iterations/neb1_max2_image03_iter13_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.27 14:42:10
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 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 2.80 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 8 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 2.80
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 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
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 16 2.77 3 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 14 2.77 16 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- 36 2.77 19 2.77 40 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 2.75 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 5 2.80 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 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 36 2.77 24 2.77 28 2.77 17 2.77 27 2.77 22 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 37 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 31 2.77 23 2.77 39 2.77 24 2.77 21 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 2.77 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 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 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 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 31 2.77 28 2.77 20 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 17 2.77 27 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 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 21 2.77 27 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 2.76 48 2.77 47 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.158- 22 2.76 31 2.76 49 2.77 37 2.77 39 2.77 43 2.77 34 2.77 35 2.78
42 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 33 2.77 47 2.77 40 2.78
43 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 44 2.76 22 2.76 51 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77
38 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 21 2.77 42 2.77 39 2.77 38 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 41 2.77 45 2.77 19 2.77 40 2.77 37 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 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 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 2.75 36 2.76 25 2.76 62 2.77 19 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.81 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 41 2.77 25 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 2.76 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 2.79 49 2.80
44 0.829 0.328 0.158- 46 2.76 24 2.76 35 2.76 29 2.76 48 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.79 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 26 2.76 62 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- 45 2.76 44 2.76 32 2.76 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 0.828 0.158- 53 2.77 32 2.77 43 2.77 48 2.77 45 2.77 40 2.77 46 2.77 34 2.77
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 40 2.77 32 2.77 42 2.77 44 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 2.72 33 2.77 52 2.77 50 2.77 42 2.78 60 2.78 53 2.79 51 2.80
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.76 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 2.76 57 2.76 35 2.77 50 2.78 55 2.78 33 2.79 53 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 54 2.76 49 2.77 56 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 0.236- 47 2.77 54 2.77 63 2.78 49 2.79 55 2.79 51 2.79 62 2.79 34 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.77 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 58 2.78 40 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 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 2.78 46 2.80 39 2.81
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.78 57 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 49 2.78 44 2.79 62 2.79 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 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 2.16 61 2.75 64 2.76 63 2.76 41 2.77 45 2.77 43 2.79 53 2.79
60 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 53 2.78 54 2.78 46 2.80 47 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.551 0.392 0.325- 69 1.29 71 1.50 66 1.78
66 0.453 0.562 0.301- 69 0.94 65 1.78 62 2.16 49 2.72
67 0.248 0.505 0.329- 70 0.98 68 1.56
68 0.104 0.642 0.328- 70 0.97 67 1.56
69 0.442 0.514 0.326- 66 0.94 65 1.29
70 0.151 0.545 0.318- 68 0.97 67 0.98
71 0.606 0.355 0.373- 65 1.50
72 0.328 0.487 0.394-
73 0.471 0.449 0.400-
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)
0.660795800 0.663072180 0.000687240
0.411026790 0.913064790 0.000523200
0.410995180 0.663143070 0.000697470
0.160799580 0.913127000 0.000896580
0.910780950 0.412939790 0.000730510
0.911155020 0.162737370 0.001041140
0.661066980 0.412928440 0.000793570
0.161055060 0.163019390 0.000739550
0.910830470 0.913048410 0.001039120
0.910559880 0.663201540 0.000571240
0.660791210 0.912978400 0.000754560
0.160796630 0.663123890 0.000560740
0.661053940 0.162700950 0.000910680
0.411176590 0.412801830 0.000694560
0.411054340 0.162823930 0.000906820
0.160974290 0.412836740 0.000613850
0.744400830 0.745884120 0.079777480
0.744779180 0.495554750 0.079774150
0.494520730 0.746186520 0.079652390
0.994438200 0.495804830 0.079432850
0.494642500 0.995768710 0.079956390
0.244876820 0.246030620 0.079925140
0.244657440 0.996334050 0.079660090
0.995105920 0.245581790 0.079925000
0.494711100 0.495756310 0.079554130
0.244331880 0.745896460 0.079579950
0.244611560 0.495613870 0.079395200
0.994535870 0.745677180 0.079707810
0.744978380 0.245342000 0.079887160
0.744398050 0.995770550 0.080070890
0.494628220 0.245729500 0.079933370
0.994868330 0.995295960 0.080313210
0.328486870 0.328485320 0.157544910
0.077822140 0.578370430 0.156726550
0.077986170 0.328380170 0.157482330
0.827968240 0.578157970 0.157292300
0.578092540 0.078756670 0.157898090
0.577995290 0.828772680 0.157701110
0.327884060 0.079114920 0.157753250
0.827741140 0.829335270 0.157526800
0.578795180 0.578448560 0.157117480
0.579331420 0.328154290 0.157265390
0.328182770 0.578826460 0.156704680
0.829114910 0.327527320 0.157575020
0.327157430 0.830507020 0.156980700
0.078002700 0.078766690 0.157896990
0.078234840 0.828430840 0.157901350
0.828461820 0.078400120 0.158006720
0.412408550 0.410343290 0.235367400
0.411649330 0.160678380 0.237059100
0.159906540 0.410767450 0.235645350
0.661924610 0.161123690 0.237058050
0.161303660 0.661774430 0.235519270
0.910980410 0.911826910 0.237230170
0.909486840 0.662439130 0.235511880
0.661194020 0.911854550 0.237068840
0.161219940 0.161065260 0.237061380
0.910937420 0.411435950 0.236778850
0.911556600 0.161283350 0.237294240
0.662964840 0.411228180 0.236353530
0.411343650 0.912332770 0.236886990
0.411899750 0.664161490 0.234704790
0.161452190 0.912294180 0.237022220
0.661494010 0.662001560 0.236819460
0.550618460 0.391871280 0.324856370
0.452779460 0.562173410 0.300879150
0.248049260 0.504751960 0.328970720
0.103761520 0.642133380 0.328150260
0.441733110 0.514172530 0.325687600
0.151301350 0.545341650 0.318392930
0.606008450 0.354984130 0.372951540
0.328495230 0.487211690 0.393973990
0.471039700 0.448859150 0.400457590
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)
0.66079580 0.66307218 0.00068724
0.41102679 0.91306479 0.00052320
0.41099518 0.66314307 0.00069747
0.16079958 0.91312700 0.00089658
0.91078095 0.41293979 0.00073051
0.91115502 0.16273737 0.00104114
0.66106698 0.41292844 0.00079357
0.16105506 0.16301939 0.00073955
0.91083047 0.91304841 0.00103912
0.91055988 0.66320154 0.00057124
0.66079121 0.91297840 0.00075456
0.16079663 0.66312389 0.00056074
0.66105394 0.16270095 0.00091068
0.41117659 0.41280183 0.00069456
0.41105434 0.16282393 0.00090682
0.16097429 0.41283674 0.00061385
0.74440083 0.74588412 0.07977748
0.74477918 0.49555475 0.07977415
0.49452073 0.74618652 0.07965239
0.99443820 0.49580483 0.07943285
0.49464250 0.99576871 0.07995639
0.24487682 0.24603062 0.07992514
0.24465744 0.99633405 0.07966009
0.99510592 0.24558179 0.07992500
0.49471110 0.49575631 0.07955413
0.24433188 0.74589646 0.07957995
0.24461156 0.49561387 0.07939520
0.99453587 0.74567718 0.07970781
0.74497838 0.24534200 0.07988716
0.74439805 0.99577055 0.08007089
0.49462822 0.24572950 0.07993337
0.99486833 0.99529596 0.08031321
0.32848687 0.32848532 0.15754491
0.07782214 0.57837043 0.15672655
0.07798617 0.32838017 0.15748233
0.82796824 0.57815797 0.15729230
0.57809254 0.07875667 0.15789809
0.57799529 0.82877268 0.15770111
0.32788406 0.07911492 0.15775325
0.82774114 0.82933527 0.15752680
0.57879518 0.57844856 0.15711748
0.57933142 0.32815429 0.15726539
0.32818277 0.57882646 0.15670468
0.82911491 0.32752732 0.15757502
0.32715743 0.83050702 0.15698070
0.07800270 0.07876669 0.15789699
0.07823484 0.82843084 0.15790135
0.82846182 0.07840012 0.15800672
0.41240855 0.41034329 0.23536740
0.41164933 0.16067838 0.23705910
0.15990654 0.41076745 0.23564535
0.66192461 0.16112369 0.23705805
0.16130366 0.66177443 0.23551927
0.91098041 0.91182691 0.23723017
0.90948684 0.66243913 0.23551188
0.66119402 0.91185455 0.23706884
0.16121994 0.16106526 0.23706138
0.91093742 0.41143595 0.23677885
0.91155660 0.16128335 0.23729424
0.66296484 0.41122818 0.23635353
0.41134365 0.91233277 0.23688699
0.41189975 0.66416149 0.23470479
0.16145219 0.91229418 0.23702222
0.66149401 0.66200156 0.23681946
0.55061846 0.39187128 0.32485637
0.45277946 0.56217341 0.30087915
0.24804926 0.50475196 0.32897072
0.10376152 0.64213338 0.32815026
0.44173311 0.51417253 0.32568760
0.15130135 0.54534165 0.31839293
0.60600845 0.35498413 0.37295154
0.32849523 0.48721169 0.39397399
0.47103970 0.44885915 0.40045759
position of ions in cartesian coordinates (Angst):
11.00188321 6.36651166 0.01996598
9.61854075 8.76682480 0.01520022
8.23276194 6.36719231 0.02026319
6.84464180 8.76742211 0.02604781
12.38684714 3.96485642 0.02122308
11.00401002 1.56252878 0.03024763
9.61823065 3.96474744 0.02305512
2.68929088 1.56523660 0.02148571
15.15972287 8.76666753 0.03018894
13.77170944 6.36775371 0.01659590
12.38717475 8.76599532 0.02192179
5.45872957 6.36700815 0.01629085
8.23096271 1.56217909 0.02645745
6.84701928 3.96353179 0.02017864
5.45992413 1.56335989 0.02634531
4.07324517 3.96386698 0.01783382
12.38786752 7.16163351 2.31772822
11.00437411 4.75808696 2.31763147
9.61914842 7.16453702 2.31409405
13.77370475 4.76048811 2.30771588
11.00404466 9.56090950 2.32292598
4.07878280 2.36227195 2.32201810
8.23561948 9.56633763 2.31431775
12.39400900 2.35796249 2.32201403
8.23301190 4.76002225 2.31123936
6.84372198 7.16175200 2.31198949
5.45939395 4.75865460 2.30662206
15.15994228 7.15964657 2.31570414
9.61954096 2.35566014 2.32091469
13.77306942 9.56092716 2.32625249
6.84608211 2.35938073 2.32225720
16.54737725 9.55637037 2.33329247
5.46284242 3.15396375 4.57705963
4.06897328 5.55324472 4.55328430
2.68498357 3.15295415 4.57524153
12.38458957 5.55120478 4.56972070
6.84583720 0.75618503 4.58732036
11.00243462 7.95749104 4.58159762
4.07378699 0.75962478 4.58311241
13.77446032 7.96289277 4.57653349
9.62364389 5.55399489 4.56464176
8.24209556 3.15078535 4.56893890
6.84722428 5.55762331 4.55264893
11.00794431 3.14476548 4.57793440
8.23103483 7.97414337 4.56066797
1.30144720 0.75628124 4.58728841
5.45974601 7.95420885 4.58741508
9.61967960 0.75276160 4.59047633
6.84704911 3.93992603 6.83799068
5.45462698 1.54275931 6.88713864
4.04993613 3.94399861 6.84606579
8.23187228 1.54703497 6.88710814
5.45687029 6.35405126 6.84240287
15.15461391 8.75493925 6.89210864
13.75558638 6.36043341 6.84218817
12.38541066 8.75520464 6.88742161
2.68028627 1.54647395 6.88720488
12.38024544 3.95041724 6.87899670
11.00040201 1.54856795 6.89397003
9.62984673 3.94842233 6.86664013
9.61799583 8.75979628 6.88213843
8.24843638 6.37697071 6.81874026
6.84726053 8.75942576 6.88606719
11.00368927 6.35623206 6.88017652
8.27696977 3.76256635 9.43786110
8.13629986 5.39772845 8.74126503
5.54816392 4.84639431 9.55739289
4.71002724 6.16546701 9.53355655
7.74773966 4.93684625 9.46201034
4.70053650 5.23611769 9.25008258
8.68659096 3.40839304 10.83514180
6.34282667 4.67798077 11.44589467
7.71059746 4.30973746 11.63425889
--------------------------------------------------------------------------------------------------------
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 4614 (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 : 8992
total energy-change (2. order) : 0.4223830E+04 (-0.2538155E+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 -0.000331 electrons x Angstroem
Tr[quadrupol] -14398.978568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005112 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741605
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403791.03559154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43353230
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00044635
eigenvalues EBANDS = 2475.33182462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.82983333 eV
energy without entropy = 4223.83027968 energy(sigma->0) = 4223.82998211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4325763E+04 (-0.3923457E+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 -0.000331 electrons x Angstroem
Tr[quadrupol] -14398.978568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005112 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741605
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403791.03559154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43353230
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00108460
eigenvalues EBANDS = -1850.43234312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.93280347 eV
energy without entropy = -101.93388806 energy(sigma->0) = -101.93316500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3237755E+03 (-0.3022606E+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 -0.000331 electrons x Angstroem
Tr[quadrupol] -14398.978568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005112 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741605
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403791.03559154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43353230
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00918158
eigenvalues EBANDS = -2174.21590511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.70826847 eV
energy without entropy = -425.71745006 energy(sigma->0) = -425.71132900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10672
total energy-change (2. order) :-0.8547208E+01 (-0.8441169E+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 -0.000331 electrons x Angstroem
Tr[quadrupol] -14398.978568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005112 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741605
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403791.03559154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43353230
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01058912
eigenvalues EBANDS = -2182.76452110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.25547693 eV
energy without entropy = -434.26606605 energy(sigma->0) = -434.25900663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11104
total energy-change (2. order) :-0.2969010E+00 (-0.2961554E+00)
number of electron 674.0000009 magnetization 69.8658905
augmentation part 188.2705131 magnetization 53.6649231
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14398.978568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98706E+01 rms(broyden)= 0.98702E+01
rms(prec ) = 0.99488E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741605
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403791.03559154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43353230
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01060821
eigenvalues EBANDS = -2183.06144118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.55237791 eV
energy without entropy = -434.56298612 energy(sigma->0) = -434.55591398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9692
total energy-change (2. order) : 0.4556910E+02 (-0.1110734E+02)
number of electron 674.0000009 magnetization 67.4725116
augmentation part 199.7340357 magnetization 50.6268214
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.904359 electrons x Angstroem
Tr[quadrupol] -14385.948599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023927 eV
added-field ion interaction 10.322913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75120E+01 rms(broyden)= 0.75112E+01
rms(prec ) = 0.81729E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8308
0.8308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.95128956
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -402948.64157981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91836411
PAW double counting = 51985.37411710 -50277.30328488
entropy T*S EENTRO = -0.00672592
eigenvalues EBANDS = -2904.86663659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.98328189 eV
energy without entropy = -388.97655597 energy(sigma->0) = -388.98103992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11441
total energy-change (2. order) :-0.4411461E+03 (-0.4479336E+02)
number of electron 674.0000008 magnetization 66.0813446
augmentation part 181.4773723 magnetization 46.2793289
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.877779 electrons x Angstroem
Tr[quadrupol] -14406.998655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.383884 eV
added-field ion interaction -78.507227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15148E+02 rms(broyden)= 0.15148E+02
rms(prec ) = 0.20591E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5508
0.9706 0.1311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1273.76119295
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403757.99348393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.24988705
PAW double counting = 55365.20145260 -53685.01368744
entropy T*S EENTRO = 0.00462476
eigenvalues EBANDS = -2409.93051266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.12935214 eV
energy without entropy = -830.13397689 energy(sigma->0) = -830.13089372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9936
total energy-change (2. order) : 0.3410931E+03 (-0.1025001E+02)
number of electron 674.0000009 magnetization 62.8990013
augmentation part 194.7523488 magnetization 51.9885921
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.054350 electrons x Angstroem
Tr[quadrupol] -14404.222868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032522 eV
added-field ion interaction 24.618143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88913E+01 rms(broyden)= 0.88909E+01
rms(prec ) = 0.10012E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6018
1.3322 0.3191 0.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.23792502
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403614.43509802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.45183154
PAW double counting = 57146.88767386 -55489.59776925
entropy T*S EENTRO = 0.01144397
eigenvalues EBANDS = -2293.18338842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -489.03620676 eV
energy without entropy = -489.04765073 energy(sigma->0) = -489.04002141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10217
total energy-change (2. order) : 0.6400693E+02 (-0.7192461E+01)
number of electron 674.0000009 magnetization 59.7442904
augmentation part 199.8202771 magnetization 50.1767562
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.934442 electrons x Angstroem
Tr[quadrupol] -14381.837808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025545 eV
added-field ion interaction -27.394439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62133E+01 rms(broyden)= 0.62131E+01
rms(prec ) = 0.85907E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7199
1.7551 0.6727 0.3334 0.1182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.23231982
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -402895.77401187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.54036569
PAW double counting = 60169.34604126 -58545.72520839
entropy T*S EENTRO = -0.01163225
eigenvalues EBANDS = -2868.22832254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.02927375 eV
energy without entropy = -425.01764149 energy(sigma->0) = -425.02539633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10252
total energy-change (2. order) : 0.5911629E+02 (-0.3422735E+01)
number of electron 674.0000009 magnetization 57.4073723
augmentation part 200.0623672 magnetization 42.6624886
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.475760 electrons x Angstroem
Tr[quadrupol] -14407.961739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.063714 eV
added-field ion interaction -52.070133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24454E+01 rms(broyden)= 0.24452E+01
rms(prec ) = 0.29768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7359
1.9128 0.6635 0.6635 0.3200 0.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.51845616
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403536.14956717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.26223489
PAW double counting = 61054.75908872 -59428.08142084
entropy T*S EENTRO = -0.02443802
eigenvalues EBANDS = -2152.78851581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.91298753 eV
energy without entropy = -365.88854951 energy(sigma->0) = -365.90484152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10308
total energy-change (2. order) :-0.4554647E+01 (-0.1353382E+01)
number of electron 674.0000010 magnetization 56.0649200
augmentation part 201.3944150 magnetization 39.8546353
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.074097 electrons x Angstroem
Tr[quadrupol] -14405.453511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction 2.835489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28170E+01 rms(broyden)= 0.28163E+01
rms(prec ) = 0.34668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7182
2.1517 0.6437 0.5462 0.5462 0.3012 0.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.48763232
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403417.20742898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58902001
PAW double counting = 61698.95479487 -60078.55410967
entropy T*S EENTRO = 0.01391863
eigenvalues EBANDS = -2322.34263615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.46763443 eV
energy without entropy = -370.48155307 energy(sigma->0) = -370.47227398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10090
total energy-change (2. order) : 0.1051002E+01 (-0.3765145E+00)
number of electron 674.0000010 magnetization 54.9707255
augmentation part 201.1819518 magnetization 38.2396383
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.462172 electrons x Angstroem
Tr[quadrupol] -14403.597449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006249 eV
added-field ion interaction 19.064978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18802E+01 rms(broyden)= 0.18802E+01
rms(prec ) = 0.23093E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6693
2.1453 0.5875 0.5875 0.6048 0.1200 0.2937 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.71103215
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403381.95348257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96330383
PAW double counting = 62107.71690387 -60491.05103813
entropy T*S EENTRO = 0.00124950
eigenvalues EBANDS = -2368.39577542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.41663223 eV
energy without entropy = -369.41788172 energy(sigma->0) = -369.41704873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10106
total energy-change (2. order) :-0.1491943E+01 (-0.2009377E+00)
number of electron 674.0000009 magnetization 53.7392512
augmentation part 201.0436058 magnetization 38.3419320
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.381855 electrons x Angstroem
Tr[quadrupol] -14400.181848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004266 eV
added-field ion interaction 14.612524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14445E+01 rms(broyden)= 0.14445E+01
rms(prec ) = 0.15393E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6645
2.0452 0.7069 0.7069 0.5898 0.5898 0.1200 0.2893 0.2685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.26056189
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403331.08168635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.65420511
PAW double counting = 62124.87071440 -60508.03831640
entropy T*S EENTRO = -0.00740635
eigenvalues EBANDS = -2414.15782158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.90857474 eV
energy without entropy = -370.90116839 energy(sigma->0) = -370.90610596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) :-0.3911030E+01 (-0.1433672E+00)
number of electron 674.0000009 magnetization 52.7398696
augmentation part 200.8679254 magnetization 36.6125390
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.292181 electrons x Angstroem
Tr[quadrupol] -14398.550146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002498 eV
added-field ion interaction 7.693931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11621E+01 rms(broyden)= 0.11620E+01
rms(prec ) = 0.12202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6440
2.0056 0.8526 0.8526 0.5311 0.5311 0.1200 0.3656 0.3185 0.2192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.34373741
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403310.82632097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.33594784
PAW double counting = 61927.31217425 -60307.52837870
entropy T*S EENTRO = -0.00240191
eigenvalues EBANDS = -2431.04553763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.81960516 eV
energy without entropy = -374.81720325 energy(sigma->0) = -374.81880452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10199
total energy-change (2. order) :-0.2784425E+01 (-0.8216041E-01)
number of electron 674.0000009 magnetization 48.8735033
augmentation part 200.7335189 magnetization 33.0848536
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.272732 electrons x Angstroem
Tr[quadrupol] -14399.338126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002176 eV
added-field ion interaction 16.132802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90590E+00 rms(broyden)= 0.90588E+00
rms(prec ) = 0.93664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7282
1.9474 1.3255 1.3255 0.5610 0.5610 0.6243 0.1200 0.3082 0.3082 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.78292931
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403324.80940215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.11287143
PAW double counting = 61839.20299699 -60217.79926142
entropy T*S EENTRO = -0.00844723
eigenvalues EBANDS = -2427.67689159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.60403012 eV
energy without entropy = -377.59558289 energy(sigma->0) = -377.60121438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12003
total energy-change (2. order) :-0.9664386E+01 (-0.2944291E+00)
number of electron 674.0000009 magnetization 46.8385241
augmentation part 200.4802967 magnetization 31.8811446
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.333847 electrons x Angstroem
Tr[quadrupol] -14398.650258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003261 eV
added-field ion interaction 20.744019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10448E+01 rms(broyden)= 0.10448E+01
rms(prec ) = 0.11281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7169
1.9707 1.3604 1.3604 0.7362 0.5787 0.5787 0.1200 0.3958 0.3030 0.2784
0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.39306215
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403327.05833439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.46962463
PAW double counting = 61894.64359444 -60272.92114002
entropy T*S EENTRO = -0.00378117
eigenvalues EBANDS = -2433.38261648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.26841628 eV
energy without entropy = -387.26463512 energy(sigma->0) = -387.26715589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10829
total energy-change (2. order) :-0.1659309E+01 (-0.9921030E-01)
number of electron 674.0000009 magnetization 45.2610199
augmentation part 200.3912879 magnetization 30.6926364
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.340439 electrons x Angstroem
Tr[quadrupol] -14398.213649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003391 eV
added-field ion interaction 20.137829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79496E+00 rms(broyden)= 0.79494E+00
rms(prec ) = 0.88485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7211
1.9461 1.7329 1.0205 1.0205 0.6009 0.6009 0.5529 0.1200 0.3002 0.2801
0.2801 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.78674194
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403328.06126476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.61992608
PAW double counting = 61922.91630033 -60301.36174545
entropy T*S EENTRO = -0.00101359
eigenvalues EBANDS = -2432.41784395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.92772486 eV
energy without entropy = -388.92671127 energy(sigma->0) = -388.92738699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.2439387E+01 (-0.4465991E-01)
number of electron 674.0000009 magnetization 43.4439741
augmentation part 200.3231012 magnetization 29.3538555
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.316967 electrons x Angstroem
Tr[quadrupol] -14398.513730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002939 eV
added-field ion interaction 17.803701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71781E+00 rms(broyden)= 0.71781E+00
rms(prec ) = 0.80655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7431
2.0552 2.0552 1.0308 1.0308 0.5891 0.5891 0.6159 0.4924 0.1200 0.3068
0.3361 0.2391 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.45306566
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403341.80050024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.94445235
PAW double counting = 61872.03252495 -60250.06428436
entropy T*S EENTRO = -0.00911526
eigenvalues EBANDS = -2417.51442939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.36711173 eV
energy without entropy = -391.35799647 energy(sigma->0) = -391.36407331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11117
total energy-change (2. order) :-0.2574370E+01 (-0.5467118E-01)
number of electron 674.0000009 magnetization 40.1208748
augmentation part 200.2762907 magnetization 26.7911119
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.265735 electrons x Angstroem
Tr[quadrupol] -14399.072243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002066 eV
added-field ion interaction 14.926052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68121E+00 rms(broyden)= 0.68120E+00
rms(prec ) = 0.75510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7934
2.3785 2.3785 1.1917 1.1917 0.5786 0.5786 0.7684 0.5997 0.1200 0.3151
0.3151 0.2625 0.1987 0.2312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.57628958
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403358.22533009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.21140049
PAW double counting = 61796.98948459 -60174.44197749
entropy T*S EENTRO = -0.01651660
eigenvalues EBANDS = -2399.62600719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.94148217 eV
energy without entropy = -393.92496557 energy(sigma->0) = -393.93597663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12076
total energy-change (2. order) :-0.3538478E+01 (-0.1116492E+00)
number of electron 674.0000009 magnetization 37.0996675
augmentation part 200.2452892 magnetization 25.0521404
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.186626 electrons x Angstroem
Tr[quadrupol] -14400.243922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001019 eV
added-field ion interaction 10.482614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58472E+00 rms(broyden)= 0.58471E+00
rms(prec ) = 0.61945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8067
2.5906 2.5906 1.2911 1.2911 0.5802 0.5802 0.7520 0.6399 0.1200 0.3852
0.3202 0.2887 0.2628 0.1998 0.2088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.13389880
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403386.63015475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.80488857
PAW double counting = 61700.66124110 -60077.49835995
entropy T*S EENTRO = -0.02085385
eigenvalues EBANDS = -2368.52179488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.47996042 eV
energy without entropy = -397.45910657 energy(sigma->0) = -397.47300914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11700
total energy-change (2. order) :-0.3107896E+01 (-0.7089068E-01)
number of electron 674.0000009 magnetization 32.4786983
augmentation part 200.2105386 magnetization 21.5251431
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.122074 electrons x Angstroem
Tr[quadrupol] -14401.195192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000436 eV
added-field ion interaction 6.128321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47990E+00 rms(broyden)= 0.47989E+00
rms(prec ) = 0.48955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8530
3.4021 2.3662 1.4606 1.4606 0.7567 0.7567 0.5834 0.5834 0.5454 0.1200
0.3497 0.3096 0.3096 0.2443 0.1974 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.78018895
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403408.53057337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.45212102
PAW double counting = 61637.32919415 -60013.79705167
entropy T*S EENTRO = -0.01709049
eigenvalues EBANDS = -2343.39581922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.58785609 eV
energy without entropy = -400.57076560 energy(sigma->0) = -400.58215926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12515
total energy-change (2. order) :-0.4275105E+01 (-0.1222005E+00)
number of electron 674.0000009 magnetization 26.9193936
augmentation part 200.1107706 magnetization 17.5195802
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.003183 electrons x Angstroem
Tr[quadrupol] -14402.660814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.150288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46022E+00 rms(broyden)= 0.46021E+00
rms(prec ) = 0.47820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9327
4.7509 2.2695 1.5812 1.5812 0.8273 0.8273 0.5820 0.5820 0.5815 0.5815
0.1200 0.3135 0.3055 0.3055 0.2466 0.2001 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50201491
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403435.98144041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.09253774
PAW double counting = 61582.29352655 -59958.54445718
entropy T*S EENTRO = -0.01381823
eigenvalues EBANDS = -2310.80249908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.86296115 eV
energy without entropy = -404.84914292 energy(sigma->0) = -404.85835507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13037
total energy-change (2. order) :-0.3608284E+01 (-0.1430919E+00)
number of electron 674.0000009 magnetization 22.7389600
augmentation part 199.9926575 magnetization 15.6241981
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.203940 electrons x Angstroem
Tr[quadrupol] -14404.604251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001217 eV
added-field ion interaction -9.629668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54892E+00 rms(broyden)= 0.54891E+00
rms(prec ) = 0.58919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9505
5.4814 2.3220 1.6110 1.6110 0.8684 0.8684 0.5803 0.5803 0.6347 0.6347
0.1200 0.3165 0.3084 0.3084 0.2480 0.2121 0.1974 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.02141907
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403467.36158016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.29204971
PAW double counting = 61516.93473632 -59893.00165938
entropy T*S EENTRO = -0.02507777
eigenvalues EBANDS = -2270.92230699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.47124466 eV
energy without entropy = -408.44616689 energy(sigma->0) = -408.46288540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12141
total energy-change (2. order) :-0.1600045E+01 (-0.7004236E-01)
number of electron 674.0000009 magnetization 20.4134347
augmentation part 199.9366348 magnetization 15.1436378
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.375378 electrons x Angstroem
Tr[quadrupol] -14406.481835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004122 eV
added-field ion interaction -14.364691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53730E+00 rms(broyden)= 0.53729E+00
rms(prec ) = 0.56735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9185
5.6326 2.3491 1.6191 1.6191 0.8779 0.8779 0.5799 0.5799 0.6417 0.6417
0.3142 0.3084 0.3084 0.1200 0.2489 0.1969 0.2087 0.2087 0.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.28348988
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403493.10144438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10211340
PAW double counting = 61446.89483475 -59822.68053657
entropy T*S EENTRO = -0.02944959
eigenvalues EBANDS = -2241.13147131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.07128927 eV
energy without entropy = -410.04183968 energy(sigma->0) = -410.06147274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11127
total energy-change (2. order) :-0.5865308E+00 (-0.1892801E-01)
number of electron 674.0000009 magnetization 21.3690138
augmentation part 199.9038550 magnetization 17.2014016
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.470368 electrons x Angstroem
Tr[quadrupol] -14407.656447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006473 eV
added-field ion interaction -16.596264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50190E+00 rms(broyden)= 0.50190E+00
rms(prec ) = 0.51651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8917
5.4763 2.3148 1.5979 1.5979 0.8913 0.8913 0.4627 0.5805 0.5805 0.6440
0.6440 0.1200 0.3145 0.3145 0.3105 0.2742 0.2464 0.1986 0.2028 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.04956662
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403508.15312006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.66699329
PAW double counting = 61400.04757547 -59775.62118626
entropy T*S EENTRO = -0.02666332
eigenvalues EBANDS = -2224.21216041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.65782012 eV
energy without entropy = -410.63115680 energy(sigma->0) = -410.64893235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10207
total energy-change (2. order) : 0.1020584E-01 (-0.2672951E-02)
number of electron 674.0000009 magnetization 22.5668580
augmentation part 199.9162047 magnetization 17.8830638
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.441780 electrons x Angstroem
Tr[quadrupol] -14407.336530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005710 eV
added-field ion interaction -14.269474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49611E+00 rms(broyden)= 0.49611E+00
rms(prec ) = 0.51408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9030
5.4465 2.3227 1.5885 1.5885 1.1834 0.9163 0.9163 0.5804 0.5804 0.6537
0.6537 0.1200 0.3394 0.3394 0.3104 0.3104 0.2928 0.2470 0.2000 0.2000
0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.37712020
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403503.63106258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64154708
PAW double counting = 61416.29181929 -59791.91927795
entropy T*S EENTRO = -0.02972694
eigenvalues EBANDS = -2230.96920792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.64761428 eV
energy without entropy = -410.61788734 energy(sigma->0) = -410.63770530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10359
total energy-change (2. order) : 0.1262318E+00 (-0.2676674E-02)
number of electron 674.0000009 magnetization 27.9807000
augmentation part 199.9229252 magnetization 22.5820029
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.415727 electrons x Angstroem
Tr[quadrupol] -14407.114502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005056 eV
added-field ion interaction -13.427968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46827E+00 rms(broyden)= 0.46827E+00
rms(prec ) = 0.47818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0280
5.5733 3.6663 2.3712 1.6205 1.6205 1.0491 1.0491 0.5811 0.5811 0.7181
0.7181 0.5408 0.1200 0.4007 0.3134 0.3134 0.3040 0.2584 0.2451 0.1993
0.2008 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.21927992
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403503.24418431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.78313172
PAW double counting = 61420.77791425 -59796.32178087
entropy T*S EENTRO = -0.03183809
eigenvalues EBANDS = -2232.29507967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52138251 eV
energy without entropy = -410.48954442 energy(sigma->0) = -410.51076981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13710
total energy-change (2. order) : 0.3967562E+00 (-0.2169329E-01)
number of electron 674.0000009 magnetization 32.7522188
augmentation part 199.9337395 magnetization 24.4105652
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.330331 electrons x Angstroem
Tr[quadrupol] -14406.346151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003192 eV
added-field ion interaction -11.655261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48495E+00 rms(broyden)= 0.48493E+00
rms(prec ) = 0.50217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
6.4898 5.9412 2.4274 1.6277 1.6277 1.1019 1.1019 0.5813 0.5813 0.6876
0.6876 0.5734 0.5734 0.1200 0.3321 0.3321 0.3003 0.3003 0.2498 0.2473
0.1996 0.2005 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.99385052
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403501.26994011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.52134771
PAW double counting = 61431.39563280 -59806.72660309
entropy T*S EENTRO = -0.01496101
eigenvalues EBANDS = -2236.61512764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.12462627 eV
energy without entropy = -410.10966526 energy(sigma->0) = -410.11963927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13499
total energy-change (2. order) : 0.8280521E+00 (-0.1733892E-01)
number of electron 674.0000009 magnetization 30.1244469
augmentation part 199.9490969 magnetization 20.2872589
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.303409 electrons x Angstroem
Tr[quadrupol] -14405.416810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002693 eV
added-field ion interaction -11.610641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63769E+00 rms(broyden)= 0.63768E+00
rms(prec ) = 0.64772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0653
6.3065 4.9263 2.3873 1.6567 1.6567 1.0898 1.0898 0.5812 0.5812 0.7132
0.7132 0.5594 0.5594 0.2924 0.1200 0.3326 0.3326 0.3009 0.3009 0.2500
0.2463 0.2005 0.1996 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.03896952
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403493.19076871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.78386665
PAW double counting = 61456.29737253 -59831.68780123
entropy T*S EENTRO = -0.00692075
eigenvalues EBANDS = -2245.12246666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.29657412 eV
energy without entropy = -409.28965337 energy(sigma->0) = -409.29426720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10626
total energy-change (2. order) :-0.7627802E+00 (-0.3373391E-02)
number of electron 674.0000009 magnetization 19.7511632
augmentation part 199.9453818 magnetization 10.5578108
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.335036 electrons x Angstroem
Tr[quadrupol] -14405.999642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003284 eV
added-field ion interaction -12.820892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57729E+00 rms(broyden)= 0.57729E+00
rms(prec ) = 0.59252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1017
8.9918 2.0568 2.0568 2.2767 1.7764 1.7764 1.0621 1.0621 0.7374 0.7374
0.5811 0.5811 0.5745 0.5569 0.1200 0.3405 0.3405 0.3017 0.3017 0.2570
0.2483 0.2330 0.1995 0.2006 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.82812733
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403497.58870721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.85081864
PAW double counting = 61442.81676170 -59818.24136244
entropy T*S EENTRO = -0.00892256
eigenvalues EBANDS = -2239.30724427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.05935427 eV
energy without entropy = -410.05043171 energy(sigma->0) = -410.05638008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15100
total energy-change (2. order) :-0.8779735E+00 (-0.5120015E-01)
number of electron 674.0000009 magnetization 13.2670071
augmentation part 199.8853231 magnetization 8.4993726
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.518336 electrons x Angstroem
Tr[quadrupol] -14408.379374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007860 eV
added-field ion interaction -19.835274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61110E+00 rms(broyden)= 0.61105E+00
rms(prec ) = 0.62397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
12.0368 2.3975 2.3975 2.3024 1.8385 1.8385 1.0569 1.0569 0.7351 0.7351
0.5810 0.5810 0.5633 0.5633 0.4221 0.1200 0.3556 0.3191 0.3011 0.3011
0.2503 0.2446 0.1714 0.2008 0.1993 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.80916976
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403513.51325006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.50171352
PAW double counting = 61395.16252145 -59770.95594462
entropy T*S EENTRO = -0.02737497
eigenvalues EBANDS = -2215.50533736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.93732774 eV
energy without entropy = -410.90995276 energy(sigma->0) = -410.92820275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13816
total energy-change (2. order) :-0.1052032E+01 (-0.2100110E-01)
number of electron 674.0000009 magnetization 3.9285916
augmentation part 199.9473404 magnetization 1.8356972
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.567293 electrons x Angstroem
Tr[quadrupol] -14408.309719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009415 eV
added-field ion interaction -38.634630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56624E+00 rms(broyden)= 0.56621E+00
rms(prec ) = 0.57291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3548
16.2363 2.4816 2.4816 2.2788 1.8774 1.8774 1.0524 1.0524 0.5809 0.5809
0.7242 0.7242 0.5498 0.5498 0.5203 0.1200 0.3969 0.3239 0.3078 0.3078
0.2967 0.2488 0.2474 0.2006 0.1995 0.1713 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.00825909
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403507.18254708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32627966
PAW double counting = 61355.53933115 -59731.46187188
entropy T*S EENTRO = 0.00105953
eigenvalues EBANDS = -2202.81104452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.98935951 eV
energy without entropy = -411.99041905 energy(sigma->0) = -411.98971269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14162
total energy-change (2. order) :-0.7399440E+00 (-0.2765462E-01)
number of electron 674.0000009 magnetization 3.6529350
augmentation part 199.9878839 magnetization 2.9655879
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.630184 electrons x Angstroem
Tr[quadrupol] -14409.432239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011618 eV
added-field ion interaction -48.558456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32308E+00 rms(broyden)= 0.32306E+00
rms(prec ) = 0.33020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
16.1523 2.4758 2.4758 2.2426 1.8767 1.8767 1.0453 1.0453 0.7261 0.7261
0.5809 0.5809 0.5512 0.5248 0.5248 0.3805 0.1200 0.3310 0.2981 0.2981
0.2869 0.2481 0.2481 0.2001 0.2001 0.1725 0.1834 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.08222941
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403507.18889661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.49658527
PAW double counting = 61304.55290222 -59680.60904446
entropy T*S EENTRO = 0.00466110
eigenvalues EBANDS = -2192.65891496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72930348 eV
energy without entropy = -412.73396458 energy(sigma->0) = -412.73085718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10354
total energy-change (2. order) :-0.2509998E+00 (-0.7092196E-03)
number of electron 674.0000009 magnetization 4.4170828
augmentation part 199.9881608 magnetization 3.8438833
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.627805 electrons x Angstroem
Tr[quadrupol] -14409.280237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011531 eV
added-field ion interaction -52.121382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28923E+00 rms(broyden)= 0.28923E+00
rms(prec ) = 0.29676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
16.5163 2.5887 2.5887 2.0651 1.9409 1.9409 1.0474 1.0474 0.7282 0.7282
0.5811 0.5811 0.7148 0.7148 0.6058 0.6058 0.4922 0.1200 0.3541 0.3164
0.3060 0.3060 0.2835 0.2498 0.2453 0.2006 0.1995 0.1714 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.51939049
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403506.60235608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23909175
PAW double counting = 61319.48603490 -59695.70356724
entropy T*S EENTRO = 0.00278434
eigenvalues EBANDS = -2189.51285595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.98030324 eV
energy without entropy = -412.98308759 energy(sigma->0) = -412.98123136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11338
total energy-change (2. order) :-0.2773544E+00 (-0.2133985E-02)
number of electron 674.0000009 magnetization 3.3168633
augmentation part 200.0046202 magnetization 2.6685180
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.615483 electrons x Angstroem
Tr[quadrupol] -14408.797600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011082 eV
added-field ion interaction -52.934774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28146E+00 rms(broyden)= 0.28145E+00
rms(prec ) = 0.29614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
18.9212 2.6047 2.6047 2.1040 2.1040 1.8041 1.2480 1.2480 0.8643 0.8643
0.5810 0.5810 0.6444 0.6444 0.6525 0.6525 0.4807 0.1200 0.3634 0.3178
0.3178 0.2978 0.2978 0.2503 0.2458 0.1714 0.1995 0.2006 0.2029 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.70644733
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403496.18918215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91926437
PAW double counting = 61363.63807630 -59740.31471010
entropy T*S EENTRO = 0.00480908
eigenvalues EBANDS = -2198.61353697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.25765760 eV
energy without entropy = -413.26246668 energy(sigma->0) = -413.25926063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12166
total energy-change (2. order) :-0.3601468E+00 (-0.3545517E-02)
number of electron 674.0000009 magnetization 1.6497370
augmentation part 200.0530366 magnetization 1.2541840
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.607348 electrons x Angstroem
Tr[quadrupol] -14408.546070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010791 eV
added-field ion interaction -50.423025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19704E+00 rms(broyden)= 0.19703E+00
rms(prec ) = 0.21075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4479
21.3748 2.4966 2.4966 2.2206 2.2206 1.6834 1.3612 1.3612 0.9167 0.9167
0.5810 0.5810 0.6461 0.6461 0.6552 0.6552 0.5211 0.4332 0.1200 0.3489
0.3230 0.3065 0.3065 0.2850 0.2499 0.2451 0.2006 0.1995 0.1875 0.1713
0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.21848698
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403473.94951159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37890957
PAW double counting = 61412.65282913 -59790.10969408
entropy T*S EENTRO = 0.00062562
eigenvalues EBANDS = -2222.40062457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.61780439 eV
energy without entropy = -413.61843001 energy(sigma->0) = -413.61801293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11518
total energy-change (2. order) :-0.1971693E+00 (-0.2109800E-02)
number of electron 674.0000009 magnetization 1.4033245
augmentation part 200.0857320 magnetization 1.3511773
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.601078 electrons x Angstroem
Tr[quadrupol] -14408.654997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010570 eV
added-field ion interaction -48.109104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17204E+00 rms(broyden)= 0.17204E+00
rms(prec ) = 0.18870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4549
22.1945 2.5101 2.5101 2.2954 2.2954 1.5026 1.4307 1.4307 1.0591 1.0591
0.5809 0.5809 0.6597 0.6597 0.6357 0.6357 0.6105 0.4192 0.4192 0.1200
0.3241 0.3241 0.3103 0.2963 0.2689 0.2495 0.2456 0.2006 0.1995 0.1867
0.1714 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.53263032
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403461.57645624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04229966
PAW double counting = 61411.27901788 -59789.01989996
entropy T*S EENTRO = -0.00015872
eigenvalues EBANDS = -2236.66358119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.81497372 eV
energy without entropy = -413.81481500 energy(sigma->0) = -413.81492081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10897
total energy-change (2. order) :-0.2199046E+00 (-0.1295518E-02)
number of electron 674.0000009 magnetization 1.5601675
augmentation part 200.1094708 magnetization 1.5367355
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.573911 electrons x Angstroem
Tr[quadrupol] -14408.330324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009636 eV
added-field ion interaction -44.222302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14101E+00 rms(broyden)= 0.14101E+00
rms(prec ) = 0.16288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
22.2693 2.5092 2.5092 2.3675 2.3675 1.4927 1.4927 1.4337 1.1417 1.1417
0.5809 0.5809 0.6676 0.6676 0.6202 0.6202 0.5830 0.5830 0.5027 0.1200
0.3524 0.3179 0.3179 0.2992 0.2992 0.2612 0.2502 0.2451 0.2006 0.1995
0.1871 0.1713 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.42036529
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403444.97379923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67022143
PAW double counting = 61419.85041635 -59797.87791555
entropy T*S EENTRO = -0.00093025
eigenvalues EBANDS = -2256.71441093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03487834 eV
energy without entropy = -414.03394809 energy(sigma->0) = -414.03456826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10878
total energy-change (2. order) :-0.1484788E+00 (-0.9994909E-03)
number of electron 674.0000009 magnetization 1.5910911
augmentation part 200.1214231 magnetization 1.5246073
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.546736 electrons x Angstroem
Tr[quadrupol] -14407.904242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008745 eV
added-field ion interaction -38.865908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10639E+00 rms(broyden)= 0.10638E+00
rms(prec ) = 0.11981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
22.3607 2.4821 2.4821 2.4378 2.4378 1.5189 1.5189 1.4807 1.1548 1.1548
0.5809 0.5809 0.6915 0.6915 0.6717 0.6717 0.6256 0.6256 0.4854 0.1200
0.3644 0.3250 0.3250 0.3023 0.3023 0.2741 0.2497 0.2455 0.1995 0.2006
0.2250 0.1870 0.1713 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.77765059
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403427.29818453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40334532
PAW double counting = 61430.31597947 -59808.53930208
entropy T*S EENTRO = -0.00188912
eigenvalues EBANDS = -2279.43213134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.18335715 eV
energy without entropy = -414.18146803 energy(sigma->0) = -414.18272744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10951
total energy-change (2. order) :-0.1388606E+00 (-0.7490075E-03)
number of electron 674.0000009 magnetization 1.5072198
augmentation part 200.1296174 magnetization 1.4347579
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.517744 electrons x Angstroem
Tr[quadrupol] -14407.373959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007842 eV
added-field ion interaction -35.260186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86549E-01 rms(broyden)= 0.86548E-01
rms(prec ) = 0.95542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4064
22.4965 2.4474 2.4474 2.5084 2.5084 1.9036 1.3926 1.3926 1.1747 1.1747
0.5810 0.5810 0.6956 0.6956 0.7318 0.7318 0.6297 0.6297 0.4841 0.4420
0.1200 0.3557 0.3160 0.3160 0.3070 0.2941 0.2627 0.2496 0.2456 0.2006
0.1995 0.1872 0.1796 0.1713 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.38427535
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403408.96145730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16112186
PAW double counting = 61434.60543839 -59812.93727457
entropy T*S EENTRO = -0.00184631
eigenvalues EBANDS = -2301.16364974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.32221779 eV
energy without entropy = -414.32037148 energy(sigma->0) = -414.32160236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11235
total energy-change (2. order) :-0.9199776E-01 (-0.7339976E-03)
number of electron 674.0000009 magnetization 1.2341942
augmentation part 200.1354794 magnetization 1.1743539
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.486954 electrons x Angstroem
Tr[quadrupol] -14406.772680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006937 eV
added-field ion interaction -31.710355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71880E-01 rms(broyden)= 0.71879E-01
rms(prec ) = 0.80002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4115
22.6695 2.7522 2.7522 2.4008 2.4008 2.4000 1.3373 1.3373 1.1150 1.1150
0.8197 0.8197 0.5810 0.5810 0.7645 0.7645 0.5931 0.5931 0.6100 0.4941
0.1200 0.3858 0.3367 0.3173 0.3173 0.2985 0.2903 0.2457 0.2499 0.2542
0.2006 0.1995 0.1871 0.1714 0.1723 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.93501181
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403389.06087204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97388362
PAW double counting = 61430.22711840 -59808.56468967
entropy T*S EENTRO = -0.00199171
eigenvalues EBANDS = -2324.51385052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.41421556 eV
energy without entropy = -414.41222385 energy(sigma->0) = -414.41355166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11910
total energy-change (2. order) :-0.1008164E+00 (-0.1159740E-02)
number of electron 674.0000009 magnetization 0.8397314
augmentation part 200.1475495 magnetization 0.8159833
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.435907 electrons x Angstroem
Tr[quadrupol] -14405.776909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005559 eV
added-field ion interaction -27.085617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62908E-01 rms(broyden)= 0.62907E-01
rms(prec ) = 0.69319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4289
22.8453 3.0267 2.9815 2.9815 2.4054 2.4054 1.4103 1.4103 1.1388 1.0562
1.0562 0.8033 0.8033 0.5809 0.5809 0.6768 0.6768 0.6165 0.6165 0.4787
0.4787 0.1200 0.3576 0.3194 0.3194 0.3001 0.3001 0.2787 0.2456 0.2499
0.2499 0.2006 0.1995 0.1871 0.1714 0.1719 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.56112742
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403359.37438218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74537420
PAW double counting = 61424.51149264 -59802.84467121
entropy T*S EENTRO = -0.00187868
eigenvalues EBANDS = -2358.70326868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51503194 eV
energy without entropy = -414.51315326 energy(sigma->0) = -414.51440572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12958
total energy-change (2. order) :-0.1435557E+00 (-0.2314646E-02)
number of electron 674.0000009 magnetization 0.6205966
augmentation part 200.1721955 magnetization 0.6301264
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.349547 electrons x Angstroem
Tr[quadrupol] -14404.029764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003574 eV
added-field ion interaction -20.676623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57117E-01 rms(broyden)= 0.57115E-01
rms(prec ) = 0.59034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4526
22.9186 4.9714 2.5955 2.5955 2.4241 2.4241 1.6078 1.3944 1.3944 1.0922
1.0922 0.8281 0.8281 0.5809 0.5809 0.6605 0.6605 0.5957 0.5957 0.5765
0.5765 0.1200 0.3913 0.3486 0.3184 0.3184 0.2994 0.2994 0.2708 0.2501
0.2459 0.2459 0.2006 0.1995 0.1870 0.1714 0.1719 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.97210631
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403311.87239054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41634634
PAW double counting = 61426.77560342 -59805.17550536
entropy T*S EENTRO = -0.00221022
eigenvalues EBANDS = -2412.36371212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65858762 eV
energy without entropy = -414.65637740 energy(sigma->0) = -414.65785088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11733
total energy-change (2. order) :-0.9018075E-01 (-0.8291993E-03)
number of electron 674.0000009 magnetization 0.4089783
augmentation part 200.1877481 magnetization 0.4181236
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.294838 electrons x Angstroem
Tr[quadrupol] -14402.845585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002543 eV
added-field ion interaction -15.681060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65769E-01 rms(broyden)= 0.65767E-01
rms(prec ) = 0.72759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4610
23.0591 5.8872 2.4342 2.4342 2.4709 2.4709 1.9815 1.4014 1.4014 1.0480
1.0480 0.8844 0.8844 0.5809 0.5809 0.6827 0.6827 0.6204 0.6204 0.5805
0.5805 0.4534 0.1200 0.3782 0.3458 0.3192 0.3192 0.2996 0.2996 0.2697
0.2500 0.2453 0.2453 0.2006 0.1995 0.1870 0.1714 0.1719 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.96869999
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403281.46646698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25052600
PAW double counting = 61439.80177293 -59818.26389556
entropy T*S EENTRO = -0.00233289
eigenvalues EBANDS = -2447.62824640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.74876837 eV
energy without entropy = -414.74643548 energy(sigma->0) = -414.74799074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.4724537E-01 (-0.2893900E-03)
number of electron 674.0000009 magnetization 0.0755455
augmentation part 200.1915164 magnetization 0.0984220
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.278567 electrons x Angstroem
Tr[quadrupol] -14402.433434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002270 eV
added-field ion interaction -13.984537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48975E-01 rms(broyden)= 0.48974E-01
rms(prec ) = 0.52160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4963
23.2449 7.1048 2.4337 2.4337 2.5728 2.5728 2.2986 1.4090 1.4090 1.0232
1.0232 1.0490 1.0490 0.5809 0.5809 0.7365 0.7365 0.6477 0.6477 0.6012
0.6012 0.5092 0.4377 0.1200 0.3571 0.3248 0.3248 0.3085 0.3085 0.2970
0.2686 0.2500 0.2454 0.2454 0.2006 0.1995 0.1870 0.1714 0.1719 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.66549675
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403272.01939515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21309939
PAW double counting = 61446.46489468 -59824.91054881
entropy T*S EENTRO = -0.00211239
eigenvalues EBANDS = -2458.79862275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79601373 eV
energy without entropy = -414.79390135 energy(sigma->0) = -414.79530960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11675
total energy-change (2. order) :-0.1005723E+00 (-0.5749476E-03)
number of electron 674.0000009 magnetization 0.0061849
augmentation part 200.1925915 magnetization 0.0557000
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.269118 electrons x Angstroem
Tr[quadrupol] -14402.258712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002119 eV
added-field ion interaction -9.495453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34174E-01 rms(broyden)= 0.34172E-01
rms(prec ) = 0.36476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
23.1220 8.0554 2.7094 2.7094 2.4210 2.4210 2.3509 1.3726 1.3726 1.1837
1.1837 1.0223 1.0223 0.5809 0.5809 0.7374 0.7374 0.6561 0.6561 0.5976
0.5976 0.5469 0.5046 0.1200 0.3915 0.3528 0.3171 0.3156 0.3156 0.2992
0.2992 0.2675 0.2500 0.2453 0.2453 0.2006 0.1995 0.1870 0.1714 0.1719
0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.15473134
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403265.87960377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14857706
PAW double counting = 61450.84297808 -59829.24234688
entropy T*S EENTRO = -0.00195128
eigenvalues EBANDS = -2469.51014517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89658607 eV
energy without entropy = -414.89463478 energy(sigma->0) = -414.89593564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11207
total energy-change (2. order) :-0.5357895E-01 (-0.2768221E-03)
number of electron 674.0000009 magnetization 0.1785378
augmentation part 200.1904832 magnetization 0.2192543
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.267028 electrons x Angstroem
Tr[quadrupol] -14402.136761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002086 eV
added-field ion interaction -7.031576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29389E-01 rms(broyden)= 0.29389E-01
rms(prec ) = 0.31514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
22.7577 8.9718 2.8325 2.8325 2.4121 2.4121 2.2658 1.3839 1.3839 1.3787
1.2484 1.0221 1.0221 0.7800 0.7800 0.5809 0.5809 0.6537 0.6537 0.6363
0.5939 0.5939 0.5121 0.4361 0.1200 0.3556 0.3446 0.3151 0.3151 0.3058
0.2947 0.2775 0.2659 0.2500 0.2453 0.2453 0.2006 0.1995 0.1870 0.1714
0.1719 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.61864204
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403262.54025878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10999808
PAW double counting = 61451.83428356 -59830.19770381
entropy T*S EENTRO = -0.00209422
eigenvalues EBANDS = -2475.36420642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95016501 eV
energy without entropy = -414.94807079 energy(sigma->0) = -414.94946694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11278
total energy-change (2. order) :-0.3846222E-01 (-0.2130054E-03)
number of electron 674.0000009 magnetization 0.3242690
augmentation part 200.1852809 magnetization 0.3172625
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.269701 electrons x Angstroem
Tr[quadrupol] -14401.959812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002128 eV
added-field ion interaction -7.101976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24228E-01 rms(broyden)= 0.24227E-01
rms(prec ) = 0.27543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
22.3615 9.8686 2.9776 2.9776 2.4122 2.4122 1.9588 1.9588 1.4086 1.4086
1.1934 1.0448 1.0448 0.8778 0.8778 0.5809 0.5809 0.6507 0.6507 0.6113
0.6113 0.5703 0.5412 0.5412 0.1200 0.4034 0.3611 0.3221 0.3221 0.3144
0.2996 0.2996 0.1995 0.2006 0.2694 0.2455 0.2455 0.2511 0.2496 0.1870
0.1714 0.1719 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.54819938
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403261.03162305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08437027
PAW double counting = 61452.14312063 -59830.46514594
entropy T*S EENTRO = -0.00212376
eigenvalues EBANDS = -2476.85659932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98862724 eV
energy without entropy = -414.98650348 energy(sigma->0) = -414.98791932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11300
total energy-change (2. order) :-0.2458210E-01 (-0.1618815E-03)
number of electron 674.0000009 magnetization 0.1799359
augmentation part 200.1766884 magnetization 0.1357697
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.282373 electrons x Angstroem
Tr[quadrupol] -14401.970355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002333 eV
added-field ion interaction -7.435643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18425E-01 rms(broyden)= 0.18424E-01
rms(prec ) = 0.21125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
22.3584 10.6362 3.0131 3.0131 2.4140 2.4140 2.2023 2.2023 1.4038 1.4038
1.3134 1.0422 1.0422 0.9078 0.9078 0.5809 0.5809 0.6489 0.6489 0.6807
0.6807 0.5812 0.5390 0.5390 0.4458 0.1200 0.3911 0.3474 0.3319 0.3143
0.3143 0.2995 0.2995 0.1995 0.2006 0.2686 0.2498 0.2453 0.2453 0.2474
0.1870 0.1714 0.1719 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.21432813
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403263.67154839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08799331
PAW double counting = 61449.89480344 -59828.15146102
entropy T*S EENTRO = -0.00193333
eigenvalues EBANDS = -2473.97656602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01320933 eV
energy without entropy = -415.01127601 energy(sigma->0) = -415.01256489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10723
total energy-change (2. order) :-0.3152424E-01 (-0.6084199E-04)
number of electron 674.0000009 magnetization 0.0733547
augmentation part 200.1720919 magnetization 0.0498721
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.294018 electrons x Angstroem
Tr[quadrupol] -14402.062906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002529 eV
added-field ion interaction -7.742292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10728E-01 rms(broyden)= 0.10727E-01
rms(prec ) = 0.12762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5510
22.5455 10.6897 2.2803 2.2803 2.6477 2.2772 2.2772 1.8655 1.2327 1.2327
1.2752 0.9419 0.8348 0.8348 0.6269 0.6269 0.6134 0.6134 0.6336 0.4506
0.4506 0.3768 0.3469 0.3469 0.3191 0.3191 0.1620 0.1673 0.1718 0.1718
0.1870 0.1994 0.2007 0.2952 0.2862 0.2691 0.2516 0.2453 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.90748260
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403266.78428341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07416373
PAW double counting = 61447.35917131 -59825.58914681
entropy T*S EENTRO = -0.00197572
eigenvalues EBANDS = -2470.60131982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.04473358 eV
energy without entropy = -415.04275786 energy(sigma->0) = -415.04407501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10939
total energy-change (2. order) :-0.1881609E-01 (-0.4492995E-04)
number of electron 674.0000009 magnetization 0.0009804
augmentation part 200.1670659 magnetization -0.0056019
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.313451 electrons x Angstroem
Tr[quadrupol] -14401.584321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002874 eV
added-field ion interaction -21.347129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84190E-02 rms(broyden)= 0.84183E-02
rms(prec ) = 0.10851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5509
22.5912 11.2998 2.2656 2.2656 2.6504 2.2909 2.2909 1.8535 1.5491 1.2140
1.2140 1.0834 0.8357 0.8357 0.7286 0.6274 0.6274 0.6037 0.6037 0.5197
0.5055 0.3934 0.3535 0.3404 0.3404 0.1659 0.1666 0.1719 0.1719 0.1869
0.1994 0.2006 0.3156 0.2981 0.2960 0.2729 0.2693 0.2491 0.2456 0.2456
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.30230018
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403272.06001403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07756701
PAW double counting = 61444.41622488 -59822.62619676
entropy T*S EENTRO = -0.00200995
eigenvalues EBANDS = -2451.76259554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06354967 eV
energy without entropy = -415.06153972 energy(sigma->0) = -415.06287969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10634
total energy-change (2. order) :-0.3655067E-01 (-0.2693367E-04)
number of electron 674.0000009 magnetization -0.0175655
augmentation part 200.1656544 magnetization -0.0121615
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.324539 electrons x Angstroem
Tr[quadrupol] -14401.284508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003081 eV
added-field ion interaction -28.880315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63620E-02 rms(broyden)= 0.63615E-02
rms(prec ) = 0.79043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5533
22.6637 11.6796 2.2546 2.2546 2.7116 2.2647 2.2647 2.1075 1.8155 1.2309
1.2309 1.0963 0.8329 0.8329 0.8157 0.6304 0.6304 0.6586 0.6127 0.6127
0.5243 0.4368 0.3785 0.3484 0.3379 0.3379 0.1619 0.1674 0.1718 0.1718
0.1870 0.1994 0.2006 0.3091 0.2968 0.2761 0.2761 0.2692 0.2496 0.2460
0.2460 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.76890747
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403273.87691856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04804695
PAW double counting = 61444.35440212 -59822.57709325
entropy T*S EENTRO = -0.00201787
eigenvalues EBANDS = -2442.40660174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10010034 eV
energy without entropy = -415.09808247 energy(sigma->0) = -415.09942771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9829
total energy-change (2. order) :-0.1731811E-01 (-0.1342237E-04)
number of electron 674.0000009 magnetization -0.0317452
augmentation part 200.1652020 magnetization -0.0228297
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.333495 electrons x Angstroem
Tr[quadrupol] -14401.182388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003254 eV
added-field ion interaction -32.662449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48476E-02 rms(broyden)= 0.48472E-02
rms(prec ) = 0.55312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5499
22.7523 11.8713 3.0399 2.2530 2.2530 2.3383 2.2437 2.2437 1.8187 1.2358
1.2358 1.0332 1.0332 0.8299 0.8299 0.7554 0.6323 0.6323 0.6099 0.6099
0.5425 0.4362 0.3883 0.3702 0.3441 0.3441 0.1569 0.1675 0.1717 0.1717
0.1870 0.1994 0.2006 0.3136 0.3136 0.2956 0.2792 0.2690 0.2571 0.2499
0.2458 0.2458 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.98660038
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403275.69918874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03611890
PAW double counting = 61444.09212412 -59822.32583657
entropy T*S EENTRO = -0.00198157
eigenvalues EBANDS = -2436.79642951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.11741845 eV
energy without entropy = -415.11543688 energy(sigma->0) = -415.11675792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8876
total energy-change (2. order) :-0.7080796E-02 (-0.6609855E-05)
number of electron 674.0000009 magnetization -0.0296021
augmentation part 200.1653769 magnetization -0.0179344
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.341515 electrons x Angstroem
Tr[quadrupol] -14401.185606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003412 eV
added-field ion interaction -34.466847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38746E-02 rms(broyden)= 0.38744E-02
rms(prec ) = 0.43705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5488
22.7980 11.9950 3.4088 2.2403 2.2403 2.4564 2.2278 2.2278 1.7723 1.2352
1.2352 1.1682 1.1682 0.8247 0.8247 0.8581 0.6349 0.6349 0.6017 0.6017
0.5714 0.5714 0.4596 0.3880 0.3510 0.3510 0.3405 0.1605 0.1674 0.1718
0.1718 0.1872 0.1994 0.2006 0.3106 0.3106 0.2944 0.2795 0.2692 0.2527
0.2432 0.2463 0.2463 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.18204450
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403277.64718708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03397055
PAW double counting = 61443.25308232 -59821.49379960
entropy T*S EENTRO = -0.00196845
eigenvalues EBANDS = -2433.04181603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12449924 eV
energy without entropy = -415.12253079 energy(sigma->0) = -415.12384309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7814
total energy-change (2. order) :-0.2377715E-02 (-0.3011009E-05)
number of electron 674.0000009 magnetization 0.0077320
augmentation part 200.1652974 magnetization 0.0183626
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.347507 electrons x Angstroem
Tr[quadrupol] -14401.175676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003533 eV
added-field ion interaction -36.108381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35970E-02 rms(broyden)= 0.35968E-02
rms(prec ) = 0.44868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
15.1869 11.6143 2.8460 2.5063 2.0640 2.0640 2.0035 1.6245 1.6245 1.1818
1.1818 1.0624 0.8282 0.7447 0.7447 0.6370 0.5569 0.5569 0.5337 0.5021
0.4311 0.3763 0.3565 0.1675 0.1714 0.1717 0.1891 0.2004 0.2113 0.3293
0.3097 0.3097 0.2987 0.2987 0.2666 0.2422 0.2489 0.2489 0.2512 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.54038999
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403279.13526801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03498112
PAW double counting = 61442.42628532 -59820.66852225
entropy T*S EENTRO = -0.00198289
eigenvalues EBANDS = -2429.91393478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12687696 eV
energy without entropy = -415.12489406 energy(sigma->0) = -415.12621599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6848
total energy-change (2. order) : 0.9565002E-04 (-0.2012952E-05)
number of electron 674.0000009 magnetization 0.0024271
augmentation part 200.1653716 magnetization 0.0048484
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.348973 electrons x Angstroem
Tr[quadrupol] -14401.193091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003563 eV
added-field ion interaction -36.260689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27471E-02 rms(broyden)= 0.27468E-02
rms(prec ) = 0.36711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
15.5305 11.5938 3.9755 2.1782 2.1782 2.4274 1.7568 1.7568 1.7999 1.2091
1.2091 1.1692 0.7701 0.7701 0.7855 0.6309 0.5773 0.5773 0.5467 0.5333
0.5333 0.3893 0.3640 0.3550 0.1674 0.1714 0.1717 0.1887 0.2008 0.2156
0.3187 0.3091 0.3053 0.2965 0.2965 0.2602 0.2602 0.2419 0.2478 0.2478
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.38805176
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403279.65368604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03683563
PAW double counting = 61441.93141535 -59820.16889913
entropy T*S EENTRO = -0.00198988
eigenvalues EBANDS = -2429.24968355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12678131 eV
energy without entropy = -415.12479143 energy(sigma->0) = -415.12611802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6977
total energy-change (2. order) :-0.1785025E-02 (-0.1856601E-05)
number of electron 674.0000009 magnetization -0.0146042
augmentation part 200.1649794 magnetization -0.0116580
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.353250 electrons x Angstroem
Tr[quadrupol] -14401.290771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003651 eV
added-field ion interaction -35.651154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15147E-02 rms(broyden)= 0.15142E-02
rms(prec ) = 0.16617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4316
16.3416 11.7762 4.3653 2.1391 2.1391 2.4658 1.9285 1.7746 1.7746 1.3585
1.2202 1.2202 0.9035 0.8103 0.8103 0.6533 0.5823 0.5823 0.6131 0.5285
0.4985 0.4985 0.3824 0.3587 0.1649 0.1679 0.1736 0.1717 0.1871 0.1997
0.3322 0.3086 0.3086 0.3014 0.2952 0.2952 0.2671 0.2505 0.2463 0.2463
0.2425 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.99749889
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403281.06062693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03924717
PAW double counting = 61441.62909214 -59819.86886762
entropy T*S EENTRO = -0.00198561
eigenvalues EBANDS = -2428.45409892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12856633 eV
energy without entropy = -415.12658072 energy(sigma->0) = -415.12790446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6680
total energy-change (2. order) :-0.1176667E-02 (-0.9651892E-06)
number of electron 674.0000009 magnetization -0.0206436
augmentation part 200.1651431 magnetization -0.0156007
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.355794 electrons x Angstroem
Tr[quadrupol] -14401.366329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003703 eV
added-field ion interaction -34.846404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13786E-02 rms(broyden)= 0.13782E-02
rms(prec ) = 0.14645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
16.6277 11.8760 4.5463 2.1550 2.1550 2.5160 1.9922 1.8061 1.8061 1.3916
1.1999 1.1999 1.0689 0.7698 0.7698 0.7576 0.5796 0.5796 0.5855 0.5640
0.5640 0.5018 0.3891 0.3685 0.3579 0.1662 0.1682 0.1743 0.1717 0.1871
0.1998 0.3280 0.3015 0.3015 0.3004 0.2954 0.2954 0.2671 0.2503 0.2423
0.2464 0.2464 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.80219615
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403281.72151319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03913898
PAW double counting = 61441.13593132 -59819.37498305
entropy T*S EENTRO = -0.00198601
eigenvalues EBANDS = -2428.59970175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12974300 eV
energy without entropy = -415.12775699 energy(sigma->0) = -415.12908100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6082
total energy-change (2. order) :-0.4665102E-03 (-0.4629278E-06)
number of electron 674.0000009 magnetization -0.0169192
augmentation part 200.1653013 magnetization -0.0112394
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.357300 electrons x Angstroem
Tr[quadrupol] -14401.376279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003735 eV
added-field ion interaction -34.993850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13260E-02 rms(broyden)= 0.13256E-02
rms(prec ) = 0.13699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4296
16.6986 11.9480 4.8347 2.1779 2.1779 2.5166 2.0057 1.8234 1.8234 1.4179
1.4179 1.1946 1.1946 0.8559 0.7518 0.7518 0.5841 0.5841 0.6120 0.6120
0.5494 0.4602 0.4602 0.3837 0.3646 0.1673 0.1681 0.1746 0.1717 0.1870
0.1998 0.3244 0.3244 0.3285 0.2997 0.2997 0.2984 0.2678 0.2633 0.2401
0.2505 0.2466 0.2466 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.65471898
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403282.02878555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03886056
PAW double counting = 61440.99182749 -59819.23074935
entropy T*S EENTRO = -0.00198855
eigenvalues EBANDS = -2428.14526763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13020951 eV
energy without entropy = -415.12822096 energy(sigma->0) = -415.12954666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6213
total energy-change (2. order) :-0.2436898E-03 (-0.4747015E-06)
number of electron 674.0000009 magnetization -0.0173298
augmentation part 200.1654252 magnetization -0.0124835
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.355218 electrons x Angstroem
Tr[quadrupol] -14402.410954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003691 eV
added-field ion interaction -14.653048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26894E-02 rms(broyden)= 0.26891E-02
rms(prec ) = 0.38334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2963
11.2845 10.3691 4.8533 2.0298 2.0298 2.3057 2.0281 1.5089 1.3899 1.3899
1.1550 1.1550 0.9418 0.7436 0.7436 0.5935 0.5935 0.0641 0.5115 0.5115
0.4530 0.4530 0.3876 0.3631 0.1672 0.1713 0.1713 0.1879 0.3247 0.3247
0.3036 0.2946 0.2946 0.2656 0.2656 0.2377 0.2374 0.2545 0.2451 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.99556419
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403282.31226723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03904222
PAW double counting = 61441.11022219 -59819.34989337
entropy T*S EENTRO = -0.00197904
eigenvalues EBANDS = -2448.20231672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13045320 eV
energy without entropy = -415.12847416 energy(sigma->0) = -415.12979352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3826
total energy-change (2. order) : 0.3892325E-04 (-0.8732713E-07)
number of electron 674.0000009 magnetization -0.0164351
augmentation part 200.1654631 magnetization -0.0114703
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.354432 electrons x Angstroem
Tr[quadrupol] -14402.948639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003675 eV
added-field ion interaction -4.045708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22695E-02 rms(broyden)= 0.22693E-02
rms(prec ) = 0.32529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
11.5889 10.2872 4.8624 2.0189 2.0189 2.3278 2.0233 1.8200 1.3717 1.3717
1.1755 1.1755 0.8717 0.8157 0.8157 0.6524 0.5741 0.5741 0.5714 0.0738
0.4491 0.4491 0.3884 0.1670 0.1712 0.1713 0.1881 0.3620 0.3351 0.3351
0.3235 0.2242 0.3021 0.2884 0.2884 0.2370 0.2668 0.2604 0.2506 0.2480
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.60292012
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403282.31715231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03893329
PAW double counting = 61441.15223644 -59819.39217334
entropy T*S EENTRO = -0.00197729
eigenvalues EBANDS = -2458.80437572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13041428 eV
energy without entropy = -415.12843698 energy(sigma->0) = -415.12975518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) :-0.4296354E-04 (-0.6615147E-07)
number of electron 674.0000009 magnetization -0.0093333
augmentation part 200.1653399 magnetization -0.0047231
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.354831 electrons x Angstroem
Tr[quadrupol] -14403.164199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003683 eV
added-field ion interaction 0.184469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11628E-02 rms(broyden)= 0.11623E-02
rms(prec ) = 0.14742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
11.7370 10.1593 5.1448 2.0319 2.0319 2.2368 2.2368 2.0258 1.3438 1.3438
1.1766 1.1766 0.8715 0.8167 0.8167 0.7266 0.7266 0.0542 0.5560 0.5560
0.4609 0.4609 0.4052 0.3803 0.1670 0.1714 0.1712 0.1888 0.3480 0.3480
0.2188 0.3294 0.3155 0.3020 0.2865 0.2865 0.2357 0.2613 0.2681 0.2434
0.2502 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83308898
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403282.35007045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03893406
PAW double counting = 61441.25505754 -59819.49525981
entropy T*S EENTRO = -0.00198336
eigenvalues EBANDS = -2463.00139875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13045724 eV
energy without entropy = -415.12847388 energy(sigma->0) = -415.12979612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6113
total energy-change (2. order) :-0.1201297E-03 (-0.3174088E-06)
number of electron 674.0000009 magnetization -0.0042032
augmentation part 200.1651114 magnetization -0.0012178
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.356437 electrons x Angstroem
Tr[quadrupol] -14403.283472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003717 eV
added-field ion interaction 2.312251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94051E-03 rms(broyden)= 0.93983E-03
rms(prec ) = 0.12768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
11.7630 9.9953 5.4216 2.0620 2.0620 2.2886 2.2886 2.0316 1.3692 1.3692
1.1707 1.1707 0.8985 0.8985 0.8260 0.8260 0.6632 0.0331 0.5714 0.5194
0.5194 0.5281 0.3998 0.3998 0.3883 0.3664 0.1670 0.1713 0.1713 0.1885
0.2127 0.3246 0.3071 0.3071 0.3067 0.2920 0.2920 0.2320 0.2698 0.2559
0.2436 0.2497 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.96083829
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403282.58524514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03934469
PAW double counting = 61441.33107390 -59819.57135366
entropy T*S EENTRO = -0.00199110
eigenvalues EBANDS = -2464.89441888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13057737 eV
energy without entropy = -415.12858627 energy(sigma->0) = -415.12991367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4147
total energy-change (2. order) :-0.9605225E-04 (-0.1235956E-06)
number of electron 674.0000009 magnetization -0.0017265
augmentation part 200.1650721 magnetization -0.0000860
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.357458 electrons x Angstroem
Tr[quadrupol] -14403.291673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003738 eV
added-field ion interaction 2.318876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11847E-02 rms(broyden)= 0.11842E-02
rms(prec ) = 0.17455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2968
11.7901 10.5899 5.7322 2.0158 2.0158 2.3411 2.3411 1.9369 1.5885 1.5885
1.1160 1.1160 1.0321 1.0321 0.8450 0.6772 0.6772 0.7059 0.0285 0.5520
0.5520 0.5016 0.5016 0.4541 0.1670 0.1712 0.1714 0.1879 0.3824 0.3558
0.3558 0.2079 0.3329 0.3225 0.2296 0.3022 0.3022 0.2887 0.2887 0.2692
0.2543 0.2430 0.2471 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.96744103
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403282.73776643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03953101
PAW double counting = 61441.34954349 -59819.58945487
entropy T*S EENTRO = -0.00199323
eigenvalues EBANDS = -2464.74914895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13067342 eV
energy without entropy = -415.12868019 energy(sigma->0) = -415.13000901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.6978332E-04 (-0.4510965E-07)
number of electron 674.0000009 magnetization -0.0023673
augmentation part 200.1650900 magnetization -0.0014029
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.357833 electrons x Angstroem
Tr[quadrupol] -14403.296855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003746 eV
added-field ion interaction 2.321305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64425E-03 rms(broyden)= 0.64345E-03
rms(prec ) = 0.94285E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
11.6019 5.3332 5.3332 2.4485 2.2864 1.4828 1.4828 1.6984 1.4929 1.4929
1.1250 1.0188 0.8786 0.8786 0.6134 0.6134 0.6799 0.0194 0.5948 0.4949
0.4949 0.4912 0.4591 0.3833 0.1671 0.1711 0.1879 0.2102 0.3452 0.3349
0.3255 0.3149 0.2987 0.2987 0.2367 0.2720 0.2562 0.2440 0.2490 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.96986225
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403282.81971747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03959217
PAW double counting = 61441.36897872 -59819.60872195
entropy T*S EENTRO = -0.00199248
eigenvalues EBANDS = -2464.66991899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13074321 eV
energy without entropy = -415.12875073 energy(sigma->0) = -415.13007905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2814
total energy-change (2. order) :-0.3536277E-04 (-0.2288220E-07)
number of electron 674.0000009 magnetization 0.0001417
augmentation part 200.1651192 magnetization 0.0010811
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.358175 electrons x Angstroem
Tr[quadrupol] -14403.300775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003753 eV
added-field ion interaction 2.323524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39366E-03 rms(broyden)= 0.39236E-03
rms(prec ) = 0.55466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2033
11.5985 5.8546 5.8546 2.4588 2.1673 1.4797 1.4797 1.5091 1.5091 1.5183
1.5183 1.0783 0.8798 0.8798 0.0180 0.5996 0.5996 0.6572 0.6267 0.6267
0.5946 0.5004 0.4514 0.3878 0.1671 0.1713 0.3670 0.1880 0.2000 0.3474
0.3353 0.3260 0.3135 0.2263 0.2987 0.2824 0.2695 0.2399 0.2562 0.2519
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.97207415
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403282.87303308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03956237
PAW double counting = 61441.33766969 -59819.57727883
entropy T*S EENTRO = -0.00199177
eigenvalues EBANDS = -2464.61895565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13077857 eV
energy without entropy = -415.12878680 energy(sigma->0) = -415.13011465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.3013218E-04 (-0.6839689E-07)
number of electron 674.0000009 magnetization 0.0001102
augmentation part 200.1650754 magnetization 0.0004332
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.358901 electrons x Angstroem
Tr[quadrupol] -14403.252805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003768 eV
added-field ion interaction 1.257412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45714E-03 rms(broyden)= 0.45602E-03
rms(prec ) = 0.65617E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
11.5959 6.1067 6.1067 2.4634 2.1515 1.5212 1.5212 1.5908 1.5908 1.5997
1.5997 1.1242 0.8668 0.8668 0.8476 0.7552 0.5959 0.5959 0.0179 0.5964
0.5633 0.5114 0.4546 0.4139 0.3836 0.1669 0.1708 0.1882 0.1911 0.2189
0.3478 0.3353 0.3309 0.3101 0.3101 0.2943 0.2837 0.2695 0.2384 0.2570
0.2460 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.90594730
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403282.98362222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03969066
PAW double counting = 61441.32174439 -59819.56117417
entropy T*S EENTRO = -0.00199291
eigenvalues EBANDS = -2463.44257628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13080870 eV
energy without entropy = -415.12881579 energy(sigma->0) = -415.13014440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.2862822E-04 (-0.4288940E-07)
number of electron 674.0000009 magnetization -0.0013820
augmentation part 200.1650924 magnetization -0.0011188
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.359484 electrons x Angstroem
Tr[quadrupol] -14403.203789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003781 eV
added-field ion interaction 0.186888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27262E-03 rms(broyden)= 0.27074E-03
rms(prec ) = 0.38710E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
11.6317 6.4484 6.4484 2.5112 2.2030 2.1618 2.1618 1.4351 1.4351 1.4742
1.4742 1.1625 0.9060 0.9060 0.8990 0.0171 0.7260 0.5886 0.5886 0.6619
0.5984 0.5513 0.4960 0.4384 0.3862 0.1669 0.1709 0.1890 0.1853 0.2075
0.3470 0.3470 0.3355 0.3241 0.3166 0.2989 0.2360 0.2828 0.2697 0.2697
0.2557 0.2458 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83541064
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403283.06582504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03975078
PAW double counting = 61441.30314872 -59819.54262678
entropy T*S EENTRO = -0.00199051
eigenvalues EBANDS = -2462.28987968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13083733 eV
energy without entropy = -415.12884682 energy(sigma->0) = -415.13017382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3042
total energy-change (2. order) :-0.3355930E-04 (-0.2951781E-07)
number of electron 674.0000009 magnetization -0.0019632
augmentation part 200.1651223 magnetization -0.0014638
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.359894 electrons x Angstroem
Tr[quadrupol] -14403.152290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003789 eV
added-field ion interaction -0.886688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19292E-03 rms(broyden)= 0.19027E-03
rms(prec ) = 0.24048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
11.6422 6.7229 6.7229 2.8331 2.4695 2.1096 1.7853 1.4917 1.4917 1.3795
1.3795 1.1811 1.1811 0.9128 0.9128 0.7542 0.5983 0.5983 0.6704 0.0178
0.5942 0.5626 0.4890 0.4399 0.4211 0.3809 0.1669 0.1707 0.1745 0.1887
0.1976 0.3480 0.3396 0.3289 0.3111 0.3111 0.2332 0.2957 0.2818 0.2696
0.2649 0.2530 0.2488 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.76182626
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403283.09635699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03966283
PAW double counting = 61441.28240285 -59819.52177576
entropy T*S EENTRO = -0.00199137
eigenvalues EBANDS = -2461.18581324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13087089 eV
energy without entropy = -415.12887952 energy(sigma->0) = -415.13020710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2790
total energy-change (2. order) :-0.1819780E-04 (-0.1818401E-07)
number of electron 674.0000009 magnetization -0.0006800
augmentation part 200.1651439 magnetization -0.0001010
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.360107 electrons x Angstroem
Tr[quadrupol] -14403.099163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003794 eV
added-field ion interaction -1.961637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13086E-03 rms(broyden)= 0.12692E-03
rms(prec ) = 0.13091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1515
11.5719 5.2706 3.4205 3.4205 2.3374 2.1160 1.7253 1.5496 1.2161 1.2161
1.0120 0.8950 0.8950 0.8108 0.0044 0.6329 0.6329 0.5972 0.5972 0.4727
0.4727 0.4410 0.3859 0.1667 0.1708 0.1758 0.3621 0.1977 0.2051 0.3394
0.3311 0.2230 0.3068 0.2979 0.2979 0.2703 0.2703 0.2494 0.2494 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.68687317
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403283.10779340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03963619
PAW double counting = 61441.27082161 -59819.51018131
entropy T*S EENTRO = -0.00199000
eigenvalues EBANDS = -2460.09942989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13088909 eV
energy without entropy = -415.12889908 energy(sigma->0) = -415.13022575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2613
total energy-change (2. order) :-0.4960260E-05 (-0.1330632E-07)
number of electron 674.0000009 magnetization -0.0006800
augmentation part 200.1651439 magnetization -0.0001010
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.360309 electrons x Angstroem
Tr[quadrupol] -14403.044929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003798 eV
added-field ion interaction -3.037763 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.61074253
Ewald energy TEWEN = 353298.64054123
-Hartree energ DENC = -403283.11128557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03963731
PAW double counting = 61441.27475280 -59819.51401448
entropy T*S EENTRO = -0.00199083
eigenvalues EBANDS = -2459.01991035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13089405 eV
energy without entropy = -415.12890321 energy(sigma->0) = -415.13023044
--------------------------------------------------------------------------------------------------------
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 -73.7458 2 -73.7351 3 -73.7400 4 -73.7471 5 -73.7463
6 -73.7483 7 -73.7448 8 -73.7499 9 -73.7523 10 -73.7353
11 -73.7445 12 -73.7330 13 -73.7485 14 -73.7417 15 -73.7506
16 -73.7411 17 -74.2575 18 -74.2710 19 -74.2548 20 -74.2591
21 -74.2544 22 -74.2686 23 -74.2577 24 -74.2768 25 -74.2619
26 -74.2572 27 -74.2621 28 -74.2564 29 -74.2693 30 -74.2634
31 -74.2635 32 -74.2706 33 -74.2815 34 -74.2566 35 -74.2855
36 -74.2630 37 -74.2532 38 -74.2478 39 -74.2579 40 -74.2592
41 -74.2615 42 -74.2598 43 -74.2635 44 -74.2595 45 -74.2520
46 -74.2599 47 -74.2833 48 -74.2501 49 -73.7625 50 -73.7245
51 -73.7741 52 -73.7414 53 -73.7925 54 -73.7203 55 -73.7599
56 -73.7481 57 -73.7428 58 -73.7437 59 -73.7419 60 -73.7461
61 -73.7553 62 -73.7767 63 -73.7298 64 -73.7465 65 -38.0367
66 -40.0335 67 -39.4972 68 -40.0243 69 -75.7953 70 -76.1596
71 -76.9156 72 -77.3902 73 -95.2933
E-fermi : -0.0939 XC(G=0): -5.1394 alpha+bet : -5.3883
Fermi energy: -0.0938755382
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6975 1.00000
2 -21.3258 1.00000
3 -20.6889 1.00000
4 -19.6910 1.00000
5 -11.3386 1.00000
6 -9.6932 1.00000
7 -8.8930 1.00000
8 -8.6071 1.00000
9 -8.3274 1.00000
10 -7.8555 1.00000
11 -7.8542 1.00000
12 -7.8526 1.00000
13 -7.8509 1.00000
14 -7.8485 1.00000
15 -7.8448 1.00000
16 -7.5454 1.00000
17 -7.2154 1.00000
18 -7.1686 1.00000
19 -7.0984 1.00000
20 -6.9236 1.00000
21 -6.9221 1.00000
22 -6.9193 1.00000
23 -6.7815 1.00000
24 -6.7799 1.00000
25 -6.7793 1.00000
26 -6.7731 1.00000
27 -6.7666 1.00000
28 -6.7617 1.00000
29 -6.7594 1.00000
30 -6.7576 1.00000
31 -6.7569 1.00000
32 -6.3214 1.00000
33 -6.3188 1.00000
34 -6.3166 1.00000
35 -6.1817 1.00000
36 -6.0308 1.00000
37 -6.0215 1.00000
38 -6.0191 1.00000
39 -6.0165 1.00000
40 -6.0127 1.00000
41 -6.0106 1.00000
42 -6.0082 1.00000
43 -6.0072 1.00000
44 -6.0052 1.00000
45 -6.0035 1.00000
46 -6.0007 1.00000
47 -6.0000 1.00000
48 -5.9961 1.00000
49 -5.9944 1.00000
50 -5.9934 1.00000
51 -5.9168 1.00000
52 -5.9116 1.00000
53 -5.9071 1.00000
54 -5.8529 1.00000
55 -5.8493 1.00000
56 -5.8479 1.00000
57 -5.8454 1.00000
58 -5.8447 1.00000
59 -5.8406 1.00000
60 -5.6797 1.00000
61 -5.6687 1.00000
62 -5.6540 1.00000
63 -5.6526 1.00000
64 -5.6513 1.00000
65 -5.6449 1.00000
66 -5.5330 1.00000
67 -5.5305 1.00000
68 -5.5256 1.00000
69 -5.5242 1.00000
70 -5.5227 1.00000
71 -5.5203 1.00000
72 -5.2512 1.00000
73 -5.1957 1.00000
74 -5.1813 1.00000
75 -5.1790 1.00000
76 -5.1768 1.00000
77 -5.1751 1.00000
78 -5.1592 1.00000
79 -5.1028 1.00000
80 -5.0829 1.00000
81 -5.0538 1.00000
82 -5.0324 1.00000
83 -5.0268 1.00000
84 -5.0175 1.00000
85 -5.0129 1.00000
86 -5.0106 1.00000
87 -4.9928 1.00000
88 -4.9796 1.00000
89 -4.9754 1.00000
90 -4.9747 1.00000
91 -4.9716 1.00000
92 -4.9708 1.00000
93 -4.9699 1.00000
94 -4.8799 1.00000
95 -4.5839 1.00000
96 -4.5769 1.00000
97 -4.5646 1.00000
98 -4.5620 1.00000
99 -4.5576 1.00000
100 -4.5500 1.00000
101 -4.5192 1.00000
102 -4.5130 1.00000
103 -4.5122 1.00000
104 -4.5064 1.00000
105 -4.5052 1.00000
106 -4.5030 1.00000
107 -4.5012 1.00000
108 -4.5000 1.00000
109 -4.4990 1.00000
110 -4.4971 1.00000
111 -4.4911 1.00000
112 -4.4627 1.00000
113 -4.3820 1.00000
114 -4.3729 1.00000
115 -4.3707 1.00000
116 -4.3703 1.00000
117 -4.3667 1.00000
118 -4.3660 1.00000
119 -4.2897 1.00000
120 -4.1110 1.00000
121 -4.0925 1.00000
122 -4.0871 1.00000
123 -4.0848 1.00000
124 -4.0781 1.00000
125 -4.0721 1.00000
126 -4.0670 1.00000
127 -4.0640 1.00000
128 -4.0594 1.00000
129 -3.9974 1.00000
130 -3.9963 1.00000
131 -3.9899 1.00000
132 -3.9539 1.00000
133 -3.9350 1.00000
134 -3.9323 1.00000
135 -3.9230 1.00000
136 -3.9222 1.00000
137 -3.9128 1.00000
138 -3.9112 1.00000
139 -3.8090 1.00000
140 -3.7840 1.00000
141 -3.7792 1.00000
142 -3.7775 1.00000
143 -3.7731 1.00000
144 -3.7665 1.00000
145 -3.7607 1.00000
146 -3.7580 1.00000
147 -3.7573 1.00000
148 -3.6530 1.00000
149 -3.6447 1.00000
150 -3.6430 1.00000
151 -3.5682 1.00000
152 -3.5474 1.00000
153 -3.5467 1.00000
154 -3.5416 1.00000
155 -3.5354 1.00000
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157 -3.4942 1.00000
158 -3.4532 1.00000
159 -3.4465 1.00000
160 -3.4427 1.00000
161 -3.2962 1.00000
162 -3.2916 1.00000
163 -3.2892 1.00000
164 -3.2853 1.00000
165 -3.2827 1.00000
166 -3.2791 1.00000
167 -3.1961 1.00000
168 -3.1858 1.00000
169 -3.1847 1.00000
170 -3.1792 1.00000
171 -3.1719 1.00000
172 -3.1700 1.00000
173 -3.1644 1.00000
174 -3.1404 1.00000
175 -3.1249 1.00000
176 -3.1177 1.00000
177 -3.1132 1.00000
178 -3.1040 1.00000
179 -3.0998 1.00000
180 -3.0944 1.00000
181 -3.0922 1.00000
182 -3.0911 1.00000
183 -3.0865 1.00000
184 -3.0834 1.00000
185 -3.0810 1.00000
186 -3.0809 1.00000
187 -3.0791 1.00000
188 -3.0764 1.00000
189 -3.0705 1.00000
190 -3.0688 1.00000
191 -3.0624 1.00000
192 -3.0612 1.00000
193 -3.0565 1.00000
194 -3.0469 1.00000
195 -2.9710 1.00000
196 -2.9568 1.00000
197 -2.9522 1.00000
198 -2.9479 1.00000
199 -2.9442 1.00000
200 -2.9350 1.00000
201 -2.9023 1.00000
202 -2.8924 1.00000
203 -2.8882 1.00000
204 -2.8786 1.00000
205 -2.8768 1.00000
206 -2.8590 1.00000
207 -2.8555 1.00000
208 -2.8141 1.00000
209 -2.8017 1.00000
210 -2.7892 1.00000
211 -2.7753 1.00000
212 -2.7726 1.00000
213 -2.7617 1.00000
214 -2.7597 1.00000
215 -2.7525 1.00000
216 -2.7234 1.00000
217 -2.4745 1.00000
218 -2.3929 1.00000
219 -2.3889 1.00000
220 -2.3816 1.00000
221 -2.3783 1.00000
222 -2.3749 1.00000
223 -2.3718 1.00000
224 -2.3393 1.00000
225 -2.3262 1.00000
226 -2.3221 1.00000
227 -2.3188 1.00000
228 -2.3161 1.00000
229 -2.3116 1.00000
230 -2.2685 1.00000
231 -2.2612 1.00000
232 -2.2557 1.00000
233 -2.2421 1.00000
234 -2.2022 1.00000
235 -2.1893 1.00000
236 -2.1370 1.00000
237 -2.1178 1.00000
238 -2.1123 1.00000
239 -2.1111 1.00000
240 -2.1062 1.00000
241 -2.1046 1.00000
242 -2.0994 1.00000
243 -2.0288 1.00000
244 -2.0233 1.00000
245 -2.0224 1.00000
246 -2.0162 1.00000
247 -1.9705 1.00000
248 -1.8961 1.00000
249 -1.7446 1.00000
250 -1.7336 1.00000
251 -1.7235 1.00000
252 -1.7210 1.00000
253 -1.7203 1.00000
254 -1.7141 1.00000
255 -1.6803 1.00000
256 -1.6647 1.00000
257 -1.6463 1.00000
258 -1.6440 1.00000
259 -1.6391 1.00000
260 -1.6359 1.00000
261 -1.6349 1.00000
262 -1.6280 1.00000
263 -1.6089 1.00000
264 -1.6071 1.00000
265 -1.6042 1.00000
266 -1.6012 1.00000
267 -1.5968 1.00000
268 -1.5902 1.00000
269 -1.4392 1.00000
270 -1.4313 1.00000
271 -1.4268 1.00000
272 -1.4209 1.00000
273 -1.4184 1.00000
274 -1.4174 1.00000
275 -1.3709 1.00000
276 -1.3636 1.00000
277 -1.3609 1.00000
278 -1.3591 1.00000
279 -1.3480 1.00000
280 -1.3179 1.00000
281 -1.3147 1.00000
282 -1.3081 1.00000
283 -1.3042 1.00000
284 -1.3027 1.00000
285 -1.2826 1.00000
286 -1.2717 1.00000
287 -1.2508 1.00000
288 -1.1741 1.00000
289 -1.1587 1.00000
290 -1.1524 1.00000
291 -1.1508 1.00000
292 -1.1419 1.00000
293 -1.1376 1.00000
294 -1.1310 1.00000
295 -1.0377 1.00000
296 -1.0357 1.00000
297 -1.0325 1.00000
298 -0.8588 1.00000
299 -0.8527 1.00000
300 -0.8225 1.00000
301 -0.6334 1.00000
302 -0.6303 1.00000
303 -0.6274 1.00000
304 -0.6256 1.00000
305 -0.6225 1.00000
306 -0.6215 1.00000
307 -0.5618 1.00000
308 -0.5583 1.00000
309 -0.4762 1.00000
310 -0.4365 1.00000
311 -0.4297 1.00000
312 -0.4271 1.00000
313 -0.4251 1.00000
314 -0.4044 1.00000
315 -0.3813 1.00000
316 -0.3146 1.00000
317 -0.2983 1.00000
318 -0.2820 1.00000
319 -0.2260 1.00060
320 -0.2248 1.00067
321 -0.2230 1.00079
322 -0.1187 0.86838
323 -0.1082 0.73208
324 -0.0632 0.07412
325 -0.0623 0.06658
326 -0.0573 0.02981
327 -0.0559 0.02132
328 -0.0537 0.00916
329 -0.0505 -0.00550
330 -0.0485 -0.01255
331 -0.0469 -0.01770
332 -0.0463 -0.01941
333 -0.0377 -0.03365
334 -0.0367 -0.03430
335 -0.0308 -0.03525
336 0.0075 -0.00731
337 0.0079 -0.00710
338 0.0108 -0.00584
339 0.1595 -0.00000
340 0.1654 -0.00000
341 0.1700 -0.00000
342 0.1809 -0.00000
343 0.1861 -0.00000
344 0.1866 -0.00000
345 0.1889 -0.00000
346 0.1944 -0.00000
347 0.2040 -0.00000
348 0.2084 -0.00000
349 0.2101 -0.00000
350 0.2107 -0.00000
351 0.2148 -0.00000
352 0.2165 -0.00000
353 0.2847 -0.00000
354 0.4188 -0.00000
355 0.4930 -0.00000
356 0.4949 -0.00000
357 0.4959 -0.00000
358 0.5198 -0.00000
359 0.5203 -0.00000
360 0.5217 -0.00000
361 0.5770 -0.00000
362 0.8520 -0.00000
363 0.8657 -0.00000
364 0.8909 -0.00000
365 1.9737 0.00000
366 1.9754 0.00000
367 1.9760 0.00000
368 1.9773 0.00000
369 1.9780 0.00000
370 1.9789 0.00000
371 2.2521 0.00000
372 2.2550 0.00000
373 2.2785 0.00000
374 2.2838 0.00000
375 2.2898 0.00000
376 2.3010 0.00000
377 2.3202 0.00000
378 2.3281 0.00000
379 2.4143 0.00000
380 2.5019 0.00000
381 2.5097 0.00000
382 2.5141 0.00000
383 2.5148 0.00000
384 2.5263 0.00000
385 2.5634 0.00000
386 2.6404 0.00000
387 2.6479 0.00000
388 2.6531 0.00000
389 2.9841 0.00000
390 2.9874 0.00000
391 2.9964 0.00000
392 3.5384 0.00000
393 3.6031 0.00000
394 3.6176 0.00000
395 3.6267 0.00000
396 3.6394 0.00000
397 3.6716 0.00000
398 3.6938 0.00000
399 4.4045 0.00000
400 4.4992 0.00000
401 4.5731 0.00000
402 4.5856 0.00000
403 4.5983 0.00000
404 4.6553 0.00000
405 4.7138 0.00000
406 5.1171 0.00000
407 5.3700 0.00000
408 5.4187 0.00000
409 5.4512 0.00000
410 5.4885 0.00000
411 5.4978 0.00000
412 5.5094 0.00000
413 5.5376 0.00000
414 5.5875 0.00000
415 5.7761 0.00000
416 5.8970 0.00000
417 5.9229 0.00000
418 5.9406 0.00000
419 5.9891 0.00000
420 6.0056 0.00000
421 6.0343 0.00000
422 6.0524 0.00000
423 6.0646 0.00000
424 6.1441 0.00000
425 6.2868 0.00000
426 6.3372 0.00000
427 6.4074 0.00000
428 6.4937 0.00000
429 6.5167 0.00000
430 6.5359 0.00000
431 6.6069 0.00000
432 6.6495 0.00000
433 6.7299 0.00000
434 6.7530 0.00000
435 6.7586 0.00000
436 6.9041 0.00000
437 7.0149 0.00000
438 7.1038 0.00000
439 7.1186 0.00000
440 7.1433 0.00000
441 7.2008 0.00000
442 7.2629 0.00000
443 7.2858 0.00000
444 7.3049 0.00000
445 7.3379 0.00000
446 7.3945 0.00000
447 7.4422 0.00000
448 7.5072 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.6974 1.00000
2 -21.3258 1.00000
3 -20.6888 1.00000
4 -19.6908 1.00000
5 -11.3386 1.00000
6 -9.4500 1.00000
7 -8.8958 1.00000
8 -8.7647 1.00000
9 -8.6055 1.00000
10 -8.1576 1.00000
11 -8.1557 1.00000
12 -8.0893 1.00000
13 -7.5513 1.00000
14 -7.4433 1.00000
15 -7.2678 1.00000
16 -7.2659 1.00000
17 -7.1387 1.00000
18 -7.0997 1.00000
19 -6.9729 1.00000
20 -6.9396 1.00000
21 -6.9318 1.00000
22 -6.9237 1.00000
23 -6.9219 1.00000
24 -6.7520 1.00000
25 -6.7501 1.00000
26 -6.6958 1.00000
27 -6.5942 1.00000
28 -6.5936 1.00000
29 -6.5569 1.00000
30 -6.5281 1.00000
31 -6.5260 1.00000
32 -6.4273 1.00000
33 -6.4242 1.00000
34 -6.3925 1.00000
35 -6.3127 1.00000
36 -6.3108 1.00000
37 -6.3037 1.00000
38 -6.2117 1.00000
39 -6.1986 1.00000
40 -6.1931 1.00000
41 -6.1755 1.00000
42 -6.1671 1.00000
43 -6.1541 1.00000
44 -6.0575 1.00000
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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) -37.72507
E6 (eV) : -19.9513
E8 (eV) : -17.7738
% E8 : 47.11
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 388905.43243388127.10487************ -498.58421 -167.82888 33.02124
Hartree399195.96790398614.09784************ -313.61083 -150.73591 55.34045
E(xc) -2990.15776 -2990.75836 -3009.02530 -0.78826 -0.12672 -0.08754
Local ************************806079.52888 791.53976 314.27240 -98.57637
n-local 308.28772 306.45262 241.62405 -0.71522 1.15309 0.74164
augment 3335.75944 3336.14994 3451.07802 0.86687 -0.49876 0.29127
Kinetic 9853.65096 9851.49990 10174.20230 24.27896 -0.85456 10.67905
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62913 -39.34160 -26.62351 -0.10644 0.00581 -0.00238
-------------------------------------------------------------------------------------
Total -67.10441 -68.99842 3.34242 2.88064 -4.61353 1.40736
in kB -34.76391 -35.74511 1.73157 1.49234 -2.39007 0.72909
external pressure = -22.93 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
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.834E+00 0.970E+00 0.288E+04 -.838E+00 -.956E+00 -.287E+04 0.745E-02 -.126E-01 -.103E+01 -.204E-03 0.251E-03 -.284E-02
0.307E+00 -.208E+01 0.106E+04 -.315E+00 0.210E+01 -.106E+04 0.106E-01 -.181E-01 -.369E+00 0.416E-03 0.400E-03 -.843E-02
-.205E+01 0.466E+00 0.107E+04 0.206E+01 -.430E+00 -.107E+04 -.511E-02 -.370E-01 -.429E+00 -.568E-03 -.403E-03 -.845E-02
-.256E+01 -.290E+01 0.107E+04 0.257E+01 0.293E+01 -.107E+04 -.130E-01 -.293E-01 -.373E+00 0.258E-03 -.690E-03 -.831E-02
0.355E+01 0.773E+00 0.107E+04 -.355E+01 -.736E+00 -.107E+04 0.176E-03 -.360E-01 -.321E+00 -.491E-03 0.712E-03 -.836E-02
-.123E+00 0.122E+01 0.106E+04 0.125E+00 -.123E+01 -.106E+04 -.306E-02 0.970E-02 -.380E+00 0.129E-02 -.302E-03 -.839E-02
0.308E+01 0.418E+01 0.106E+04 -.301E+01 -.417E+01 -.106E+04 -.690E-01 -.697E-02 -.431E+00 0.309E-03 0.673E-04 -.838E-02
0.352E+00 -.190E+01 0.106E+04 -.324E+00 0.191E+01 -.106E+04 -.322E-01 -.153E-01 -.358E+00 -.707E-03 -.335E-03 -.830E-02
0.885E+00 0.243E+01 0.106E+04 -.815E+00 -.242E+01 -.106E+04 -.682E-01 -.465E-02 -.445E+00 -.153E-02 -.429E-04 -.840E-02
-.336E+01 0.411E+00 0.108E+04 0.334E+01 -.370E+00 -.108E+04 0.141E-01 -.347E-01 -.386E+00 0.494E-03 -.694E-03 -.775E-02
-.495E+00 -.563E+01 0.107E+04 0.492E+00 0.562E+01 -.107E+04 0.801E-02 0.785E-02 -.340E+00 -.412E-03 -.319E-04 -.780E-02
0.182E+01 0.785E+00 0.108E+04 -.182E+01 -.789E+00 -.108E+04 0.115E-02 0.120E-01 -.316E+00 0.561E-03 0.448E-03 -.774E-02
0.257E+01 -.487E+01 0.107E+04 -.258E+01 0.486E+01 -.107E+04 0.144E-01 0.876E-02 -.349E+00 -.260E-03 0.103E-02 -.787E-02
-.286E+01 0.377E+01 0.106E+04 0.284E+01 -.378E+01 -.106E+04 0.220E-01 0.928E-02 -.400E+00 -.322E-03 -.495E-03 -.787E-02
-.163E+00 0.538E+00 0.106E+04 0.136E+00 -.558E+00 -.106E+04 0.328E-01 0.207E-01 -.420E+00 0.700E-03 0.366E-03 -.792E-02
-.612E+00 0.551E+01 0.106E+04 0.568E+00 -.551E+01 -.106E+04 0.434E-01 0.861E-02 -.412E+00 0.155E-02 -.382E-03 -.789E-02
-.566E-03 -.268E+01 0.105E+04 0.394E-03 0.260E+01 -.105E+04 0.359E-02 0.847E-01 -.495E+00 -.128E-02 0.347E-03 -.791E-02
0.968E+01 0.173E+02 -.749E+03 -.964E+01 -.173E+02 0.749E+03 -.546E-01 -.294E-02 0.240E+00 0.138E-02 0.322E-03 -.749E-02
0.144E+02 -.540E+01 -.734E+03 -.144E+02 0.539E+01 0.734E+03 0.270E-01 0.154E-01 0.377E+00 0.486E-03 0.968E-03 -.782E-02
0.915E+01 0.931E+01 -.769E+03 -.917E+01 -.930E+01 0.768E+03 0.339E-01 0.960E-03 0.376E+00 -.442E-03 0.221E-03 -.788E-02
0.223E+01 -.407E+01 -.766E+03 -.226E+01 0.404E+01 0.766E+03 0.296E-01 0.327E-01 0.412E+00 -.212E-03 0.364E-03 -.828E-02
0.243E+01 0.138E+02 -.780E+03 -.241E+01 -.138E+02 0.780E+03 -.937E-02 0.216E-01 0.369E+00 0.166E-02 0.113E-03 -.786E-02
-.408E+01 -.570E+01 -.783E+03 0.408E+01 0.570E+01 0.782E+03 0.431E-02 0.870E-02 0.402E+00 0.609E-03 -.481E-04 -.797E-02
0.250E+01 0.614E+01 -.783E+03 -.250E+01 -.616E+01 0.783E+03 0.802E-03 0.210E-01 0.384E+00 0.417E-03 -.325E-03 -.758E-02
0.689E+01 -.599E+01 -.774E+03 -.687E+01 0.605E+01 0.774E+03 -.195E-01 -.708E-01 0.408E+00 0.690E-03 0.104E-02 -.809E-02
-.156E+02 -.768E+01 -.746E+03 0.156E+02 0.766E+01 0.745E+03 -.171E-01 0.243E-01 0.367E+00 -.570E-03 -.821E-03 -.796E-02
-.806E+01 0.143E+02 -.742E+03 0.814E+01 -.143E+02 0.742E+03 -.960E-01 0.292E-01 0.425E+00 0.511E-03 -.528E-03 -.782E-02
-.171E+01 -.842E+01 -.718E+03 0.171E+01 0.842E+01 0.718E+03 0.411E-02 -.144E-01 0.295E+00 0.290E-03 -.194E-03 -.755E-02
-.950E+01 0.550E+01 -.770E+03 0.951E+01 -.559E+01 0.770E+03 -.181E-01 0.109E+00 0.425E+00 -.146E-02 -.631E-03 -.819E-02
-.651E+01 -.155E+02 -.755E+03 0.651E+01 0.157E+02 0.755E+03 0.148E-01 -.118E+00 0.475E+00 -.620E-03 -.650E-03 -.761E-02
-.174E+01 -.117E+01 -.788E+03 0.173E+01 0.117E+01 0.787E+03 0.171E-01 -.812E-02 0.360E+00 -.161E-02 -.356E-03 -.782E-02
0.389E+01 -.185E+02 -.771E+03 -.390E+01 0.184E+02 0.771E+03 0.848E-02 0.523E-01 0.256E+00 -.677E-03 0.452E-03 -.771E-02
-.308E+01 0.636E+01 -.784E+03 0.309E+01 -.636E+01 0.784E+03 -.183E-01 0.151E-02 0.369E+00 -.474E-03 0.623E-04 -.804E-02
0.133E+02 0.581E+02 -.242E+04 -.134E+02 -.587E+02 0.242E+04 0.112E+00 0.627E+00 0.175E+01 0.712E-03 -.388E-04 -.245E-02
0.248E+02 0.585E+02 -.261E+04 -.248E+02 -.587E+02 0.261E+04 0.174E-01 0.218E+00 0.926E+00 0.106E-02 0.142E-03 -.193E-02
0.663E+02 0.552E+02 -.251E+04 -.669E+02 -.560E+02 0.250E+04 0.564E+00 0.814E+00 0.223E+01 0.750E-03 0.415E-03 -.195E-02
-.109E+02 0.657E+02 -.258E+04 0.109E+02 -.658E+02 0.258E+04 -.228E-01 0.964E-01 0.831E+00 0.445E-03 0.544E-04 -.276E-02
0.214E+02 -.807E+02 -.246E+04 -.211E+02 0.815E+02 0.246E+04 -.313E+00 -.837E+00 0.211E+01 0.283E-03 0.309E-03 -.244E-02
0.111E+02 -.236E+02 -.262E+04 -.111E+02 0.237E+02 0.262E+04 0.647E-01 -.678E-01 0.845E+00 0.351E-04 0.526E-03 -.269E-02
0.505E+02 -.285E+02 -.257E+04 -.509E+02 0.288E+02 0.257E+04 0.368E+00 -.231E+00 0.117E+01 0.577E-03 0.755E-03 -.234E-02
0.814E+01 0.701E+01 -.264E+04 -.816E+01 -.699E+01 0.264E+04 0.196E-01 -.131E-01 0.936E+00 0.840E-03 0.569E-03 -.238E-02
0.116E+02 0.183E+02 -.264E+04 -.116E+02 -.184E+02 0.264E+04 0.502E-01 0.119E+00 0.928E+00 -.347E-03 -.335E-03 -.179E-02
-.820E+00 0.118E+02 -.262E+04 0.733E+00 -.119E+02 0.262E+04 0.829E-01 0.205E-01 0.957E+00 -.621E-03 -.135E-03 -.203E-02
-.261E+02 0.195E+02 -.263E+04 0.261E+02 -.196E+02 0.263E+04 0.515E-02 0.593E-01 0.901E+00 -.117E-02 -.463E-03 -.254E-02
-.769E+02 0.230E+02 -.252E+04 0.771E+02 -.231E+02 0.252E+04 -.290E+00 0.154E+00 0.772E+00 -.849E-03 -.580E-03 -.255E-02
-.123E+02 -.218E+02 -.263E+04 0.124E+02 0.218E+02 0.263E+04 -.463E-01 -.577E-01 0.913E+00 -.541E-04 -.258E-03 -.189E-02
-.427E+02 -.830E+02 -.247E+04 0.430E+02 0.834E+02 0.247E+04 -.359E+00 -.222E+00 0.422E+00 -.488E-03 -.569E-03 -.241E-02
-.648E+01 -.496E+02 -.262E+04 0.653E+01 0.497E+02 0.262E+04 -.493E-01 -.137E+00 0.893E+00 -.817E-03 -.314E-03 -.220E-02
-.350E+02 -.295E+02 -.261E+04 0.350E+02 0.295E+02 0.261E+04 -.352E-01 -.449E-01 0.922E+00 -.383E-03 -.797E-04 -.216E-02
-.264E+02 0.517E+02 -.260E+03 0.260E+02 -.504E+02 0.260E+03 -.882E+00 0.221E+01 0.491E+00 -.602E-05 -.285E-04 0.713E-04
-.453E+02 -.542E+02 -.248E+03 0.502E+02 0.602E+02 0.239E+03 -.371E+01 -.439E+01 0.684E+01 -.147E-04 -.234E-04 0.612E-04
-.354E+02 0.324E+02 -.312E+03 0.424E+02 -.356E+02 0.314E+03 -.696E+01 0.343E+01 -.248E+01 0.335E-04 -.883E-06 0.106E-03
0.191E+02 -.937E+02 -.328E+03 -.192E+02 0.102E+03 0.330E+03 0.141E+00 -.802E+01 -.235E+01 0.186E-04 0.264E-04 0.104E-03
-.375E+02 -.100E+03 -.172E+04 0.164E+02 0.956E+02 0.174E+04 0.209E+02 0.593E+00 -.259E+02 -.252E-04 -.954E-04 0.420E-03
0.168E+03 -.110E+01 -.182E+04 -.201E+03 -.217E+02 0.180E+04 0.326E+02 0.227E+02 0.191E+02 0.175E-03 0.933E-04 0.578E-03
-.229E+03 0.220E+03 -.161E+04 0.257E+03 -.241E+03 0.160E+04 -.299E+02 0.209E+02 0.127E+02 -.375E-04 -.736E-04 0.630E-03
0.254E+03 -.539E+02 -.162E+04 -.303E+03 0.689E+02 0.162E+04 0.473E+02 -.159E+02 0.388E+01 -.613E-04 -.123E-04 0.911E-03
-.124E+03 -.183E+02 -.172E+04 0.128E+03 0.241E+02 0.173E+04 0.534E+00 -.625E+01 -.131E+02 -.550E-04 -.330E-04 0.103E-02
-----------------------------------------------------------------------------------------------
-.600E+02 -.156E+02 0.463E+00 0.597E-12 0.711E-13 0.134E-10 0.600E+02 0.156E+02 -.131E+00 -.663E-05 -.171E-03 -.328E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00188 6.36651 0.01997 0.003074 -0.003189 -0.004336
9.61854 8.76682 0.01520 0.003507 -0.002844 0.006193
8.23276 6.36719 0.02026 -0.001561 -0.003366 -0.021634
6.84464 8.76742 0.02605 -0.000523 -0.001963 -0.009498
12.38685 3.96486 0.02122 0.005442 -0.001083 -0.005431
11.00401 1.56253 0.03025 0.000210 -0.001493 -0.000536
9.61823 3.96475 0.02306 -0.000531 -0.003261 -0.014317
2.68929 1.56524 0.02149 -0.000852 0.001853 0.005319
15.15972 8.76667 0.03019 0.003510 -0.002372 -0.002220
13.77171 6.36775 0.01660 0.003892 -0.001966 -0.004599
12.38717 8.76600 0.02192 0.003406 -0.001361 0.004748
5.45873 6.36701 0.01629 0.002153 -0.004934 -0.010065
8.23096 1.56218 0.02646 0.001201 0.001907 -0.002043
6.84702 3.96353 0.02018 -0.002587 0.000261 -0.007392
5.45992 1.56336 0.02635 0.002068 -0.000767 -0.004869
4.07325 3.96387 0.01783 0.003295 0.001490 -0.013304
12.38787 7.16163 2.31773 0.003427 -0.002591 -0.003853
11.00437 4.75809 2.31763 -0.001847 -0.001238 -0.014642
9.61915 7.16454 2.31409 -0.002108 -0.003104 -0.010505
13.77370 4.76049 2.30772 0.007373 0.001306 0.003497
11.00404 9.56091 2.32293 0.000235 0.000181 0.001394
4.07878 2.36227 2.32202 -0.002579 0.002220 -0.016386
8.23562 9.56634 2.31432 -0.004521 -0.005513 0.002414
12.39401 2.35796 2.32201 0.000207 0.009414 0.002907
8.23301 4.76002 2.31124 -0.004441 0.005128 -0.013579
6.84372 7.16175 2.31199 0.004511 -0.000432 -0.005092
5.45939 4.75865 2.30662 -0.000010 0.008275 -0.000917
15.15994 7.15965 2.31570 0.003367 -0.001170 -0.002824
9.61954 2.35566 2.32091 -0.001886 0.006042 -0.003069
13.77307 9.56093 2.32625 0.006327 0.000379 -0.004788
6.84608 2.35938 2.32226 0.001011 0.000587 -0.009502
16.54738 9.55637 2.33329 0.002152 -0.002131 -0.003016
5.46284 3.15396 4.57706 -0.013703 -0.002784 -0.034502
4.06897 5.55324 4.55328 0.008066 0.005639 0.001434
2.68498 3.15295 4.57524 0.011907 0.006565 0.006998
12.38459 5.55120 4.56972 0.002518 0.003378 -0.013514
6.84584 0.75619 4.58732 0.004665 0.005985 -0.010438
11.00243 7.95749 4.58160 0.003165 0.005621 -0.015917
4.07379 0.75962 4.58311 0.000063 -0.002231 -0.010702
13.77446 7.96289 4.57653 -0.001777 -0.005050 -0.005317
9.62364 5.55399 4.56464 -0.005024 -0.000593 -0.015176
8.24210 3.15079 4.56894 -0.017732 0.013990 0.005138
6.84722 5.55762 4.55265 -0.000956 -0.013760 0.001901
11.00794 3.14477 4.57793 -0.010507 0.018782 -0.008109
8.23103 7.97414 4.56067 0.005891 -0.011878 -0.009250
1.30145 0.75628 4.58729 0.000806 -0.001100 -0.016778
5.45975 7.95421 4.58742 0.000819 -0.003111 -0.015261
9.61968 0.75276 4.59048 -0.006452 0.005517 -0.010918
6.84705 3.93993 6.83799 -0.012717 0.009908 -0.023489
5.45463 1.54276 6.88714 0.015219 0.022554 -0.014370
4.04994 3.94400 6.84607 0.043818 0.000439 -0.018606
8.23187 1.54703 6.88711 0.000051 0.023509 -0.000004
5.45687 6.35405 6.84240 0.005483 -0.002500 -0.039027
15.15461 8.75494 6.89211 0.003304 -0.000078 -0.008969
13.75559 6.36043 6.84219 -0.000428 0.003810 0.000580
12.38541 8.75520 6.88742 0.000553 0.010628 -0.012370
2.68029 1.54647 6.88720 0.006212 0.002584 -0.017360
12.38025 3.95042 6.87900 -0.004673 0.005102 -0.018066
11.00040 1.54857 6.89397 -0.005272 0.008713 -0.025862
9.62985 3.94842 6.86664 -0.020203 -0.015301 -0.045501
9.61800 8.75980 6.88214 -0.005347 -0.010201 -0.020106
8.24844 6.37697 6.81874 -0.016511 0.076469 -0.211416
6.84726 8.75943 6.88607 -0.001624 -0.013026 -0.020652
11.00369 6.35623 6.88018 -0.014790 -0.008977 -0.034873
8.27697 3.76257 9.43786 -1.187388 3.265895 0.450318
8.13630 5.39773 8.74127 1.227377 1.602059 -1.882757
5.54816 4.84639 9.55739 0.102422 0.228322 0.031233
4.71003 6.16547 9.53356 -0.002224 0.143835 0.143051
7.74774 4.93685 9.46201 -0.261104 -3.591144 0.408282
4.70054 5.23612 9.25008 -0.140949 -0.173971 -0.097344
8.68659 3.40839 10.83514 -2.100229 -0.266267 1.595990
6.34283 4.67798 11.44589 -1.376457 -0.906220 -0.112728
7.71060 4.30974 11.63426 3.726804 -0.435375 0.286403
-----------------------------------------------------------------------------------
total drift: -0.000405 0.000235 0.004638
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.8559600690 eV
energy without entropy= -452.8539692365 energy(sigma->0) = -452.85529646
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.791
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 0.376 0.214 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 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 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.197 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 7.836
40 0.365 0.273 7.198 7.836
41 0.366 0.273 7.198 7.838
42 0.366 0.274 7.198 7.837
43 0.366 0.274 7.198 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.201 7.840
46 0.365 0.273 7.198 7.837
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.198 7.836
49 0.369 0.214 7.216 7.800
50 0.375 0.213 7.205 7.793
51 0.366 0.212 7.210 7.788
52 0.375 0.215 7.203 7.793
53 0.365 0.215 7.210 7.790
54 0.375 0.213 7.206 7.794
55 0.376 0.215 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 7.204 7.794
59 0.375 0.214 7.202 7.792
60 0.376 0.216 7.210 7.802
61 0.376 0.216 7.201 7.794
62 0.382 0.224 7.221 7.828
63 0.375 0.214 7.205 7.793
64 0.375 0.215 7.203 7.794
65 0.843 0.424 0.198 1.465
66 1.245 0.782 0.391 2.418
67 1.156 0.647 0.350 2.153
68 1.182 0.635 0.355 2.172
69 0.151 0.632 0.000 0.783
70 0.147 0.640 0.000 0.787
71 0.156 0.616 0.000 0.773
72 0.156 0.625 0.000 0.781
73 0.530 0.674 0.102 1.307
--------------------------------------------------
tot 29.25 21.29 462.26 512.80
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): 6066.092
User time (sec): 4825.020
System time (sec): 1241.072
Elapsed time (sec): 6069.797
Maximum memory used (kb): 213672.
Average memory used (kb): N/A
Minor page faults: 131984
Major page faults: 0
Voluntary context switches: 3438