58411398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.32742347 eV
energy without entropy = -406.33787818 energy(sigma->0) = -406.33090837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13631
total energy-change (2. order) :-0.5030261E+00 (-0.4321964E-02)
number of electron 674.0000010 magnetization 3.6622928
augmentation part 200.1012822 magnetization 3.1985166
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.875618 electrons x Angstroem
Tr[quadrupol] -14412.597416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022430 eV
added-field ion interaction -72.695411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45163E+00 rms(broyden)= 0.45163E+00
rms(prec ) = 0.55774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
14.2738 2.4314 2.4314 2.0881 1.8498 1.8498 1.0330 1.0330 0.7195 0.7195
0.7436 0.7436 0.5740 0.5740 0.5782 0.5782 0.4788 0.3762 0.3762 0.3599
0.1314 0.3047 0.2913 0.2429 0.2511 0.2238 0.1990 0.1849 0.1795 0.1735
0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1280.93446217
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403700.52202001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.13771848
PAW double counting = 64218.64668338 -62595.86277286
entropy T*S EENTRO = 0.00259603
eigenvalues EBANDS = -2117.77901401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.83044955 eV
energy without entropy = -406.83304558 energy(sigma->0) = -406.83131489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12354
total energy-change (2. order) :-0.2759014E+00 (-0.2456696E-02)
number of electron 674.0000010 magnetization 3.7265125
augmentation part 200.1214281 magnetization 3.3106921
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.886570 electrons x Angstroem
Tr[quadrupol] -14412.175385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022995 eV
added-field ion interaction -76.249813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39671E+00 rms(broyden)= 0.39670E+00
rms(prec ) = 0.48869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
16.8035 2.4668 2.4668 2.1268 2.1268 1.7761 1.1604 1.1604 0.9388 0.9388
0.7102 0.7102 0.6388 0.6388 0.6214 0.6214 0.5379 0.3762 0.3762 0.3640
0.1314 0.3140 0.2996 0.2681 0.2238 0.2436 0.2449 0.1990 0.1849 0.1789
0.1736 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1277.37949607
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403690.44926445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.78316692
PAW double counting = 64237.02348862 -62614.49027393
entropy T*S EENTRO = 0.00066397
eigenvalues EBANDS = -2123.96552539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.10635093 eV
energy without entropy = -407.10701489 energy(sigma->0) = -407.10657225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13787
total energy-change (2. order) :-0.5454545E+00 (-0.5013907E-02)
number of electron 674.0000010 magnetization 2.4227794
augmentation part 200.1435954 magnetization 1.9901850
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.943563 electrons x Angstroem
Tr[quadrupol] -14412.921286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026046 eV
added-field ion interaction -47.368694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25892E+00 rms(broyden)= 0.25891E+00
rms(prec ) = 0.28275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3203
19.6449 2.3311 2.3311 2.2673 2.2673 1.6832 1.3012 1.3012 0.9212 0.9212
0.7106 0.7106 0.6476 0.6476 0.6211 0.6211 0.5391 0.3762 0.3762 0.3954
0.3615 0.1314 0.2984 0.2984 0.2629 0.2429 0.2239 0.2338 0.1990 0.1849
0.1736 0.1791 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.25756365
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403663.67825925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.97315470
PAW double counting = 64290.44186791 -62668.51473976
entropy T*S EENTRO = 0.00098483
eigenvalues EBANDS = -2178.74427477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.65180542 eV
energy without entropy = -407.65279025 energy(sigma->0) = -407.65213369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12356
total energy-change (2. order) :-0.4100333E+00 (-0.2337199E-02)
number of electron 674.0000010 magnetization 1.8381546
augmentation part 200.1754694 magnetization 1.6714721
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.898368 electrons x Angstroem
Tr[quadrupol] -14412.307019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023611 eV
added-field ion interaction -55.821403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23713E+00 rms(broyden)= 0.23713E+00
rms(prec ) = 0.27269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
21.1057 2.2458 2.2458 2.3153 2.3153 1.6787 1.3599 1.3599 0.9307 0.9307
0.7115 0.7115 0.6703 0.6703 0.6292 0.6292 0.5142 0.5142 0.3762 0.3762
0.3628 0.1314 0.3047 0.3047 0.2702 0.2428 0.2478 0.2238 0.1849 0.1991
0.2005 0.1789 0.1736 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.80729022
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403649.47321535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39067701
PAW double counting = 64290.54296350 -62668.86904742
entropy T*S EENTRO = -0.00105138
eigenvalues EBANDS = -2184.07135261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.06183875 eV
energy without entropy = -408.06078737 energy(sigma->0) = -408.06148829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11088
total energy-change (2. order) :-0.1352198E+00 (-0.1056667E-02)
number of electron 674.0000010 magnetization 1.7771426
augmentation part 200.1959128 magnetization 1.7205933
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.854211 electrons x Angstroem
Tr[quadrupol] -14411.795413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021347 eV
added-field ion interaction -58.174951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21729E+00 rms(broyden)= 0.21729E+00
rms(prec ) = 0.26884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3623
22.3511 2.4283 2.4283 2.1692 2.1692 1.6618 1.4575 1.4575 0.9925 0.9925
0.7123 0.7123 0.7378 0.7378 0.6235 0.6235 0.5580 0.5580 0.3762 0.3762
0.4081 0.3691 0.1314 0.3069 0.2973 0.2648 0.2239 0.2428 0.2428 0.1990
0.1849 0.1790 0.1736 0.1676 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.45600558
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403638.06002386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15732336
PAW double counting = 64283.93200404 -62662.34186533
entropy T*S EENTRO = -0.00099966
eigenvalues EBANDS = -2192.95139998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.19705858 eV
energy without entropy = -408.19605892 energy(sigma->0) = -408.19672536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11233
total energy-change (2. order) :-0.2135830E+00 (-0.1098197E-02)
number of electron 674.0000010 magnetization 2.0044518
augmentation part 200.2230406 magnetization 1.9339761
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.771587 electrons x Angstroem
Tr[quadrupol] -14410.767956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017417 eV
added-field ion interaction -54.850049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19006E+00 rms(broyden)= 0.19006E+00
rms(prec ) = 0.24330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
22.5538 2.4848 2.4848 2.1423 2.1423 1.7616 1.5232 1.5232 1.0020 1.0020
0.7121 0.7121 0.8122 0.8122 0.6281 0.6281 0.5815 0.5815 0.5389 0.3762
0.3762 0.3667 0.3421 0.1314 0.2977 0.2977 0.2616 0.2238 0.2426 0.2387
0.1990 0.1849 0.1790 0.1736 0.1667 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.78483730
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403611.50854626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79198269
PAW double counting = 64287.54696009 -62666.10236818
entropy T*S EENTRO = -0.00178618
eigenvalues EBANDS = -2222.53361835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.41064162 eV
energy without entropy = -408.40885544 energy(sigma->0) = -408.41004623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11214
total energy-change (2. order) :-0.1707210E+00 (-0.8688091E-03)
number of electron 674.0000010 magnetization 1.8361321
augmentation part 200.2370762 magnetization 1.6975432
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.698942 electrons x Angstroem
Tr[quadrupol] -14409.744591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014292 eV
added-field ion interaction -49.685920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15652E+00 rms(broyden)= 0.15652E+00
rms(prec ) = 0.19588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
22.7750 2.5902 2.5902 2.1183 2.1183 2.0660 1.5112 1.5112 0.9535 0.9535
0.9319 0.9319 0.7112 0.7112 0.6514 0.6514 0.6298 0.6298 0.5576 0.3762
0.3762 0.3701 0.3701 0.1314 0.2994 0.2994 0.2623 0.2623 0.2239 0.2421
0.2421 0.1990 0.1849 0.1790 0.1736 0.1662 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.95209163
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403584.96871077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50581527
PAW double counting = 64296.04396274 -62674.68973559
entropy T*S EENTRO = -0.00194285
eigenvalues EBANDS = -2254.03474028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.58136258 eV
energy without entropy = -408.57941973 energy(sigma->0) = -408.58071496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11785
total energy-change (2. order) :-0.1491447E+00 (-0.1143160E-02)
number of electron 674.0000010 magnetization 1.3206515
augmentation part 200.2575353 magnetization 1.1885922
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.606772 electrons x Angstroem
Tr[quadrupol] -14408.381073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010771 eV
added-field ion interaction -41.323422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11075E+00 rms(broyden)= 0.11075E+00
rms(prec ) = 0.13040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3509
22.9933 2.6722 2.6722 2.3274 2.1129 2.1129 1.5141 1.5141 1.0164 1.0164
0.9452 0.9452 0.7109 0.7109 0.6470 0.6470 0.6406 0.6406 0.5525 0.3762
0.3762 0.3986 0.3986 0.3640 0.1314 0.3117 0.2990 0.2655 0.2511 0.2430
0.2239 0.2356 0.1990 0.1849 0.1790 0.1736 0.1663 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.31811058
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403545.84850719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.20335240
PAW double counting = 64300.57689359 -62679.28411925
entropy T*S EENTRO = -0.00211139
eigenvalues EBANDS = -2301.30602324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.73050723 eV
energy without entropy = -408.72839584 energy(sigma->0) = -408.72980343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11210
total energy-change (2. order) :-0.1334458E+00 (-0.7035456E-03)
number of electron 674.0000010 magnetization 1.0618891
augmentation part 200.2790606 magnetization 1.0128294
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.529495 electrons x Angstroem
Tr[quadrupol] -14407.268873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008202 eV
added-field ion interaction -34.480745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89499E-01 rms(broyden)= 0.89498E-01
rms(prec ) = 0.10444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
23.0643 2.7066 2.7066 2.1101 2.1101 2.2751 1.5865 1.5865 1.1557 1.1557
0.9701 0.9701 0.7113 0.7113 0.6400 0.6400 0.6606 0.6606 0.5434 0.5314
0.5314 0.3762 0.3762 0.3672 0.3496 0.1314 0.2991 0.2991 0.2619 0.2239
0.2457 0.2427 0.2385 0.1990 0.1849 0.1790 0.1736 0.1664 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.16335611
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403512.88743487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.95470555
PAW double counting = 64298.81857188 -62677.54176836
entropy T*S EENTRO = -0.00198700
eigenvalues EBANDS = -2340.98129363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.86395304 eV
energy without entropy = -408.86196604 energy(sigma->0) = -408.86329071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11491
total energy-change (2. order) :-0.1028407E+00 (-0.7000101E-03)
number of electron 674.0000010 magnetization 1.3020464
augmentation part 200.3035867 magnetization 1.2821508
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.436906 electrons x Angstroem
Tr[quadrupol] -14406.000271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005584 eV
added-field ion interaction -25.844244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73405E-01 rms(broyden)= 0.73403E-01
rms(prec ) = 0.86180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
22.8364 3.2643 3.2643 2.1104 2.1104 2.0967 2.0967 1.3396 1.3396 1.2362
0.9655 0.9655 0.7115 0.7115 0.7210 0.7210 0.6473 0.6473 0.6297 0.6297
0.5580 0.3762 0.3762 0.3818 0.3647 0.1314 0.3217 0.3009 0.3009 0.2619
0.2239 0.2434 0.2434 0.2366 0.1990 0.1849 0.1790 0.1736 0.1664 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.80247491
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403477.35341558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73932803
PAW double counting = 64305.45265557 -62684.23612799
entropy T*S EENTRO = -0.00165421
eigenvalues EBANDS = -2384.98195175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.96679374 eV
energy without entropy = -408.96513954 energy(sigma->0) = -408.96624234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12761
total energy-change (2. order) :-0.9463177E-01 (-0.1632798E-02)
number of electron 674.0000010 magnetization 1.1344822
augmentation part 200.3317187 magnetization 1.0221499
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.277856 electrons x Angstroem
Tr[quadrupol] -14403.642437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002259 eV
added-field ion interaction -14.777931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52205E-01 rms(broyden)= 0.52198E-01
rms(prec ) = 0.53299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
22.7530 4.4307 3.4392 2.1254 2.1254 2.0823 2.0823 1.3935 1.3935 1.1546
0.9526 0.9526 0.7113 0.7113 0.7580 0.7580 0.6493 0.6493 0.6706 0.6706
0.5546 0.3762 0.3762 0.4441 0.3769 0.3582 0.1314 0.3103 0.2990 0.2990
0.2616 0.2239 0.2431 0.2431 0.2367 0.1990 0.1849 0.1790 0.1736 0.1664
0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.87211361
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403422.20476377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.49487749
PAW double counting = 64329.92812530 -62708.85793436
entropy T*S EENTRO = -0.00166150
eigenvalues EBANDS = -2450.90407955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06142551 eV
energy without entropy = -409.05976401 energy(sigma->0) = -409.06087168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12217
total energy-change (2. order) :-0.5938576E-01 (-0.1128368E-02)
number of electron 674.0000010 magnetization 0.6342260
augmentation part 200.3511268 magnetization 0.5064596
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.146780 electrons x Angstroem
Tr[quadrupol] -14401.615504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000630 eV
added-field ion interaction -5.178955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66596E-01 rms(broyden)= 0.66591E-01
rms(prec ) = 0.76528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
22.8617 6.1111 3.0150 2.1347 2.1347 2.0520 2.0520 1.4156 1.4156 1.1254
0.9455 0.9455 0.9007 0.7113 0.7113 0.7366 0.7124 0.7124 0.6476 0.6476
0.5544 0.3762 0.3762 0.4639 0.4639 0.3580 0.3580 0.1314 0.2994 0.2994
0.2931 0.2624 0.2239 0.2432 0.2432 0.2362 0.1990 0.1849 0.1790 0.1736
0.1664 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.47271834
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403374.72726241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32620648
PAW double counting = 64342.43830031 -62721.42905160
entropy T*S EENTRO = -0.00179088
eigenvalues EBANDS = -2507.81182879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.12081128 eV
energy without entropy = -409.11902040 energy(sigma->0) = -409.12021432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11270
total energy-change (2. order) :-0.7239222E-01 (-0.4965735E-03)
number of electron 674.0000010 magnetization 0.1686644
augmentation part 200.3602934 magnetization 0.1058535
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.080436 electrons x Angstroem
Tr[quadrupol] -14400.388546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction -2.118110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68481E-01 rms(broyden)= 0.68479E-01
rms(prec ) = 0.84916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4231
23.1072 7.7720 2.7865 2.1391 2.1391 2.2421 2.0985 1.4408 1.4408 1.2641
1.2641 0.9443 0.9443 0.7114 0.7114 0.7640 0.7640 0.6452 0.6452 0.5843
0.5843 0.5660 0.5660 0.3762 0.3762 0.3733 0.3633 0.1314 0.3183 0.3020
0.2983 0.2644 0.2239 0.2529 0.2423 0.2423 0.2371 0.1990 0.1849 0.1790
0.1736 0.1664 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.53400414
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403347.52361234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.19872727
PAW double counting = 64343.87217410 -62722.85932986
entropy T*S EENTRO = -0.00199069
eigenvalues EBANDS = -2538.02507339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.19320349 eV
energy without entropy = -409.19121280 energy(sigma->0) = -409.19253993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10874
total energy-change (2. order) :-0.6987556E-01 (-0.2778757E-03)
number of electron 674.0000010 magnetization -0.0603295
augmentation part 200.3558323 magnetization -0.0488948
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.084103 electrons x Angstroem
Tr[quadrupol] -14399.799639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000207 eV
added-field ion interaction -5.476761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60791E-01 rms(broyden)= 0.60791E-01
rms(prec ) = 0.75905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4355
23.2427 8.3543 2.9813 2.1388 2.1388 2.3201 2.3201 1.4676 1.4676 1.3253
1.3253 0.9446 0.9446 0.7114 0.7114 0.7762 0.7762 0.6474 0.6474 0.5958
0.5958 0.5928 0.5928 0.4878 0.3762 0.3762 0.3727 0.3613 0.1314 0.3139
0.3007 0.3007 0.2619 0.2239 0.2472 0.2431 0.2431 0.2362 0.1990 0.1849
0.1790 0.1736 0.1664 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.17533521
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403341.59741464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12766491
PAW double counting = 64345.18002105 -62724.15698540
entropy T*S EENTRO = -0.00206143
eigenvalues EBANDS = -2540.60153602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.26307906 eV
energy without entropy = -409.26101763 energy(sigma->0) = -409.26239191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10982
total energy-change (2. order) :-0.4428666E-01 (-0.2219574E-03)
number of electron 674.0000010 magnetization -0.3348777
augmentation part 200.3458156 magnetization -0.2796096
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.103785 electrons x Angstroem
Tr[quadrupol] -14400.059958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction -4.900564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42283E-01 rms(broyden)= 0.42282E-01
rms(prec ) = 0.48609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4455
23.6942 7.3415 2.8019 1.9720 1.9720 2.3570 1.5880 1.5880 1.0922 1.0922
0.8666 0.8666 0.8498 0.6529 0.6529 0.6402 0.6402 0.6767 0.6767 0.5906
0.5154 0.1114 0.3799 0.3591 0.3494 0.2979 0.2979 0.3081 0.3021 0.1626
0.1670 0.1734 0.1791 0.1846 0.1989 0.2604 0.2445 0.2414 0.2371 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.75142441
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403347.53453542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.10852083
PAW double counting = 64348.76525482 -62727.74838262
entropy T*S EENTRO = -0.00199800
eigenvalues EBANDS = -2535.25954701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.30736571 eV
energy without entropy = -409.30536771 energy(sigma->0) = -409.30669971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13232
total energy-change (2. order) :-0.3062392E-01 (-0.1014160E-02)
number of electron 674.0000010 magnetization -0.1948832
augmentation part 200.3218478 magnetization -0.0703955
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.199374 electrons x Angstroem
Tr[quadrupol] -14401.180428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001163 eV
added-field ion interaction -8.819271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33010E-01 rms(broyden)= 0.33005E-01
rms(prec ) = 0.33567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4444
23.4250 8.2683 2.8016 2.4074 1.9554 1.9554 1.5422 1.5422 1.1028 1.1028
0.9485 0.9485 0.9024 0.9024 0.6493 0.6493 0.6188 0.6188 0.6141 0.5734
0.5151 0.5151 0.1152 0.3767 0.3545 0.3331 0.2949 0.2949 0.3050 0.3020
0.1625 0.1671 0.1733 0.1791 0.1846 0.1989 0.2588 0.2371 0.2371 0.2443
0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.83187000
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403375.20163891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16729663
PAW double counting = 64344.36145201 -62723.28068202
entropy T*S EENTRO = -0.00176757
eigenvalues EBANDS = -2503.82641704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.33798963 eV
energy without entropy = -409.33622206 energy(sigma->0) = -409.33740044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11294
total energy-change (2. order) :-0.4837515E-01 (-0.2147853E-03)
number of electron 674.0000010 magnetization 0.0063072
augmentation part 200.3183399 magnetization 0.0957186
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.198964 electrons x Angstroem
Tr[quadrupol] -14401.038100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001158 eV
added-field ion interaction -8.207489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23771E-01 rms(broyden)= 0.23771E-01
rms(prec ) = 0.24525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4535
23.1882 9.2148 2.7842 1.9717 1.9717 2.1919 1.9648 1.4422 1.3169 1.3169
1.0865 1.0865 0.8426 0.8426 0.6356 0.6356 0.5635 0.5635 0.6404 0.6404
0.5911 0.5396 0.1147 0.3949 0.3600 0.3600 0.1625 0.1670 0.1734 0.1791
0.1846 0.1989 0.3136 0.2975 0.2975 0.3022 0.2921 0.2591 0.2370 0.2370
0.2442 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.44365621
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403372.94852273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12381891
PAW double counting = 64346.17642171 -62725.08935752
entropy T*S EENTRO = -0.00199969
eigenvalues EBANDS = -2506.70227893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.38636478 eV
energy without entropy = -409.38436509 energy(sigma->0) = -409.38569821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11399
total energy-change (2. order) :-0.3336097E-01 (-0.1674584E-03)
number of electron 674.0000010 magnetization 0.1213699
augmentation part 200.3168596 magnetization 0.1578065
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.199513 electrons x Angstroem
Tr[quadrupol] -14400.653740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001165 eV
added-field ion interaction -13.587604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16078E-01 rms(broyden)= 0.16078E-01
rms(prec ) = 0.18274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4567
22.9861 9.8794 2.7805 1.9811 1.9811 2.1352 2.1352 1.5790 1.4330 1.4330
1.0224 1.0224 0.8718 0.8718 0.6509 0.6509 0.7312 0.7312 0.6311 0.6311
0.5706 0.5706 0.1138 0.4070 0.3646 0.3646 0.1625 0.1670 0.1734 0.1791
0.1846 0.1989 0.3302 0.3128 0.3002 0.3002 0.3015 0.2777 0.2597 0.2369
0.2369 0.2440 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.06353552
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403371.85854403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09192427
PAW double counting = 64344.76772392 -62723.66550685
entropy T*S EENTRO = -0.00231083
eigenvalues EBANDS = -2502.42844500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.41972574 eV
energy without entropy = -409.41741491 energy(sigma->0) = -409.41895547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11088
total energy-change (2. order) :-0.2023708E-01 (-0.8847870E-04)
number of electron 674.0000010 magnetization 0.1895352
augmentation part 200.3158793 magnetization 0.1911730
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.208175 electrons x Angstroem
Tr[quadrupol] -14400.557164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001268 eV
added-field ion interaction -16.040856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16114E-01 rms(broyden)= 0.16114E-01
rms(prec ) = 0.20693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
22.6129 10.6571 2.7888 1.9926 1.9926 2.2597 2.2597 1.7451 1.5192 1.5192
0.9737 0.9737 1.0114 1.0114 0.8156 0.8156 0.6615 0.6615 0.6088 0.6088
0.5903 0.5903 0.1144 0.4169 0.3767 0.3767 0.3439 0.3439 0.1625 0.1670
0.1733 0.1791 0.1846 0.1989 0.3116 0.3003 0.3003 0.2824 0.2602 0.2370
0.2370 0.2440 0.2411 0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.61017956
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403372.63260601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07548990
PAW double counting = 64340.70387997 -62719.57289383
entropy T*S EENTRO = -0.00239564
eigenvalues EBANDS = -2499.23351404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.43996283 eV
energy without entropy = -409.43756718 energy(sigma->0) = -409.43916428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11415
total energy-change (2. order) :-0.2979535E-01 (-0.8257796E-04)
number of electron 674.0000010 magnetization 0.1615672
augmentation part 200.3151056 magnetization 0.1380884
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.222658 electrons x Angstroem
Tr[quadrupol] -14400.652518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001450 eV
added-field ion interaction -16.492477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14018E-01 rms(broyden)= 0.14017E-01
rms(prec ) = 0.18256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
19.8096 9.5858 2.5804 2.5804 1.9650 1.9650 1.8245 1.8245 1.1433 0.7895
0.7895 0.7984 0.7984 0.8079 0.6322 0.6322 0.5950 0.5950 0.5602 0.5602
0.4117 0.4032 0.3656 0.3599 0.1627 0.1644 0.1757 0.1774 0.1800 0.2001
0.2190 0.2967 0.2967 0.3105 0.3105 0.2707 0.2671 0.2366 0.2416 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.15837601
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403374.88269529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05411030
PAW double counting = 64335.56465492 -62714.39756600
entropy T*S EENTRO = -0.00227817
eigenvalues EBANDS = -2496.57625720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46975817 eV
energy without entropy = -409.46748000 energy(sigma->0) = -409.46899878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10167
total energy-change (2. order) : 0.1072785E-02 (-0.1358375E-04)
number of electron 674.0000010 magnetization 0.1589815
augmentation part 200.3159086 magnetization 0.1401180
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.225195 electrons x Angstroem
Tr[quadrupol] -14400.786508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001484 eV
added-field ion interaction -15.336629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89120E-02 rms(broyden)= 0.89115E-02
rms(prec ) = 0.95109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3994
19.7479 9.8818 2.6735 2.6735 1.9694 1.9694 1.8913 1.8015 1.3824 0.7543
0.7543 0.6703 0.6703 0.8044 0.7647 0.7647 0.6555 0.6555 0.6146 0.6146
0.4486 0.4024 0.4024 0.1458 0.3601 0.3601 0.1628 0.1677 0.1737 0.1791
0.1998 0.2082 0.3122 0.2972 0.2972 0.2658 0.2658 0.2371 0.2442 0.2417
0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.31419093
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403376.45585827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06068180
PAW double counting = 64336.87608247 -62715.72230439
entropy T*S EENTRO = -0.00225130
eigenvalues EBANDS = -2496.15112390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46868539 eV
energy without entropy = -409.46643409 energy(sigma->0) = -409.46793495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11079
total energy-change (2. order) :-0.2444588E-01 (-0.2768529E-04)
number of electron 674.0000010 magnetization 0.0391876
augmentation part 200.3155505 magnetization 0.0167435
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.239045 electrons x Angstroem
Tr[quadrupol] -14400.891808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001672 eV
added-field ion interaction -16.279832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67983E-02 rms(broyden)= 0.67980E-02
rms(prec ) = 0.75276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4179
20.2114 9.9851 3.2222 2.5557 1.8925 1.8925 2.1884 1.6543 1.6543 0.7635
0.7635 0.9246 0.9246 0.6485 0.6485 0.7653 0.7210 0.7210 0.6543 0.5994
0.5994 0.1409 0.4087 0.3975 0.3869 0.3633 0.3478 0.1628 0.1676 0.1737
0.1791 0.1999 0.2075 0.3107 0.3000 0.2959 0.2785 0.2682 0.2502 0.2371
0.2448 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.37079982
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403379.15485353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.04314605
PAW double counting = 64334.99890053 -62713.83925373
entropy T*S EENTRO = -0.00220773
eigenvalues EBANDS = -2492.52155994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.49313127 eV
energy without entropy = -409.49092354 energy(sigma->0) = -409.49239536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11488
total energy-change (2. order) :-0.3293423E-01 (-0.3195151E-04)
number of electron 674.0000010 magnetization -0.0187748
augmentation part 200.3172899 magnetization -0.0196980
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.254574 electrons x Angstroem
Tr[quadrupol] -14400.944341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001896 eV
added-field ion interaction -18.856506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49350E-02 rms(broyden)= 0.49345E-02
rms(prec ) = 0.61192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
20.2877 10.3332 3.6022 2.4046 2.4046 1.9027 1.9027 1.6854 1.6854 0.7600
0.7600 0.9518 0.8667 0.8216 0.8216 0.6645 0.6645 0.6508 0.6508 0.6174
0.6174 0.4612 0.3978 0.3978 0.1415 0.3716 0.3590 0.1629 0.1674 0.1736
0.1790 0.1999 0.2065 0.3337 0.3095 0.3002 0.2936 0.2782 0.2676 0.2371
0.2485 0.2449 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.79390126
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403381.84063732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01291341
PAW double counting = 64332.92175310 -62711.76549197
entropy T*S EENTRO = -0.00217446
eigenvalues EBANDS = -2487.25822678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.52606550 eV
energy without entropy = -409.52389104 energy(sigma->0) = -409.52534068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9689
total energy-change (2. order) :-0.1828424E-01 (-0.1388831E-04)
number of electron 674.0000010 magnetization -0.0069064
augmentation part 200.3177604 magnetization 0.0026342
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.261769 electrons x Angstroem
Tr[quadrupol] -14400.998017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002005 eV
added-field ion interaction -19.389456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42937E-02 rms(broyden)= 0.42934E-02
rms(prec ) = 0.49678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
20.3314 10.7910 3.8867 2.4270 2.4270 1.8912 1.8912 1.6975 1.6975 1.1794
0.7429 0.7429 0.9043 0.9043 0.6670 0.6670 0.7780 0.7024 0.7024 0.7052
0.5807 0.5807 0.4353 0.3935 0.3935 0.1415 0.3642 0.3523 0.1629 0.1673
0.1737 0.1790 0.1999 0.2066 0.3160 0.3047 0.3004 0.2928 0.2768 0.2676
0.2370 0.2462 0.2454 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.26084258
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403383.00227709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99566132
PAW double counting = 64332.71142084 -62711.55935993
entropy T*S EENTRO = -0.00215319
eigenvalues EBANDS = -2485.56038154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.54434974 eV
energy without entropy = -409.54219655 energy(sigma->0) = -409.54363201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8906
total energy-change (2. order) :-0.8849040E-02 (-0.9977551E-05)
number of electron 674.0000010 magnetization -0.0152655
augmentation part 200.3168631 magnetization -0.0092466
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.264882 electrons x Angstroem
Tr[quadrupol] -14401.012676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002053 eV
added-field ion interaction -19.620073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22844E-02 rms(broyden)= 0.22840E-02
rms(prec ) = 0.25389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
15.7935 10.7433 4.0009 2.3612 2.3612 1.5737 1.5737 1.5617 1.5617 0.9859
0.9239 0.9239 0.7102 0.7102 0.6159 0.6159 0.7805 0.6803 0.5802 0.5802
0.4769 0.1303 0.3944 0.3784 0.1629 0.1674 0.1737 0.1791 0.3536 0.3430
0.2140 0.3096 0.3026 0.2970 0.2762 0.2645 0.2364 0.2466 0.2427 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.03017830
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403383.59898795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98892837
PAW double counting = 64333.55338558 -62712.40130804
entropy T*S EENTRO = -0.00217740
eigenvalues EBANDS = -2484.73511492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55319878 eV
energy without entropy = -409.55102138 energy(sigma->0) = -409.55247298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8238
total energy-change (2. order) :-0.3283107E-02 (-0.5270675E-05)
number of electron 674.0000010 magnetization -0.0210627
augmentation part 200.3169264 magnetization -0.0145359
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.268349 electrons x Angstroem
Tr[quadrupol] -14401.045550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002107 eV
added-field ion interaction -19.876829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20830E-02 rms(broyden)= 0.20827E-02
rms(prec ) = 0.23620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
15.8318 11.1434 4.2641 2.3384 2.3384 1.5781 1.5781 1.5874 1.5874 1.0660
1.0660 0.7141 0.7141 0.8379 0.8379 0.6253 0.6253 0.6564 0.6564 0.6119
0.4779 0.1245 0.4145 0.1629 0.1673 0.1738 0.1791 0.3758 0.3683 0.3476
0.2140 0.3328 0.3095 0.3026 0.2907 0.2644 0.2751 0.2363 0.2464 0.2425
0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.77336785
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403384.37447826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98646918
PAW double counting = 64333.29641524 -62712.14265683
entropy T*S EENTRO = -0.00218458
eigenvalues EBANDS = -2483.70531177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55648189 eV
energy without entropy = -409.55429731 energy(sigma->0) = -409.55575370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6766
total energy-change (2. order) :-0.1213410E-02 (-0.1278759E-05)
number of electron 674.0000010 magnetization -0.0088601
augmentation part 200.3168094 magnetization -0.0017371
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.270761 electrons x Angstroem
Tr[quadrupol] -14401.107281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002145 eV
added-field ion interaction -19.247650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19473E-02 rms(broyden)= 0.19469E-02
rms(prec ) = 0.21775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3806
15.8040 11.5981 4.2925 2.3798 2.1862 1.5320 1.5320 1.8293 1.8293 1.3557
1.0173 0.7147 0.7147 0.8348 0.8348 0.7978 0.6290 0.6290 0.6455 0.5785
0.5785 0.4720 0.1228 0.1630 0.1673 0.1738 0.1791 0.3990 0.3784 0.3562
0.3451 0.2136 0.3139 0.3039 0.3039 0.2803 0.2643 0.2707 0.2464 0.2364
0.2422 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.40250919
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403384.90458669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98628065
PAW double counting = 64333.14211208 -62711.98722784
entropy T*S EENTRO = -0.00217999
eigenvalues EBANDS = -2483.80649996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55769530 eV
energy without entropy = -409.55551531 energy(sigma->0) = -409.55696864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6721
total energy-change (2. order) :-0.8147950E-03 (-0.9711056E-06)
number of electron 674.0000010 magnetization 0.0063296
augmentation part 200.3167706 magnetization 0.0102173
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.271559 electrons x Angstroem
Tr[quadrupol] -14401.194523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002157 eV
added-field ion interaction -17.683971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12943E-02 rms(broyden)= 0.12938E-02
rms(prec ) = 0.14204E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3884
15.6712 12.1367 4.3221 2.4461 2.2387 2.2387 1.9694 1.5461 1.5461 1.4248
1.0289 0.8679 0.8679 0.7160 0.7160 0.8186 0.6232 0.6232 0.6618 0.6618
0.5864 0.4807 0.1372 0.4000 0.1629 0.1684 0.1732 0.1792 0.3783 0.3556
0.3413 0.3413 0.2123 0.3091 0.3040 0.2957 0.2768 0.2636 0.2358 0.2358
0.2488 0.2499 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.96617487
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403385.07037608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98586451
PAW double counting = 64333.01761362 -62711.86052351
entropy T*S EENTRO = -0.00218920
eigenvalues EBANDS = -2485.20697158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55851009 eV
energy without entropy = -409.55632089 energy(sigma->0) = -409.55778036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6688
total energy-change (2. order) :-0.7180776E-03 (-0.6763302E-06)
number of electron 674.0000010 magnetization 0.0106095
augmentation part 200.3165638 magnetization 0.0104589
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.272460 electrons x Angstroem
Tr[quadrupol] -14401.242508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002172 eV
added-field ion interaction -16.929680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85164E-03 rms(broyden)= 0.85087E-03
rms(prec ) = 0.10488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
15.4163 12.4515 4.3351 2.5019 2.4035 2.4035 1.5748 1.5748 1.9064 1.4573
1.0465 0.8972 0.8972 0.7227 0.7227 0.8196 0.6289 0.6289 0.6741 0.6741
0.5635 0.5119 0.4487 0.4147 0.1460 0.3801 0.1629 0.1694 0.1730 0.1793
0.3553 0.3450 0.2114 0.3239 0.3108 0.3006 0.2904 0.2755 0.2660 0.2320
0.2360 0.2412 0.2478 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.72045217
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403385.28473557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98565581
PAW double counting = 64332.94932643 -62711.79098183
entropy T*S EENTRO = -0.00219270
eigenvalues EBANDS = -2485.74864975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55922817 eV
energy without entropy = -409.55703547 energy(sigma->0) = -409.55849727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4945
total energy-change (2. order) :-0.2650973E-03 (-0.2010516E-06)
number of electron 674.0000010 magnetization 0.0016702
augmentation part 200.3165488 magnetization 0.0001636
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.271512 electrons x Angstroem
Tr[quadrupol] -14401.741842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002157 eV
added-field ion interaction -7.149726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83747E-03 rms(broyden)= 0.83669E-03
rms(prec ) = 0.10593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
11.5643 5.0735 4.5612 2.4383 2.0448 2.0448 1.8346 1.4990 1.4990 1.1849
0.7799 0.7799 0.9745 0.9745 0.7573 0.7573 0.6737 0.5287 0.5287 0.5898
0.5227 0.0748 0.4134 0.3911 0.1630 0.1663 0.1788 0.3650 0.3462 0.3151
0.3062 0.2906 0.2906 0.2742 0.2562 0.2307 0.2327 0.2379 0.2417 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.50042127
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403385.40799830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98558061
PAW double counting = 64332.91266906 -62711.75453918
entropy T*S EENTRO = -0.00219668
eigenvalues EBANDS = -2495.40532732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55949327 eV
energy without entropy = -409.55729658 energy(sigma->0) = -409.55876104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4962
total energy-change (2. order) :-0.2373118E-03 (-0.1387908E-06)
number of electron 674.0000010 magnetization 0.0032213
augmentation part 200.3167703 magnetization 0.0032438
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.272684 electrons x Angstroem
Tr[quadrupol] -14401.966131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002175 eV
added-field ion interaction -3.112642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61539E-03 rms(broyden)= 0.61436E-03
rms(prec ) = 0.73951E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
11.5646 5.1521 4.6312 2.5031 1.6228 1.6228 1.9236 1.9236 2.0116 1.4964
0.7803 0.7803 0.9949 0.9150 0.9150 0.7602 0.6807 0.5151 0.5151 0.5972
0.5617 0.0639 0.4685 0.4026 0.3896 0.3495 0.3495 0.1630 0.1664 0.1789
0.3149 0.3065 0.2890 0.2890 0.2745 0.2534 0.2472 0.2305 0.2322 0.2368
0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.53748678
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403385.66578350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98528274
PAW double counting = 64332.67194850 -62711.51441578
entropy T*S EENTRO = -0.00219498
eigenvalues EBANDS = -2499.18395162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55973058 eV
energy without entropy = -409.55753560 energy(sigma->0) = -409.55899892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4571
total energy-change (2. order) :-0.8836315E-04 (-0.1566700E-06)
number of electron 674.0000010 magnetization 0.0020522
augmentation part 200.3167363 magnetization 0.0018131
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.274294 electrons x Angstroem
Tr[quadrupol] -14402.066351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002201 eV
added-field ion interaction -1.494245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12957E-02 rms(broyden)= 0.12952E-02
rms(prec ) = 0.18661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
11.5463 5.1288 5.1288 2.4982 1.9258 1.9258 2.0091 1.6037 1.6037 1.6145
1.0992 0.7846 0.7846 0.9632 0.9632 0.7084 0.6745 0.6745 0.5938 0.5174
0.5174 0.0369 0.4737 0.4142 0.4142 0.3888 0.3589 0.1629 0.1664 0.1789
0.3166 0.3160 0.3038 0.2891 0.2891 0.2736 0.2556 0.2310 0.2310 0.2359
0.2462 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.15585732
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403385.95585621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98581593
PAW double counting = 64332.67311631 -62711.51640201
entropy T*S EENTRO = -0.00219246
eigenvalues EBANDS = -2500.51205510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55981894 eV
energy without entropy = -409.55762649 energy(sigma->0) = -409.55908812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.6713992E-04 (-0.4081588E-07)
number of electron 674.0000010 magnetization -0.0011908
augmentation part 200.3167281 magnetization -0.0012370
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.274877 electrons x Angstroem
Tr[quadrupol] -14402.115788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002210 eV
added-field ion interaction -0.677289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10432E-02 rms(broyden)= 0.10426E-02
rms(prec ) = 0.15125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
11.5029 6.2776 5.3614 2.4811 2.0294 2.0294 1.8976 1.8976 1.4249 1.4249
1.1658 0.7951 0.7951 0.9766 0.9766 0.7341 0.7341 0.7088 0.0445 0.5306
0.5306 0.5818 0.4971 0.4971 0.4080 0.3871 0.1665 0.1628 0.1790 0.3574
0.3447 0.2108 0.3146 0.3068 0.2887 0.2894 0.2733 0.2306 0.2562 0.2360
0.2473 0.2473 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97280443
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403386.07386057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98596337
PAW double counting = 64332.68638187 -62711.52999731
entropy T*S EENTRO = -0.00219196
eigenvalues EBANDS = -2501.21088318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55988608 eV
energy without entropy = -409.55769412 energy(sigma->0) = -409.55915543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3622
total energy-change (2. order) :-0.7896543E-04 (-0.7881221E-07)
number of electron 674.0000010 magnetization -0.0050723
augmentation part 200.3167203 magnetization -0.0045641
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.275747 electrons x Angstroem
Tr[quadrupol] -14402.127627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002224 eV
added-field ion interaction -0.679433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87611E-03 rms(broyden)= 0.87542E-03
rms(prec ) = 0.12598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
11.4211 8.1079 5.1640 2.4573 2.0433 2.0433 1.9767 1.9767 1.4219 1.4219
1.1282 1.0543 1.0156 0.7456 0.7456 0.7792 0.7792 0.7089 0.0533 0.6292
0.5056 0.5056 0.5398 0.5398 0.3974 0.3974 0.1628 0.1665 0.1792 0.1729
0.3630 0.3630 0.3325 0.3121 0.3014 0.2878 0.2893 0.2750 0.2542 0.2300
0.2349 0.2472 0.2432 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97064618
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403386.25806139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98615519
PAW double counting = 64332.65351323 -62711.49745286
entropy T*S EENTRO = -0.00219285
eigenvalues EBANDS = -2501.02446982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55996505 eV
energy without entropy = -409.55777220 energy(sigma->0) = -409.55923410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2974
total energy-change (2. order) :-0.4949647E-04 (-0.2744171E-07)
number of electron 674.0000010 magnetization 0.0004883
augmentation part 200.3167356 magnetization 0.0017844
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.276370 electrons x Angstroem
Tr[quadrupol] -14402.135817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002235 eV
added-field ion interaction -0.680968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65753E-03 rms(broyden)= 0.65660E-03
rms(prec ) = 0.90145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2199
10.8549 8.7941 4.5607 2.4117 1.8671 1.8671 1.7340 1.3463 1.3463 1.1497
1.0041 1.0041 0.9089 0.9089 0.7143 0.6287 0.6287 0.5227 0.5227 0.0606
0.5419 0.3957 0.3957 0.4093 0.3887 0.1633 0.1664 0.1729 0.3556 0.3275
0.3100 0.2963 0.2928 0.2738 0.2738 0.2315 0.2346 0.2466 0.2419 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96910062
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403386.37315984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98622025
PAW double counting = 64332.60915085 -62711.45328097
entropy T*S EENTRO = -0.00219192
eigenvalues EBANDS = -2500.90775082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56001455 eV
energy without entropy = -409.55782263 energy(sigma->0) = -409.55928391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.7714552E-06 (-0.1021933E-06)
number of electron 674.0000010 magnetization 0.0004883
augmentation part 200.3167356 magnetization 0.0017844
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.277214 electrons x Angstroem
Tr[quadrupol] -14402.103778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002248 eV
added-field ion interaction -1.510152 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.13990336
Ewald energy TEWEN = 353444.66126396
-Hartree energ DENC = -403386.54941628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98669423
PAW double counting = 64332.61394125 -62711.45806356
entropy T*S EENTRO = -0.00219113
eigenvalues EBANDS = -2499.90277892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56001377 eV
energy without entropy = -409.55782264 energy(sigma->0) = -409.55928340
--------------------------------------------------------------------------------------------------------
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 -73.7758 2 -73.7644 3 -73.7705 4 -73.7778 5 -73.7773
6 -73.7795 7 -73.7755 8 -73.7801 9 -73.7819 10 -73.7661
11 -73.7737 12 -73.7630 13 -73.7777 14 -73.7707 15 -73.7811
16 -73.7720 17 -74.2864 18 -74.3020 19 -74.2828 20 -74.2898
21 -74.2822 22 -74.2987 23 -74.2901 24 -74.3071 25 -74.2904
26 -74.2864 27 -74.2915 28 -74.2855 29 -74.3002 30 -74.2918
31 -74.2930 32 -74.2997 33 -74.3102 34 -74.2853 35 -74.3157
36 -74.2908 37 -74.2827 38 -74.2771 39 -74.2874 40 -74.2878
41 -74.2936 42 -74.2925 43 -74.2935 44 -74.2906 45 -74.2891
46 -74.2917 47 -74.3130 48 -74.2808 49 -73.7900 50 -73.7558
51 -73.8028 52 -73.7794 53 -73.8166 54 -73.7530 55 -73.7927
56 -73.7798 57 -73.7740 58 -73.7774 59 -73.7729 60 -73.7950
61 -73.7853 62 -73.7981 63 -73.7588 64 -73.7767 65 -38.2256
66 -44.2332 67 -40.4328 68 -40.7298 69 -75.4676 70 -76.2297
71 -77.8298 72 -78.1852 73 -95.3546
E-fermi : -0.1235 XC(G=0): -5.1297 alpha+bet : -5.3860
Fermi energy: -0.1234984086
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3711 1.00000
2 -23.6793 1.00000
3 -21.1785 1.00000
4 -20.4745 1.00000
5 -10.5972 1.00000
6 -9.8228 1.00000
7 -9.7185 1.00000
8 -9.4043 1.00000
9 -8.7500 1.00000
10 -8.3626 1.00000
11 -8.1014 1.00000
12 -7.8855 1.00000
13 -7.8843 1.00000
14 -7.8818 1.00000
15 -7.8803 1.00000
16 -7.8787 1.00000
17 -7.8745 1.00000
18 -7.2506 1.00000
19 -7.1993 1.00000
20 -6.9539 1.00000
21 -6.9522 1.00000
22 -6.9495 1.00000
23 -6.8115 1.00000
24 -6.8109 1.00000
25 -6.8097 1.00000
26 -6.8032 1.00000
27 -6.7986 1.00000
28 -6.7953 1.00000
29 -6.7918 1.00000
30 -6.7890 1.00000
31 -6.7881 1.00000
32 -6.5562 1.00000
33 -6.3490 1.00000
34 -6.3470 1.00000
35 -6.3457 1.00000
36 -6.0567 1.00000
37 -6.0531 1.00000
38 -6.0489 1.00000
39 -6.0471 1.00000
40 -6.0445 1.00000
41 -6.0430 1.00000
42 -6.0399 1.00000
43 -6.0379 1.00000
44 -6.0357 1.00000
45 -6.0348 1.00000
46 -6.0332 1.00000
47 -6.0310 1.00000
48 -6.0306 1.00000
49 -6.0245 1.00000
50 -6.0235 1.00000
51 -5.9492 1.00000
52 -5.9418 1.00000
53 -5.9404 1.00000
54 -5.8852 1.00000
55 -5.8797 1.00000
56 -5.8787 1.00000
57 -5.8757 1.00000
58 -5.8748 1.00000
59 -5.8704 1.00000
60 -5.8557 1.00000
61 -5.7109 1.00000
62 -5.7006 1.00000
63 -5.6871 1.00000
64 -5.6835 1.00000
65 -5.6822 1.00000
66 -5.6758 1.00000
67 -5.5637 1.00000
68 -5.5633 1.00000
69 -5.5555 1.00000
70 -5.5542 1.00000
71 -5.5533 1.00000
72 -5.5502 1.00000
73 -5.4734 1.00000
74 -5.2192 1.00000
75 -5.2119 1.00000
76 -5.2094 1.00000
77 -5.2077 1.00000
78 -5.2052 1.00000
79 -5.1979 1.00000
80 -5.1389 1.00000
81 -5.1169 1.00000
82 -5.1092 1.00000
83 -5.0590 1.00000
84 -5.0577 1.00000
85 -5.0498 1.00000
86 -5.0480 1.00000
87 -5.0438 1.00000
88 -5.0398 1.00000
89 -5.0129 1.00000
90 -5.0079 1.00000
91 -5.0054 1.00000
92 -5.0021 1.00000
93 -5.0018 1.00000
94 -5.0012 1.00000
95 -4.8274 1.00000
96 -4.6155 1.00000
97 -4.6104 1.00000
98 -4.5976 1.00000
99 -4.5926 1.00000
100 -4.5889 1.00000
101 -4.5828 1.00000
102 -4.5481 1.00000
103 -4.5454 1.00000
104 -4.5420 1.00000
105 -4.5385 1.00000
106 -4.5363 1.00000
107 -4.5335 1.00000
108 -4.5329 1.00000
109 -4.5302 1.00000
110 -4.5291 1.00000
111 -4.5277 1.00000
112 -4.5208 1.00000
113 -4.4892 1.00000
114 -4.4103 1.00000
115 -4.4047 1.00000
116 -4.4009 1.00000
117 -4.4007 1.00000
118 -4.3977 1.00000
119 -4.3951 1.00000
120 -4.1547 1.00000
121 -4.1317 1.00000
122 -4.1195 1.00000
123 -4.1137 1.00000
124 -4.1113 1.00000
125 -4.1041 1.00000
126 -4.0961 1.00000
127 -4.0942 1.00000
128 -4.0899 1.00000
129 -4.0271 1.00000
130 -4.0266 1.00000
131 -4.0197 1.00000
132 -3.9849 1.00000
133 -3.9688 1.00000
134 -3.9650 1.00000
135 -3.9527 1.00000
136 -3.9518 1.00000
137 -3.9430 1.00000
138 -3.9403 1.00000
139 -3.8460 1.00000
140 -3.8185 1.00000
141 -3.8110 1.00000
142 -3.8087 1.00000
143 -3.8031 1.00000
144 -3.7995 1.00000
145 -3.7889 1.00000
146 -3.7879 1.00000
147 -3.7863 1.00000
148 -3.6952 1.00000
149 -3.6747 1.00000
150 -3.6736 1.00000
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160 -3.4730 1.00000
161 -3.3265 1.00000
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165 -3.3127 1.00000
166 -3.3075 1.00000
167 -3.2234 1.00000
168 -3.2176 1.00000
169 -3.2149 1.00000
170 -3.2128 1.00000
171 -3.2051 1.00000
172 -3.2023 1.00000
173 -3.1969 1.00000
174 -3.1706 1.00000
175 -3.1506 1.00000
176 -3.1476 1.00000
177 -3.1421 1.00000
178 -3.1356 1.00000
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180 -3.1258 1.00000
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183 -3.1175 1.00000
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186 -3.1106 1.00000
187 -3.1093 1.00000
188 -3.1071 1.00000
189 -3.1000 1.00000
190 -3.0979 1.00000
191 -3.0916 1.00000
192 -3.0902 1.00000
193 -3.0838 1.00000
194 -3.0765 1.00000
195 -2.9944 1.00000
196 -2.9864 1.00000
197 -2.9803 1.00000
198 -2.9796 1.00000
199 -2.9717 1.00000
200 -2.9649 1.00000
201 -2.9313 1.00000
202 -2.9233 1.00000
203 -2.9117 1.00000
204 -2.9071 1.00000
205 -2.9059 1.00000
206 -2.8832 1.00000
207 -2.8526 1.00000
208 -2.8329 1.00000
209 -2.8249 1.00000
210 -2.8193 1.00000
211 -2.8020 1.00000
212 -2.7968 1.00000
213 -2.7910 1.00000
214 -2.7852 1.00000
215 -2.7403 1.00000
216 -2.5711 1.00000
217 -2.4245 1.00000
218 -2.4195 1.00000
219 -2.4123 1.00000
220 -2.4078 1.00000
221 -2.4055 1.00000
222 -2.4013 1.00000
223 -2.3756 1.00000
224 -2.3570 1.00000
225 -2.3533 1.00000
226 -2.3495 1.00000
227 -2.3469 1.00000
228 -2.3419 1.00000
229 -2.2958 1.00000
230 -2.2909 1.00000
231 -2.2866 1.00000
232 -2.2692 1.00000
233 -2.2334 1.00000
234 -2.2197 1.00000
235 -2.1756 1.00000
236 -2.1489 1.00000
237 -2.1442 1.00000
238 -2.1416 1.00000
239 -2.1376 1.00000
240 -2.1352 1.00000
241 -2.1300 1.00000
242 -2.0615 1.00000
243 -2.0548 1.00000
244 -2.0502 1.00000
245 -2.0467 1.00000
246 -2.0347 1.00000
247 -1.9611 1.00000
248 -1.7784 1.00000
249 -1.7650 1.00000
250 -1.7543 1.00000
251 -1.7512 1.00000
252 -1.7498 1.00000
253 -1.7450 1.00000
254 -1.7102 1.00000
255 -1.6954 1.00000
256 -1.6843 1.00000
257 -1.6760 1.00000
258 -1.6712 1.00000
259 -1.6692 1.00000
260 -1.6654 1.00000
261 -1.6632 1.00000
262 -1.6434 1.00000
263 -1.6368 1.00000
264 -1.6357 1.00000
265 -1.6309 1.00000
266 -1.6267 1.00000
267 -1.6249 1.00000
268 -1.6014 1.00000
269 -1.4725 1.00000
270 -1.4613 1.00000
271 -1.4566 1.00000
272 -1.4500 1.00000
273 -1.4476 1.00000
274 -1.4458 1.00000
275 -1.3954 1.00000
276 -1.3925 1.00000
277 -1.3915 1.00000
278 -1.3875 1.00000
279 -1.3750 1.00000
280 -1.3444 1.00000
281 -1.3429 1.00000
282 -1.3393 1.00000
283 -1.3334 1.00000
284 -1.3274 1.00000
285 -1.3125 1.00000
286 -1.3020 1.00000
287 -1.2725 1.00000
288 -1.2035 1.00000
289 -1.1896 1.00000
290 -1.1824 1.00000
291 -1.1820 1.00000
292 -1.1709 1.00000
293 -1.1675 1.00000
294 -1.1607 1.00000
295 -1.0667 1.00000
296 -1.0647 1.00000
297 -1.0623 1.00000
298 -0.8861 1.00000
299 -0.8838 1.00000
300 -0.8527 1.00000
301 -0.6627 1.00000
302 -0.6593 1.00000
303 -0.6564 1.00000
304 -0.6551 1.00000
305 -0.6520 1.00000
306 -0.6506 1.00000
307 -0.5911 1.00000
308 -0.5884 1.00000
309 -0.5078 1.00000
310 -0.4633 1.00000
311 -0.4590 1.00000
312 -0.4569 1.00000
313 -0.4567 1.00000
314 -0.4329 1.00000
315 -0.4138 1.00000
316 -0.3457 1.00000
317 -0.3292 1.00000
318 -0.3137 1.00000
319 -0.2558 1.00059
320 -0.2546 1.00066
321 -0.2531 1.00076
322 -0.1481 0.86611
323 -0.1384 0.74017
324 -0.0938 0.08257
325 -0.0927 0.07264
326 -0.0872 0.03117
327 -0.0849 0.01767
328 -0.0822 0.00377
329 -0.0795 -0.00767
330 -0.0783 -0.01217
331 -0.0770 -0.01636
332 -0.0759 -0.01952
333 -0.0671 -0.03380
334 -0.0646 -0.03510
335 -0.0604 -0.03526
336 -0.0224 -0.00743
337 -0.0218 -0.00715
338 -0.0191 -0.00595
339 0.1263 -0.00000
340 0.1340 -0.00000
341 0.1394 -0.00000
342 0.1490 -0.00000
343 0.1553 -0.00000
344 0.1564 -0.00000
345 0.1587 -0.00000
346 0.1668 -0.00000
347 0.1746 -0.00000
348 0.1784 -0.00000
349 0.1799 -0.00000
350 0.1816 -0.00000
351 0.1853 -0.00000
352 0.1887 -0.00000
353 0.2518 -0.00000
354 0.4625 -0.00000
355 0.4644 -0.00000
356 0.4651 -0.00000
357 0.4895 -0.00000
358 0.4901 -0.00000
359 0.4913 -0.00000
360 0.5259 -0.00000
361 0.8193 -0.00000
362 0.8337 -0.00000
363 0.8586 -0.00000
364 1.9380 0.00000
365 1.9424 0.00000
366 1.9442 0.00000
367 1.9457 0.00000
368 1.9473 0.00000
369 1.9479 0.00000
370 1.9581 0.00000
371 2.0629 0.00000
372 2.2364 0.00000
373 2.2440 0.00000
374 2.2484 0.00000
375 2.2592 0.00000
376 2.2721 0.00000
377 2.2832 0.00000
378 2.3008 0.00000
379 2.3819 0.00000
380 2.4645 0.00000
381 2.4749 0.00000
382 2.4831 0.00000
383 2.4849 0.00000
384 2.4972 0.00000
385 2.5305 0.00000
386 2.6095 0.00000
387 2.6164 0.00000
388 2.6222 0.00000
389 2.9210 0.00000
390 2.9557 0.00000
391 2.9606 0.00000
392 3.0649 0.00000
393 3.5849 0.00000
394 3.5895 0.00000
395 3.6034 0.00000
396 3.6207 0.00000
397 3.6513 0.00000
398 3.6742 0.00000
399 4.0480 0.00000
400 4.4949 0.00000
401 4.5370 0.00000
402 4.5603 0.00000
403 4.5975 0.00000
404 4.6610 0.00000
405 4.7103 0.00000
406 4.9771 0.00000
407 5.3153 0.00000
408 5.4138 0.00000
409 5.4342 0.00000
410 5.4646 0.00000
411 5.4746 0.00000
412 5.4955 0.00000
413 5.5010 0.00000
414 5.5856 0.00000
415 5.8099 0.00000
416 5.8925 0.00000
417 5.8975 0.00000
418 5.9115 0.00000
419 5.9522 0.00000
420 6.0102 0.00000
421 6.0216 0.00000
422 6.0263 0.00000
423 6.0629 0.00000
424 6.1101 0.00000
425 6.2435 0.00000
426 6.3118 0.00000
427 6.4216 0.00000
428 6.4781 0.00000
429 6.4850 0.00000
430 6.4993 0.00000
431 6.6153 0.00000
432 6.6616 0.00000
433 6.7221 0.00000
434 6.7431 0.00000
435 6.7535 0.00000
436 6.9099 0.00000
437 6.9960 0.00000
438 7.1150 0.00000
439 7.1535 0.00000
440 7.1815 0.00000
441 7.1935 0.00000
442 7.2517 0.00000
443 7.2608 0.00000
444 7.3156 0.00000
445 7.3290 0.00000
446 7.3950 0.00000
447 7.4387 0.00000
448 7.4830 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -26.3710 1.00000
2 -23.6793 1.00000
3 -21.1784 1.00000
4 -20.4743 1.00000
5 -10.5972 1.00000
6 -9.8202 1.00000
7 -9.4779 1.00000
8 -9.4038 1.00000
9 -8.7982 1.00000
10 -8.7496 1.00000
11 -8.1889 1.00000
12 -8.1871 1.00000
13 -8.1329 1.00000
14 -8.0883 1.00000
15 -7.4826 1.00000
16 -7.2981 1.00000
17 -7.2959 1.00000
18 -7.1686 1.00000
19 -7.0069 1.00000
20 -6.9699 1.00000
21 -6.9621 1.00000
22 -6.9569 1.00000
23 -6.9546 1.00000
24 -6.7820 1.00000
25 -6.7802 1.00000
26 -6.7259 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.76380
E6 (eV) : -19.9780
E8 (eV) : -17.7858
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65230 1353.65230 1353.65230
Ewald 389027.90498388142.42393************ -567.86187 -199.81733 -41.90810
Hartree399231.23389398628.80579************ -315.63686 -175.93204 39.71021
E(xc) -2993.39861 -2993.98415 -3012.15463 -0.78036 -0.14360 -0.24271
Local ************************806018.26399 853.55192 374.46974 -18.08497
n-local 310.17048 303.38392 235.87457 -4.46343 2.72821 0.45016
augment 3336.95338 3337.17309 3451.68042 0.72571 -0.63835 0.49546
Kinetic 9871.52058 9871.45269 10195.93141 24.29811 -6.70228 13.57620
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.71615 -39.61220 -26.68053 0.01751 -0.00760 -0.01777
-------------------------------------------------------------------------------------
Total -36.45383 -58.08773 17.27751 -10.14927 -6.04326 -6.02153
in kB -18.88516 -30.09276 8.95073 -5.25790 -3.13075 -3.11949
external pressure = -13.34 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.424E+00 0.520E+00 0.287E+04 0.428E+00 -.531E+00 -.287E+04 -.210E-03 0.134E-01 -.997E+00 -.980E-03 -.411E-03 -.745E-02
0.714E+00 0.983E+00 0.287E+04 -.717E+00 -.968E+00 -.287E+04 0.904E-02 -.133E-01 -.104E+01 -.646E-03 -.955E-03 -.733E-02
0.292E+00 -.208E+01 0.106E+04 -.300E+00 0.210E+01 -.106E+04 0.110E-01 -.190E-01 -.363E+00 -.276E-03 0.198E-05 -.247E-01
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-.245E+01 -.296E+01 0.107E+04 0.247E+01 0.298E+01 -.107E+04 -.227E-01 -.256E-01 -.367E+00 0.768E-03 0.874E-03 -.256E-01
0.306E+01 0.664E+00 0.107E+04 -.305E+01 -.624E+00 -.107E+04 0.570E-02 -.334E-01 -.313E+00 -.531E-03 -.131E-02 -.248E-01
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0.273E+01 0.394E+01 0.106E+04 -.266E+01 -.393E+01 -.106E+04 -.704E-01 -.455E-02 -.433E+00 -.104E-02 -.774E-03 -.249E-01
0.189E+00 -.177E+01 0.107E+04 -.160E+00 0.177E+01 -.106E+04 -.345E-01 -.177E-01 -.351E+00 0.643E-03 0.189E-02 -.255E-01
0.640E+00 0.238E+01 0.106E+04 -.574E+00 -.237E+01 -.106E+04 -.626E-01 -.261E-02 -.447E+00 0.108E-02 -.651E-05 -.253E-01
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-.487E+00 -.555E+01 0.107E+04 0.480E+00 0.554E+01 -.107E+04 0.151E-01 0.142E-01 -.332E+00 0.322E-03 0.414E-03 -.263E-01
0.212E+01 0.836E+00 0.108E+04 -.212E+01 -.840E+00 -.108E+04 -.125E-02 0.197E-01 -.296E+00 -.842E-03 -.101E-02 -.255E-01
0.244E+01 -.453E+01 0.107E+04 -.245E+01 0.452E+01 -.107E+04 0.180E-01 0.636E-02 -.343E+00 -.814E-03 -.411E-03 -.255E-01
-.279E+01 0.377E+01 0.106E+04 0.276E+01 -.378E+01 -.106E+04 0.285E-01 0.816E-02 -.399E+00 0.126E-02 0.206E-03 -.260E-01
-.999E-01 0.523E+00 0.106E+04 0.711E-01 -.544E+00 -.106E+04 0.383E-01 0.235E-01 -.416E+00 -.890E-03 -.285E-03 -.254E-01
-.127E+00 0.554E+01 0.106E+04 0.825E-01 -.555E+01 -.106E+04 0.394E-01 0.413E-02 -.408E+00 -.131E-02 -.520E-03 -.256E-01
-.121E-01 -.238E+01 0.105E+04 0.831E-02 0.230E+01 -.105E+04 0.720E-02 0.751E-01 -.486E+00 0.109E-02 0.125E-02 -.262E-01
0.104E+02 0.170E+02 -.751E+03 -.103E+02 -.170E+02 0.751E+03 -.903E-01 -.135E-01 0.183E+00 -.214E-02 -.130E-02 -.267E-01
0.139E+02 -.506E+01 -.734E+03 -.139E+02 0.505E+01 0.734E+03 0.435E-01 0.180E-01 0.369E+00 -.182E-02 -.136E-02 -.264E-01
0.809E+01 0.896E+01 -.768E+03 -.812E+01 -.896E+01 0.768E+03 0.532E-01 0.538E-02 0.380E+00 -.944E-04 -.656E-03 -.264E-01
0.197E+01 -.430E+01 -.766E+03 -.199E+01 0.428E+01 0.766E+03 0.226E-01 0.330E-01 0.410E+00 0.657E-03 -.451E-03 -.262E-01
0.262E+01 0.135E+02 -.780E+03 -.260E+01 -.135E+02 0.780E+03 -.124E-01 0.201E-01 0.351E+00 -.165E-02 -.104E-02 -.263E-01
-.429E+01 -.574E+01 -.782E+03 0.429E+01 0.573E+01 0.782E+03 0.354E-02 0.110E-01 0.398E+00 0.967E-03 0.102E-02 -.264E-01
0.222E+01 0.570E+01 -.783E+03 -.222E+01 -.572E+01 0.783E+03 -.426E-03 0.202E-01 0.381E+00 -.119E-03 0.892E-03 -.268E-01
0.691E+01 -.561E+01 -.774E+03 -.689E+01 0.568E+01 0.774E+03 -.223E-01 -.778E-01 0.409E+00 -.167E-02 -.519E-03 -.261E-01
-.152E+02 -.766E+01 -.745E+03 0.152E+02 0.762E+01 0.745E+03 -.287E-01 0.456E-01 0.340E+00 0.189E-02 -.584E-04 -.271E-01
-.763E+01 0.138E+02 -.742E+03 0.772E+01 -.138E+02 0.741E+03 -.104E+00 0.458E-01 0.428E+00 0.449E-04 -.628E-03 -.270E-01
-.151E+01 -.794E+01 -.717E+03 0.150E+01 0.793E+01 0.717E+03 0.184E-01 -.143E-01 0.311E+00 -.690E-03 -.757E-03 -.276E-01
-.931E+01 0.533E+01 -.770E+03 0.931E+01 -.542E+01 0.769E+03 -.152E-01 0.114E+00 0.394E+00 0.221E-02 0.454E-04 -.267E-01
-.656E+01 -.153E+02 -.754E+03 0.654E+01 0.154E+02 0.753E+03 0.244E-01 -.141E+00 0.472E+00 0.133E-02 0.212E-02 -.273E-01
-.186E+01 -.986E+00 -.788E+03 0.184E+01 0.998E+00 0.788E+03 0.191E-01 -.192E-01 0.353E+00 0.162E-02 0.200E-02 -.270E-01
0.412E+01 -.179E+02 -.770E+03 -.413E+01 0.179E+02 0.770E+03 0.485E-02 0.422E-01 0.256E+00 -.633E-03 0.555E-03 -.268E-01
-.289E+01 0.637E+01 -.784E+03 0.290E+01 -.637E+01 0.784E+03 -.138E-01 -.889E-03 0.349E+00 0.141E-03 0.162E-03 -.265E-01
0.109E+02 0.579E+02 -.242E+04 -.111E+02 -.585E+02 0.242E+04 0.175E+00 0.574E+00 0.173E+01 -.130E-02 -.117E-02 -.983E-02
0.238E+02 0.568E+02 -.261E+04 -.238E+02 -.571E+02 0.261E+04 0.337E-01 0.243E+00 0.908E+00 -.132E-02 -.630E-03 -.999E-02
0.649E+02 0.536E+02 -.251E+04 -.655E+02 -.544E+02 0.251E+04 0.605E+00 0.783E+00 0.218E+01 -.175E-02 -.972E-03 -.101E-01
-.110E+02 0.631E+02 -.258E+04 0.110E+02 -.633E+02 0.258E+04 -.169E-01 0.188E+00 0.800E+00 -.498E-03 -.101E-02 -.925E-02
0.230E+02 -.781E+02 -.246E+04 -.227E+02 0.789E+02 0.246E+04 -.244E+00 -.850E+00 0.210E+01 -.178E-02 -.641E-03 -.935E-02
0.117E+02 -.239E+02 -.262E+04 -.117E+02 0.240E+02 0.262E+04 0.679E-01 -.663E-01 0.838E+00 -.134E-02 -.370E-04 -.895E-02
0.494E+02 -.278E+02 -.257E+04 -.498E+02 0.280E+02 0.257E+04 0.351E+00 -.222E+00 0.115E+01 -.110E-02 -.711E-03 -.995E-02
0.735E+01 0.666E+01 -.264E+04 -.738E+01 -.665E+01 0.264E+04 0.202E-01 -.794E-02 0.929E+00 -.460E-03 -.382E-03 -.965E-02
0.114E+02 0.173E+02 -.264E+04 -.115E+02 -.174E+02 0.264E+04 0.465E-01 0.118E+00 0.919E+00 0.558E-03 0.114E-02 -.101E-01
-.148E+01 0.119E+02 -.262E+04 0.141E+01 -.119E+02 0.262E+04 0.794E-01 0.215E-01 0.944E+00 0.120E-02 -.136E-03 -.992E-02
-.248E+02 0.189E+02 -.263E+04 0.248E+02 -.190E+02 0.263E+04 -.289E-02 0.692E-01 0.888E+00 0.127E-02 0.873E-03 -.939E-02
-.726E+02 0.242E+02 -.251E+04 0.729E+02 -.243E+02 0.251E+04 -.394E+00 0.888E-01 0.774E+00 0.189E-02 -.509E-03 -.954E-02
-.130E+02 -.227E+02 -.263E+04 0.131E+02 0.228E+02 0.263E+04 -.485E-01 -.629E-01 0.922E+00 0.126E-02 0.167E-02 -.974E-02
-.419E+02 -.787E+02 -.246E+04 0.422E+02 0.791E+02 0.246E+04 -.414E+00 -.314E+00 0.806E+00 0.929E-03 0.417E-03 -.969E-02
-.565E+01 -.504E+02 -.262E+04 0.570E+01 0.506E+02 0.262E+04 -.476E-01 -.152E+00 0.910E+00 0.550E-03 0.190E-02 -.899E-02
-.362E+02 -.291E+02 -.261E+04 0.362E+02 0.292E+02 0.261E+04 -.238E-01 -.436E-01 0.932E+00 0.201E-02 0.231E-03 -.955E-02
-.216E+02 0.475E+02 -.260E+03 0.211E+02 -.455E+02 0.260E+03 -.302E+00 0.975E+00 0.573E+00 0.559E-04 -.101E-03 0.463E-03
-.530E+02 -.521E+02 -.221E+03 0.675E+02 0.656E+02 0.192E+03 -.642E+01 -.565E+01 0.132E+02 0.846E-04 0.472E-04 0.395E-03
-.394E+02 0.407E+02 -.312E+03 0.504E+02 -.460E+02 0.316E+03 -.837E+01 0.471E+01 -.267E+01 -.101E-03 -.487E-04 0.498E-03
0.236E+02 -.993E+02 -.326E+03 -.240E+02 0.111E+03 0.329E+03 0.650E+00 -.953E+01 -.234E+01 -.144E-03 0.837E-04 0.559E-03
-.394E+02 -.113E+03 -.172E+04 0.135E+02 0.977E+02 0.176E+04 0.184E+02 0.570E+01 -.326E+02 0.125E-04 0.157E-03 0.301E-02
0.175E+03 -.809E+00 -.181E+04 -.210E+03 -.227E+02 0.179E+04 0.328E+02 0.220E+02 0.185E+02 -.894E-03 -.174E-03 0.290E-02
-.296E+03 0.222E+03 -.159E+04 0.342E+03 -.247E+03 0.158E+04 -.414E+02 0.197E+02 0.106E+02 0.483E-03 -.262E-03 0.391E-02
0.300E+03 -.103E+03 -.164E+04 -.374E+03 0.136E+03 0.164E+04 0.547E+02 -.271E+02 -.506E+01 -.571E-03 0.189E-03 0.432E-02
-.108E+03 0.514E+02 -.174E+04 0.111E+03 -.476E+02 0.176E+04 0.119E+02 -.616E+01 -.103E+02 0.571E-04 -.569E-04 0.457E-02
-----------------------------------------------------------------------------------------------
-.621E+02 -.492E+01 0.105E+02 -.313E-12 -.242E-12 -.182E-10 0.621E+02 0.492E+01 -.937E+01 -.868E-03 -.104E-03 -.109E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00183 6.36671 0.02014 0.004000 -0.002965 -0.004147
9.61835 8.76700 0.01485 0.006004 -0.003537 0.002798
8.23295 6.36744 0.02136 -0.002432 -0.005190 -0.029002
6.84475 8.76757 0.02632 -0.001096 -0.002403 -0.013936
12.38670 3.96495 0.02158 0.005518 -0.000341 -0.009874
11.00417 1.56259 0.03031 -0.002260 -0.000822 -0.003012
9.61839 3.96494 0.02372 -0.000349 -0.004160 -0.017150
2.68950 1.56513 0.02139 0.000743 0.000783 0.006823
15.15962 8.76680 0.02999 0.003152 -0.001915 -0.004634
13.77158 6.36784 0.01680 0.003971 -0.001740 -0.008322
12.38713 8.76603 0.02156 0.003648 -0.001331 0.003461
5.45868 6.36734 0.01672 0.001345 -0.006904 -0.014382
8.23100 1.56204 0.02650 -0.000468 0.003332 -0.001306
6.84724 3.96353 0.02036 -0.004281 -0.000934 -0.009629
5.45986 1.56340 0.02669 0.003008 0.001486 -0.005717
4.07312 3.96383 0.01878 0.005167 0.000710 -0.016362
12.38789 7.16180 2.31770 0.002573 -0.001211 0.002856
11.00487 4.75814 2.31790 -0.012681 0.001446 -0.001423
9.61955 7.16455 2.31430 -0.007630 -0.000742 -0.008387
13.77326 4.76037 2.30732 0.014334 0.005103 0.014916
11.00435 9.56106 2.32249 -0.003981 -0.004116 0.009797
4.07917 2.36235 2.32320 0.002878 0.005185 -0.008173
8.23592 9.56684 2.31377 -0.004473 -0.018678 0.028619
12.39415 2.35773 2.32187 0.004207 0.008425 0.002471
8.23337 4.75944 2.31163 -0.002694 0.017304 -0.018587
6.84358 7.16179 2.31156 0.008224 0.002887 -0.002186
5.45979 4.75813 2.30599 -0.001082 0.014233 0.021757
15.15969 7.15995 2.31527 0.006687 -0.002324 0.003808
9.61966 2.35559 2.32081 0.002813 0.002900 -0.001779
13.77281 9.56095 2.32628 0.008565 0.002401 -0.002705
6.84639 2.35968 2.32268 -0.006319 -0.005596 -0.008957
16.54733 9.55703 2.33280 0.004437 -0.009274 0.002948
5.46479 3.15468 4.58072 -0.045000 -0.010623 -0.084839
4.06838 5.55319 4.55350 0.020659 0.004658 -0.004245
2.68426 3.15277 4.57528 0.027902 0.008961 0.004087
12.38480 5.55109 4.57062 -0.000147 0.006443 -0.021163
6.84558 0.75596 4.58812 0.004686 0.005311 -0.021147
11.00240 7.95738 4.58256 0.005661 0.007627 -0.022523
4.07402 0.75992 4.58400 0.002440 0.002297 -0.016555
13.77484 7.96356 4.57672 -0.004665 -0.012073 -0.011186
9.62414 5.55415 4.56563 -0.004219 0.003748 -0.028673
8.24314 3.14991 4.56805 -0.019162 0.025578 0.009120
6.84762 5.55894 4.55156 0.003638 -0.024626 0.018470
11.00928 3.14348 4.57811 -0.018175 0.028904 -0.020399
8.23073 7.97547 4.56082 0.011105 -0.031912 -0.006876
1.30169 0.75687 4.58830 0.002387 -0.005303 -0.022705
5.45996 7.95538 4.58720 -0.004133 -0.003662 -0.025102
9.62025 0.75281 4.59108 -0.007443 0.002281 -0.023071
6.84570 3.93948 6.83444 0.036603 0.021773 0.048605
5.45382 1.54148 6.88806 0.014833 0.032013 -0.006122
4.04683 3.94413 6.84667 0.072530 0.017922 0.004898
8.23211 1.54488 6.88460 -0.000492 0.073612 0.086651
5.45714 6.35662 6.84142 0.034740 -0.028293 -0.048520
15.15460 8.75537 6.89228 0.009481 -0.006080 -0.004664
13.75596 6.36062 6.84200 0.007346 0.001290 0.016945
12.38572 8.75508 6.88803 -0.002658 0.004701 -0.010580
2.68034 1.54692 6.88828 0.005190 0.000739 -0.013834
12.38070 3.95047 6.88009 0.009896 0.005969 -0.017835
11.00086 1.54848 6.89524 0.004296 -0.000837 -0.027460
9.63587 3.94982 6.86085 -0.145629 -0.036487 0.148742
9.61842 8.76052 6.88335 0.001483 -0.004118 -0.016694
8.25189 6.38000 6.81829 -0.068244 0.073749 -0.261422
6.84766 8.76038 6.88712 -0.007993 -0.014454 -0.017841
11.00400 6.35663 6.88232 -0.007084 -0.000492 -0.040157
8.32773 3.61563 9.38567 -0.703501 2.990794 0.500609
8.08089 5.33268 8.83511 8.018534 7.751387 -15.856108
5.52142 4.83378 9.54139 2.580506 -0.629028 0.856380
4.70229 6.14315 9.51487 0.211174 2.379353 0.881314
7.75872 5.04136 9.49230 -7.559889 -9.132412 13.562950
4.73314 5.24612 9.28088 -2.895336 -1.511230 -1.722176
8.64548 3.57616 10.88399 4.684757 -5.873071 -4.858718
6.46141 4.71586 11.45604 -18.612959 6.303238 -2.568476
7.61378 4.22464 11.49951 14.295354 -2.419659 9.729734
-----------------------------------------------------------------------------------
total drift: -0.000362 0.000265 0.000678
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -447.3238183914 eV
energy without entropy= -447.3216272578 energy(sigma->0) = -447.32308801
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.792
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.202 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 0.375 0.214 7.202 7.791
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.275 7.194 7.835
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.198 7.836
41 0.366 0.274 7.198 7.838
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.198 7.839
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.199 7.839
46 0.365 0.274 7.198 7.837
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.199 7.837
49 0.369 0.214 7.215 7.799
50 0.375 0.214 7.206 7.794
51 0.367 0.212 7.209 7.788
52 0.375 0.216 7.203 7.793
53 0.365 0.215 7.211 7.790
54 0.375 0.214 7.206 7.794
55 0.377 0.216 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.215 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.376 0.218 7.206 7.800
61 0.376 0.216 7.202 7.794
62 0.380 0.221 7.218 7.819
63 0.375 0.214 7.205 7.793
64 0.375 0.215 7.203 7.794
65 0.692 0.235 0.101 1.028
66 1.454 1.087 0.534 3.075
67 1.231 0.729 0.401 2.361
68 1.236 0.708 0.396 2.341
69 0.150 0.654 0.000 0.805
70 0.145 0.652 0.000 0.798
71 0.157 0.638 0.000 0.795
72 0.156 0.659 0.000 0.815
73 0.514 0.745 0.214 1.474
--------------------------------------------------
tot 29.42 21.72 462.50 513.64
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): 6469.537
User time (sec): 5112.683
System time (sec): 1356.854
Elapsed time (sec): 6475.806
Maximum memory used (kb): 218744.
Average memory used (kb): N/A
Minor page faults: 287320
Major page faults: 9
Voluntary context switches: 3742