iterations/neb1_max2_image02_iter38_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 2024.09.30 16:02:30
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- 10 2.77 3 2.77 11 2.77 2 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 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 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 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 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 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 10 2.77 2 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 0.000- 9 2.77 4 2.77 16 2.77 10 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 15 2.77 13 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 31 2.80 22 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 17 2.77 29 2.77 25 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 38 2.77 23 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 27 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 38 2.77 19 2.77 30 2.77 39 2.77 23 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.76 31 2.77 39 2.77 20 2.77 23 2.77 21 2.77
24 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 2.77 46 2.78
26 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.77 20 2.77 46 2.77 18 2.77 22 2.77 29 2.78
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 27 2.77 42 2.77 18 2.77 26 2.77 29 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 47 2.78
23 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 28 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 2.76 20 2.77 32 2.77 40 2.77 17 2.77 26 2.77 27 2.77 30 2.77
47 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 30 2.77 31 2.77 32 2.77 18 2.77 25 2.77 24 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 17 2.77 48 2.77 31 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 25 2.77 27 2.77 30 2.77 21 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.76 37 2.77 43 2.77 39 2.77 42 2.77 34 2.78
35 2.78 27 2.78 51 2.79 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.78 47 2.78 40 2.78
43 2.78 53 2.78 51 2.80 55 2.80
35 0.078 0.329 0.158- 24 2.76 22 2.76 39 2.77 44 2.77 51 2.77 46 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78
55 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 42 2.77 38 2.77 21 2.77 39 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 37 2.77 40 2.77 41 2.77 45 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 21 2.77 22 2.77 33 2.77 37 2.77 46 2.77 38 2.77
23 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.157- 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 0.579 0.157- 18 2.75 62 2.75 36 2.76 19 2.76 25 2.76 38 2.77 42 2.77 43 2.78
44 2.78 60 2.79 45 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 37 2.77 33 2.77 44 2.77 25 2.77 41 2.77
43 2.78 49 2.78 60 2.79 52 2.82
43 0.328 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 47 2.77 41 2.78 42 2.78 62 2.78
34 2.78 45 2.79 53 2.79 49 2.80
44 0.829 0.328 0.157- 24 2.76 46 2.76 29 2.76 48 2.77 35 2.77 60 2.77 36 2.77 42 2.77
18 2.77 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 62 2.74 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 47 2.77 38 2.77
43 2.79 41 2.80 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 24 2.77 39 2.77 47 2.77
23 2.78 57 2.80 63 2.80 59 2.80
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 43 2.77 46 2.77 28 2.77
26 2.78 34 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 32 2.77 44 2.77 40 2.77 42 2.77 47 2.77 46 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.411 0.235- 66 2.73 33 2.76 52 2.77 50 2.77 42 2.78 53 2.79 51 2.79 60 2.80
43 2.80 62 2.83
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.77 52 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.160 0.411 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.79 49 2.79 33 2.79 53 2.79
34 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 34 2.78 55 2.79 49 2.79 43 2.79 51 2.79
62 2.80
54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.909 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.77 40 2.78 36 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 54 2.77 64 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 61 2.76 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.411 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 66 2.78 52 2.78 42 2.79 41 2.79
49 2.80 62 2.81
61 0.411 0.913 0.237- 62 2.73 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.13 61 2.73 45 2.74 64 2.75 41 2.75 63 2.75 43 2.78 53 2.80
60 2.81 49 2.83
63 0.161 0.912 0.237- 62 2.75 57 2.76 59 2.77 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.81
65 0.531 0.419 0.322- 69 0.97 66 1.56
66 0.455 0.566 0.299- 69 0.99 65 1.56 62 2.13 49 2.73 60 2.78
67 0.248 0.508 0.329- 70 0.98 68 1.55
68 0.103 0.640 0.328- 70 0.97 67 1.55
69 0.438 0.497 0.316- 65 0.97 66 0.99
70 0.151 0.542 0.320- 68 0.97 67 0.98
71 0.600 0.352 0.382-
72 0.344 0.481 0.395-
73 0.482 0.436 0.413-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660911830 0.663022270 0.000615820
0.411092620 0.913015180 0.000515910
0.411012990 0.663097640 0.000515910
0.160823780 0.913084580 0.000776380
0.910964630 0.412874900 0.000650820
0.911233900 0.162677660 0.001006060
0.661144430 0.412837030 0.000650780
0.161066680 0.163089650 0.000768840
0.910936510 0.912999840 0.000949670
0.910653340 0.663155480 0.000517600
0.660926760 0.912889870 0.000753960
0.160855770 0.663075920 0.000445820
0.661121210 0.162658940 0.000861600
0.411168230 0.412777920 0.000549300
0.411107250 0.162784630 0.000893320
0.161015860 0.412846390 0.000534330
0.744519200 0.745845680 0.079734950
0.744860550 0.495603480 0.079586020
0.494615670 0.746164770 0.079511390
0.994619610 0.495848830 0.079437850
0.494690840 0.995846470 0.079915920
0.244952530 0.246272630 0.079965960
0.244595370 0.996454310 0.079574470
0.995077740 0.245852060 0.079933350
0.494662690 0.495788570 0.079351030
0.244443510 0.745893260 0.079422570
0.244626640 0.495746970 0.079306170
0.994566840 0.745688870 0.079611970
0.744834120 0.245538750 0.079809840
0.744483820 0.995801050 0.080009060
0.494623850 0.245903580 0.079843360
0.994829900 0.995471690 0.080195220
0.328672640 0.328775980 0.157619310
0.077814630 0.578569980 0.156700920
0.078273100 0.328606040 0.157575370
0.828053630 0.578295030 0.157191030
0.578109550 0.078861990 0.157832170
0.577995330 0.829024170 0.157564070
0.327914950 0.079255100 0.157683820
0.827794860 0.829406730 0.157458800
0.578870750 0.578580080 0.156785780
0.578838240 0.328362480 0.157103380
0.328259630 0.578835060 0.156435640
0.829208200 0.327722820 0.157321390
0.327001730 0.830977880 0.156644270
0.078005010 0.078999220 0.157777890
0.078122670 0.828828350 0.157577400
0.828287630 0.078691350 0.157880090
0.411674650 0.411082500 0.235297380
0.411723010 0.160836190 0.237019220
0.159943910 0.411444660 0.235768560
0.661943680 0.161404710 0.236908290
0.160745420 0.662848590 0.234960060
0.911014180 0.912053360 0.237115650
0.909473130 0.662729630 0.235544380
0.661147280 0.912168590 0.236986450
0.161338050 0.161320920 0.236969050
0.911044410 0.411730990 0.236650010
0.911591680 0.161500260 0.237090800
0.663788480 0.411263130 0.235491620
0.411334810 0.912582880 0.236727990
0.411568080 0.666088990 0.233669730
0.161394070 0.912481660 0.236824660
0.661515110 0.662127090 0.236586930
0.530953550 0.418824960 0.321876800
0.455329370 0.565578300 0.299120610
0.248239110 0.507915760 0.328503170
0.102707840 0.640432490 0.327873710
0.438463470 0.497041840 0.315521570
0.151135820 0.542043240 0.319746530
0.599874120 0.351648600 0.382427750
0.344384290 0.481247850 0.395126650
0.481575430 0.435521150 0.412607270
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66091183 0.66302227 0.00061582
0.41109262 0.91301518 0.00051591
0.41101299 0.66309764 0.00051591
0.16082378 0.91308458 0.00077638
0.91096463 0.41287490 0.00065082
0.91123390 0.16267766 0.00100606
0.66114443 0.41283703 0.00065078
0.16106668 0.16308965 0.00076884
0.91093651 0.91299984 0.00094967
0.91065334 0.66315548 0.00051760
0.66092676 0.91288987 0.00075396
0.16085577 0.66307592 0.00044582
0.66112121 0.16265894 0.00086160
0.41116823 0.41277792 0.00054930
0.41110725 0.16278463 0.00089332
0.16101586 0.41284639 0.00053433
0.74451920 0.74584568 0.07973495
0.74486055 0.49560348 0.07958602
0.49461567 0.74616477 0.07951139
0.99461961 0.49584883 0.07943785
0.49469084 0.99584647 0.07991592
0.24495253 0.24627263 0.07996596
0.24459537 0.99645431 0.07957447
0.99507774 0.24585206 0.07993335
0.49466269 0.49578857 0.07935103
0.24444351 0.74589326 0.07942257
0.24462664 0.49574697 0.07930617
0.99456684 0.74568887 0.07961197
0.74483412 0.24553875 0.07980984
0.74448382 0.99580105 0.08000906
0.49462385 0.24590358 0.07984336
0.99482990 0.99547169 0.08019522
0.32867264 0.32877598 0.15761931
0.07781463 0.57856998 0.15670092
0.07827310 0.32860604 0.15757537
0.82805363 0.57829503 0.15719103
0.57810955 0.07886199 0.15783217
0.57799533 0.82902417 0.15756407
0.32791495 0.07925510 0.15768382
0.82779486 0.82940673 0.15745880
0.57887075 0.57858008 0.15678578
0.57883824 0.32836248 0.15710338
0.32825963 0.57883506 0.15643564
0.82920820 0.32772282 0.15732139
0.32700173 0.83097788 0.15664427
0.07800501 0.07899922 0.15777789
0.07812267 0.82882835 0.15757740
0.82828763 0.07869135 0.15788009
0.41167465 0.41108250 0.23529738
0.41172301 0.16083619 0.23701922
0.15994391 0.41144466 0.23576856
0.66194368 0.16140471 0.23690829
0.16074542 0.66284859 0.23496006
0.91101418 0.91205336 0.23711565
0.90947313 0.66272963 0.23554438
0.66114728 0.91216859 0.23698645
0.16133805 0.16132092 0.23696905
0.91104441 0.41173099 0.23665001
0.91159168 0.16150026 0.23709080
0.66378848 0.41126313 0.23549162
0.41133481 0.91258288 0.23672799
0.41156808 0.66608899 0.23366973
0.16139407 0.91248166 0.23682466
0.66151511 0.66212709 0.23658693
0.53095355 0.41882496 0.32187680
0.45532937 0.56557830 0.29912061
0.24823911 0.50791576 0.32850317
0.10270784 0.64043249 0.32787371
0.43846347 0.49704184 0.31552157
0.15113582 0.54204324 0.31974653
0.59987412 0.35164860 0.38242775
0.34438429 0.48124785 0.39512665
0.48157543 0.43552115 0.41260727
position of ions in cartesian coordinates (Angst):
11.00289307 6.36603249 0.01789106
9.61899570 8.76634852 0.01498843
8.23270765 6.36675615 0.01498843
6.84467504 8.76701487 0.02255571
12.38852398 3.96423340 0.01890789
11.00455365 1.56195548 0.02922847
9.61858270 3.96386979 0.01890673
2.68980922 1.56591122 0.02233666
15.16062943 8.76620123 0.02759020
13.77249043 6.36731151 0.01503753
12.38818695 8.76514535 0.02190436
5.45911939 6.36654761 0.01295215
8.23147572 1.56177574 0.02503156
6.84679412 3.96330224 0.01595849
5.46029293 1.56298256 0.02595310
4.07375960 3.96395966 0.01552358
12.38896691 7.16126448 2.31649260
11.00554649 4.75855487 2.31216583
9.62008055 7.16432823 2.30999765
13.77596007 4.76091061 2.30786113
11.00501178 9.56165617 2.32175022
4.08096381 2.36459563 2.32320400
8.23559807 9.56749237 2.31183027
12.39519491 2.36055751 2.32225660
8.23265410 4.76033202 2.30533880
6.84494195 7.16172132 2.30741721
5.46029904 4.75993260 2.30403551
15.16035059 7.15975886 2.31291974
9.61903232 2.35754926 2.31866834
13.77418956 9.56122007 2.32445616
6.84699873 2.36105218 2.31964218
16.54792550 9.55805771 2.32986456
5.46651335 3.15675455 4.57922110
4.06999627 5.55516075 4.55253966
2.68941686 3.15512287 4.57794454
12.38629618 5.55252080 4.56677854
6.84660968 0.75719627 4.58540520
11.00382930 7.95990578 4.57761625
4.07490658 0.76097073 4.58109528
13.77545219 7.96357894 4.57455790
9.62521090 5.55525772 4.55500505
8.23778190 3.15278432 4.56423209
6.84812417 5.55770592 4.54483264
11.01006246 3.14664260 4.57056581
8.23191888 7.97866440 4.55089384
1.30276184 0.75851389 4.58382824
5.46070605 7.95802561 4.57800352
9.61936288 0.75555786 4.58679739
6.84301027 3.94702360 6.83595638
5.45631872 1.54427454 6.88597999
4.05410458 3.95050090 6.84964530
8.23364160 1.54973320 6.88275720
5.45663576 6.36436489 6.82615642
15.15624379 8.75711357 6.88878151
13.75704488 6.36322269 6.84313233
12.38663345 8.75821996 6.88502794
2.68301301 1.54892869 6.88452243
12.38306728 3.95325010 6.87525355
11.00199346 1.55065063 6.88805956
9.63917218 3.94875793 6.84159952
9.61928440 8.76219778 6.87751905
8.25544428 6.39547771 6.78866923
6.84765553 8.76122591 6.88032755
11.00461918 6.35743738 6.87342092
8.20836334 4.02136312 9.35129735
8.18344538 5.43042066 8.69017515
5.56780720 4.87677168 9.54380938
4.68891646 6.14913589 9.52552205
7.61652646 4.77236534 9.16666259
4.68041677 5.20444792 9.28940787
8.60009000 3.37636685 11.11044848
6.48592690 4.62071877 11.47938216
7.75346758 4.18167219 11.98723633
--------------------------------------------------------------------------------------------------------
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 4624 (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) : 0.4225516E+04 (-0.2538497E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14414.279452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004052 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634440
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403459.80046963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79906449
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00162526
eigenvalues EBANDS = 2466.25709974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.51649424 eV
energy without entropy = 4225.51486899 energy(sigma->0) = 4225.51595249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4329821E+04 (-0.3928722E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14414.279452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004052 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634440
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403459.80046963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79906449
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00298191
eigenvalues EBANDS = -1863.56541328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.30466213 eV
energy without entropy = -104.30764403 energy(sigma->0) = -104.30565610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3230323E+03 (-0.3018545E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14414.279452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004052 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634440
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403459.80046963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79906449
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00964486
eigenvalues EBANDS = -2186.60440058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.33698647 eV
energy without entropy = -427.34663133 energy(sigma->0) = -427.34020142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10760
total energy-change (2. order) :-0.8447922E+01 (-0.8352974E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14414.279452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004052 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634440
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403459.80046963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79906449
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01108149
eigenvalues EBANDS = -2195.05375959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.78490885 eV
energy without entropy = -435.79599035 energy(sigma->0) = -435.78860268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.2874180E+00 (-0.2866693E+00)
number of electron 674.0000008 magnetization 69.8733235
augmentation part 188.3542827 magnetization 53.6144306
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14414.279452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99761E+01 rms(broyden)= 0.99757E+01
rms(prec ) = 0.10052E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634440
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403459.80046963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79906449
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01117061
eigenvalues EBANDS = -2195.34126667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.07232681 eV
energy without entropy = -436.08349742 energy(sigma->0) = -436.07605035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9714
total energy-change (2. order) : 0.4704686E+02 (-0.1120961E+02)
number of electron 674.0000009 magnetization 67.2100063
augmentation part 199.3561102 magnetization 50.3960401
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.811042 electrons x Angstroem
Tr[quadrupol] -14401.577003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019244 eV
added-field ion interaction 9.266765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73589E+01 rms(broyden)= 0.73583E+01
rms(prec ) = 0.79058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8908
0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.89981362
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -402630.73417627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38017758
PAW double counting = 52096.91698591 -50388.92763045
entropy T*S EENTRO = 0.01054049
eigenvalues EBANDS = -2901.32208651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02546935 eV
energy without entropy = -389.03600984 energy(sigma->0) = -389.02898284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11364
total energy-change (2. order) :-0.4257178E+03 (-0.4552680E+02)
number of electron 674.0000007 magnetization 65.7012368
augmentation part 181.1589639 magnetization 46.7094110
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.550022 electrons x Angstroem
Tr[quadrupol] -14407.149594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.255146 eV
added-field ion interaction -348.439330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15059E+02 rms(broyden)= 0.15059E+02
rms(prec ) = 0.20389E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5959
1.0466 0.1452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1003.95781674
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403417.96263376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.51737398
PAW double counting = 55962.04276249 -54286.28735082
entropy T*S EENTRO = 0.00163090
eigenvalues EBANDS = -2140.76378855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -814.74328273 eV
energy without entropy = -814.74491363 energy(sigma->0) = -814.74382636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10036
total energy-change (2. order) : 0.3162745E+03 (-0.1167277E+02)
number of electron 674.0000009 magnetization 62.8396946
augmentation part 195.7822581 magnetization 50.7201671
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.368434 electrons x Angstroem
Tr[quadrupol] -14415.448999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.164108 eV
added-field ion interaction 104.793132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91808E+01 rms(broyden)= 0.91805E+01
rms(prec ) = 0.10303E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6219
1.3843 0.3220 0.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1458.28131619
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403148.69118974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.48513590
PAW double counting = 57908.68053258 -56257.44032434
entropy T*S EENTRO = -0.00751141
eigenvalues EBANDS = -2523.52769349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.46882803 eV
energy without entropy = -498.46131662 energy(sigma->0) = -498.46632423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10162
total energy-change (2. order) : 0.7586722E+02 (-0.6598692E+01)
number of electron 674.0000009 magnetization 60.2095016
augmentation part 200.4655346 magnetization 49.9731476
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.330087 electrons x Angstroem
Tr[quadrupol] -14392.702122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003188 eV
added-field ion interaction -11.650359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58936E+01 rms(broyden)= 0.58935E+01
rms(prec ) = 0.78769E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7116
1.6814 0.6755 0.3697 0.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.99874551
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -402517.90570675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.04104575
PAW double counting = 60744.61710708 -59123.79802928
entropy T*S EENTRO = -0.00816245
eigenvalues EBANDS = -2936.29751572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.60160959 eV
energy without entropy = -422.59344714 energy(sigma->0) = -422.59888877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10344
total energy-change (2. order) : 0.2333012E+02 (-0.4171415E+01)
number of electron 674.0000009 magnetization 58.3036043
augmentation part 199.4176955 magnetization 44.1108213
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.934452 electrons x Angstroem
Tr[quadrupol] -14425.607435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.251920 eV
added-field ion interaction -103.571042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45156E+01 rms(broyden)= 0.45151E+01
rms(prec ) = 0.66597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6998
1.7953 0.6216 0.6216 0.3371 0.1237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1249.82933065
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403322.47036303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68843259
PAW double counting = 61244.80637321 -59616.52998521
entropy T*S EENTRO = -0.00717888
eigenvalues EBANDS = -2026.33900547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.27148986 eV
energy without entropy = -399.26431098 energy(sigma->0) = -399.26909690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) : 0.1174036E+02 (-0.2592134E+01)
number of electron 674.0000009 magnetization 56.7273420
augmentation part 199.3220777 magnetization 40.1534531
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.295391 electrons x Angstroem
Tr[quadrupol] -14439.950815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049092 eV
added-field ion interaction -57.315569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45420E+01 rms(broyden)= 0.45418E+01
rms(prec ) = 0.56753E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6680
2.0771 0.6703 0.4566 0.4566 0.1248 0.2225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.28763144
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403576.39319822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.93161864
PAW double counting = 61729.52664146 -60102.61749121
entropy T*S EENTRO = -0.01513656
eigenvalues EBANDS = -1809.00209723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.53112539 eV
energy without entropy = -387.51598882 energy(sigma->0) = -387.52607987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10006
total energy-change (2. order) : 0.1435134E+02 (-0.7916211E+00)
number of electron 674.0000009 magnetization 55.6129451
augmentation part 200.4136840 magnetization 38.9518025
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.584311 electrons x Angstroem
Tr[quadrupol] -14432.456624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009988 eV
added-field ion interaction -25.853259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30247E+01 rms(broyden)= 0.30240E+01
rms(prec ) = 0.38605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6398
2.0744 0.5640 0.5640 0.4386 0.4386 0.1242 0.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.78904467
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403384.83536177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.66378075
PAW double counting = 62380.97814920 -60762.55554615
entropy T*S EENTRO = -0.00035663
eigenvalues EBANDS = -2007.97040570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.17978934 eV
energy without entropy = -373.17943271 energy(sigma->0) = -373.17967046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10167
total energy-change (2. order) :-0.2313117E+00 (-0.3699576E+00)
number of electron 674.0000009 magnetization 54.8901024
augmentation part 200.8808609 magnetization 38.9808468
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.127132 electrons x Angstroem
Tr[quadrupol] -14425.294009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000473 eV
added-field ion interaction -3.728481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22767E+01 rms(broyden)= 0.22766E+01
rms(prec ) = 0.29032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6104
2.0803 0.5130 0.5130 0.4948 0.4948 0.1244 0.4232 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.92333862
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403221.16132116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.76838007
PAW double counting = 62332.55612969 -60715.01742463
entropy T*S EENTRO = -0.00472067
eigenvalues EBANDS = -2190.22638926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.41110105 eV
energy without entropy = -373.40638038 energy(sigma->0) = -373.40952750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10144
total energy-change (2. order) : 0.8481447E+00 (-0.1506539E+00)
number of electron 674.0000009 magnetization 53.3382931
augmentation part 200.9746744 magnetization 37.7262074
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.007586 electrons x Angstroem
Tr[quadrupol] -14421.602096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.290363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15451E+01 rms(broyden)= 0.15450E+01
rms(prec ) = 0.18269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6297
2.0925 0.7388 0.7388 0.5202 0.5202 0.4772 0.1243 0.2550 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.36192766
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403140.67023165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.25619252
PAW double counting = 62326.57920549 -60709.20810546
entropy T*S EENTRO = -0.01793285
eigenvalues EBANDS = -2271.61491829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.56295631 eV
energy without entropy = -372.54502346 energy(sigma->0) = -372.55697870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10444
total energy-change (2. order) :-0.4008679E+01 (-0.1480158E+00)
number of electron 674.0000009 magnetization 51.6573733
augmentation part 201.1481513 magnetization 36.0896041
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.232855 electrons x Angstroem
Tr[quadrupol] -14414.923364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001586 eV
added-field ion interaction 6.829081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12041E+01 rms(broyden)= 0.12040E+01
rms(prec ) = 0.12696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6340
2.0852 0.9358 0.9358 0.5461 0.5461 0.1243 0.3701 0.3372 0.2468 0.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.47978725
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403008.74406473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.51873112
PAW double counting = 62336.87887670 -60719.64603510
entropy T*S EENTRO = -0.00830496
eigenvalues EBANDS = -2410.80153173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.57163516 eV
energy without entropy = -376.56333020 energy(sigma->0) = -376.56886684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10407
total energy-change (2. order) :-0.4907266E+01 (-0.1184749E+00)
number of electron 674.0000009 magnetization 48.6257832
augmentation part 201.1657688 magnetization 33.3010344
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.395646 electrons x Angstroem
Tr[quadrupol] -14412.012112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004580 eV
added-field ion interaction 21.047061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12379E+01 rms(broyden)= 0.12379E+01
rms(prec ) = 0.14394E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6664
2.0164 1.1795 1.1795 0.6189 0.6189 0.3962 0.3962 0.1243 0.3434 0.2663
0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.69477391
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -402949.64946454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.50742719
PAW double counting = 62320.61532889 -60702.46019102
entropy T*S EENTRO = -0.00671011
eigenvalues EBANDS = -2486.93097147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.47890089 eV
energy without entropy = -381.47219077 energy(sigma->0) = -381.47666418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11481
total energy-change (2. order) :-0.6582599E+01 (-0.2529450E+00)
number of electron 674.0000009 magnetization 46.0865349
augmentation part 200.7638250 magnetization 31.5344637
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.545561 electrons x Angstroem
Tr[quadrupol] -14411.439085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008708 eV
added-field ion interaction 37.160821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10707E+01 rms(broyden)= 0.10706E+01
rms(prec ) = 0.11893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6839
1.8162 1.8162 0.9963 0.6572 0.6572 0.6766 0.3849 0.3849 0.1243 0.2690
0.2353 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.80440584
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -402950.17006692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.77241045
PAW double counting = 62265.52014676 -60644.69512136
entropy T*S EENTRO = -0.00365515
eigenvalues EBANDS = -2508.04052582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.06149992 eV
energy without entropy = -388.05784477 energy(sigma->0) = -388.06028154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10822
total energy-change (2. order) :-0.3545220E+01 (-0.1228160E+00)
number of electron 674.0000009 magnetization 44.5058071
augmentation part 200.5749148 magnetization 30.4372471
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.668811 electrons x Angstroem
Tr[quadrupol] -14410.986076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013086 eV
added-field ion interaction 45.555967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73604E+00 rms(broyden)= 0.73602E+00
rms(prec ) = 0.78762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6843
1.9848 1.9848 0.8172 0.8172 0.6641 0.6641 0.4101 0.4101 0.1243 0.3355
0.2484 0.2484 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.19517367
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -402950.33150266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.45703377
PAW double counting = 62244.50726044 -60622.49109421
entropy T*S EENTRO = -0.00935076
eigenvalues EBANDS = -2518.68514641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.60671988 eV
energy without entropy = -391.59736911 energy(sigma->0) = -391.60360296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10250
total energy-change (2. order) :-0.2484358E+01 (-0.3579072E-01)
number of electron 674.0000009 magnetization 42.3586914
augmentation part 200.5567025 magnetization 28.7797195
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.691631 electrons x Angstroem
Tr[quadrupol] -14410.474944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013995 eV
added-field ion interaction 47.110356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68750E+00 rms(broyden)= 0.68750E+00
rms(prec ) = 0.76224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
2.1072 2.1072 0.7087 0.7087 0.6754 0.6754 0.6320 0.4720 0.4720 0.1243
0.3148 0.2639 0.2292 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.74865401
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -402942.04876751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.53752472
PAW double counting = 62245.03295571 -60623.06044768
entropy T*S EENTRO = -0.01339651
eigenvalues EBANDS = -2529.03850715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.09107813 eV
energy without entropy = -394.07768162 energy(sigma->0) = -394.08661263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11071
total energy-change (2. order) :-0.2810651E+01 (-0.5215425E-01)
number of electron 674.0000009 magnetization 39.2329822
augmentation part 200.5413420 magnetization 26.4586629
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.674968 electrons x Angstroem
Tr[quadrupol] -14410.355162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013328 eV
added-field ion interaction 45.975334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68804E+00 rms(broyden)= 0.68803E+00
rms(prec ) = 0.77692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7142
2.2472 2.2472 0.9690 0.9690 0.6425 0.6425 0.7200 0.4129 0.4129 0.3946
0.1243 0.2713 0.1874 0.2457 0.2260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.61429779
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -402942.44728448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.41931242
PAW double counting = 62223.31830817 -60601.23847176
entropy T*S EENTRO = -0.01503729
eigenvalues EBANDS = -2528.30375991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.90172877 eV
energy without entropy = -396.88669148 energy(sigma->0) = -396.89671634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11870
total energy-change (2. order) :-0.3197587E+01 (-0.9144369E-01)
number of electron 674.0000009 magnetization 34.5645089
augmentation part 200.5014916 magnetization 22.9233323
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.635821 electrons x Angstroem
Tr[quadrupol] -14410.682357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011827 eV
added-field ion interaction 39.514708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60439E+00 rms(broyden)= 0.60438E+00
rms(prec ) = 0.66559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7578
2.5004 2.5004 1.1945 1.1945 0.6438 0.6438 0.6571 0.6571 0.4028 0.4028
0.1243 0.3140 0.2572 0.2386 0.1876 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.15517393
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -402956.74573834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.02209809
PAW double counting = 62171.24022115 -60548.71584172
entropy T*S EENTRO = -0.02009725
eigenvalues EBANDS = -2508.78603793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.09931578 eV
energy without entropy = -400.07921853 energy(sigma->0) = -400.09261669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12632
total energy-change (2. order) :-0.3815557E+01 (-0.1613669E+00)
number of electron 674.0000009 magnetization 28.8974730
augmentation part 200.3508481 magnetization 18.7451859
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.510300 electrons x Angstroem
Tr[quadrupol] -14411.571481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007618 eV
added-field ion interaction 22.578608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48147E+00 rms(broyden)= 0.48145E+00
rms(prec ) = 0.51824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8553
4.1805 2.2395 1.3707 1.3707 0.6525 0.6525 0.7541 0.7541 0.4177 0.4177
0.4223 0.1243 0.3035 0.2601 0.2343 0.1878 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.22328193
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -402990.55626844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.16265645
PAW double counting = 62092.47282201 -60469.23545236
entropy T*S EENTRO = -0.01366079
eigenvalues EBANDS = -2459.71915815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.91487306 eV
energy without entropy = -403.90121227 energy(sigma->0) = -403.91031946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12981
total energy-change (2. order) :-0.4154641E+01 (-0.1949371E+00)
number of electron 674.0000009 magnetization 26.2422720
augmentation part 200.1291307 magnetization 18.3151831
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.224384 electrons x Angstroem
Tr[quadrupol] -14413.793060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001473 eV
added-field ion interaction 9.928053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64382E+00 rms(broyden)= 0.64379E+00
rms(prec ) = 0.75327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8669
4.7418 2.3376 1.4327 1.4327 0.6597 0.6597 0.7305 0.7305 0.5002 0.4157
0.4157 0.1243 0.3018 0.2667 0.2348 0.2348 0.1875 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.57887219
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403042.00299484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.97099547
PAW double counting = 62004.44501363 -60380.85209189
entropy T*S EENTRO = -0.02608090
eigenvalues EBANDS = -2396.93413395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.06951401 eV
energy without entropy = -408.04343311 energy(sigma->0) = -408.06082037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11672
total energy-change (2. order) :-0.1206864E+01 (-0.4719632E-01)
number of electron 674.0000009 magnetization 25.4339921
augmentation part 200.0195774 magnetization 18.7641548
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.017602 electrons x Angstroem
Tr[quadrupol] -14415.577906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.673780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65653E+00 rms(broyden)= 0.65652E+00
rms(prec ) = 0.78744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8220
4.7453 2.3399 1.4337 1.4337 0.6598 0.6598 0.7298 0.7298 0.5005 0.4157
0.4157 0.1243 0.3016 0.2667 0.2344 0.2344 0.1875 0.1977 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32606393
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403077.57131729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.08218780
PAW double counting = 61934.13840023 -60310.23971156
entropy T*S EENTRO = -0.02425545
eigenvalues EBANDS = -2352.73865157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.27637762 eV
energy without entropy = -409.25212217 energy(sigma->0) = -409.26829247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10554
total energy-change (2. order) :-0.1740284E+00 (-0.6606737E-02)
number of electron 674.0000009 magnetization 25.0594663
augmentation part 199.9951651 magnetization 18.7649095
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.058980 electrons x Angstroem
Tr[quadrupol] -14416.359071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction -2.081680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63667E+00 rms(broyden)= 0.63667E+00
rms(prec ) = 0.76518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7998
4.7317 2.3315 1.4267 1.4267 0.6593 0.6593 0.7351 0.7351 0.5122 0.4152
0.4152 0.2488 0.1243 0.3016 0.2717 0.2443 0.2353 0.1875 0.1980 0.1356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.57051042
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403091.05070460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.97115397
PAW double counting = 61908.08109903 -60284.07465123
entropy T*S EENTRO = -0.02362021
eigenvalues EBANDS = -2336.67509970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.45040603 eV
energy without entropy = -409.42678582 energy(sigma->0) = -409.44253263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10720
total energy-change (2. order) :-0.1437396E+00 (-0.2141582E-02)
number of electron 674.0000009 magnetization 24.7425182
augmentation part 199.9870428 magnetization 18.6392615
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.089241 electrons x Angstroem
Tr[quadrupol] -14416.703524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000233 eV
added-field ion interaction -3.149740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63257E+00 rms(broyden)= 0.63257E+00
rms(prec ) = 0.75844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7787
4.7253 2.3320 1.4242 1.4242 0.6597 0.6597 0.7345 0.7345 0.4504 0.5185
0.4151 0.4151 0.1243 0.3010 0.2699 0.2363 0.2363 0.1875 0.1982 0.1530
0.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.50231936
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403096.91828792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84841171
PAW double counting = 61898.50317864 -60274.48092539
entropy T*S EENTRO = -0.02315073
eigenvalues EBANDS = -2329.77659755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.59414559 eV
energy without entropy = -409.57099486 energy(sigma->0) = -409.58642868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10793
total energy-change (2. order) :-0.1334959E+00 (-0.8409284E-03)
number of electron 674.0000009 magnetization 27.0021165
augmentation part 199.9809304 magnetization 21.0715501
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.109477 electrons x Angstroem
Tr[quadrupol] -14416.948074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000351 eV
added-field ion interaction -3.863973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63465E+00 rms(broyden)= 0.63465E+00
rms(prec ) = 0.75969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9071
4.9722 2.7782 2.2781 1.3994 1.3994 0.7727 0.7727 0.6539 0.6539 0.6597
0.6597 0.4142 0.4142 0.3958 0.1243 0.3047 0.2624 0.2521 0.2345 0.1877
0.1971 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.78796860
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403100.76580520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.72468045
PAW double counting = 61892.79679810 -60268.78540101
entropy T*S EENTRO = -0.02254032
eigenvalues EBANDS = -2325.21424838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.72764147 eV
energy without entropy = -409.70510115 energy(sigma->0) = -409.72012803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13801
total energy-change (2. order) : 0.5696670E+00 (-0.1078574E-01)
number of electron 674.0000009 magnetization 29.8308583
augmentation part 199.9889610 magnetization 22.6203595
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.008472 electrons x Angstroem
Tr[quadrupol] -14415.684882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.299030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60953E+00 rms(broyden)= 0.60953E+00
rms(prec ) = 0.73145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9913
5.2666 4.7328 2.2629 1.3824 1.3824 0.8611 0.8611 0.6495 0.6495 0.7343
0.7343 0.4147 0.4147 0.4263 0.1243 0.3039 0.3039 0.2561 0.2512 0.2346
0.1877 0.1972 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.35326067
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403084.83150779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.33514623
PAW double counting = 61931.20689654 -60307.22241487
entropy T*S EENTRO = -0.02345021
eigenvalues EBANDS = -2344.72681133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.15797449 eV
energy without entropy = -409.13452428 energy(sigma->0) = -409.15015775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14577
total energy-change (2. order) : 0.3406763E+00 (-0.1201951E-01)
number of electron 674.0000009 magnetization 32.1200282
augmentation part 200.0117421 magnetization 23.3832398
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.065876 electrons x Angstroem
Tr[quadrupol] -14414.584810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction 2.325077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60649E+00 rms(broyden)= 0.60649E+00
rms(prec ) = 0.72630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0268
6.1557 5.2840 2.3022 1.3777 1.3777 0.9025 0.9025 0.6488 0.6488 0.7406
0.7406 0.4659 0.4133 0.4133 0.1243 0.3106 0.3106 0.2624 0.2624 0.2343
0.1877 0.1970 0.2120 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.97724224
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403073.02510689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.83468252
PAW double counting = 61967.82427707 -60344.02443506
entropy T*S EENTRO = -0.01475544
eigenvalues EBANDS = -2359.14010894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.81729821 eV
energy without entropy = -408.80254277 energy(sigma->0) = -408.81237973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13232
total energy-change (2. order) : 0.2928571E+00 (-0.5440331E-02)
number of electron 674.0000009 magnetization 29.6083155
augmentation part 200.0100085 magnetization 20.0260317
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.107376 electrons x Angstroem
Tr[quadrupol] -14413.805939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000337 eV
added-field ion interaction 3.789826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62333E+00 rms(broyden)= 0.62332E+00
rms(prec ) = 0.73870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9528
5.4829 4.8307 2.2711 1.3932 1.3932 0.8841 0.8841 0.6497 0.6497 0.7472
0.7472 0.3153 0.4669 0.4134 0.4134 0.1243 0.3182 0.3182 0.2594 0.2594
0.2342 0.1877 0.1971 0.2111 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.44178131
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403064.05886189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.28355393
PAW double counting = 61984.28533045 -60360.53407144
entropy T*S EENTRO = -0.01142834
eigenvalues EBANDS = -2369.68165143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.52444113 eV
energy without entropy = -408.51301279 energy(sigma->0) = -408.52063168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12254
total energy-change (2. order) :-0.6521184E+00 (-0.5278211E-02)
number of electron 674.0000009 magnetization 17.4908438
augmentation part 199.9981132 magnetization 8.8016340
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.031545 electrons x Angstroem
Tr[quadrupol] -14414.945884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 1.113379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60643E+00 rms(broyden)= 0.60643E+00
rms(prec ) = 0.72675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0682
8.8002 2.4961 2.4961 2.2798 1.5127 1.5127 0.9271 0.9271 0.6513 0.6513
0.7111 0.7111 0.6479 0.4127 0.4127 0.3754 0.1243 0.3391 0.3016 0.2598
0.2453 0.2346 0.1687 0.1970 0.1878 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.76564284
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403079.81960380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.54028041
PAW double counting = 61962.02795755 -60338.27488963
entropy T*S EENTRO = -0.01578827
eigenvalues EBANDS = -2351.15106495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.17655958 eV
energy without entropy = -409.16077131 energy(sigma->0) = -409.17129682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17369
total energy-change (2. order) :-0.3169096E+01 (-0.1796792E+00)
number of electron 674.0000009 magnetization 17.2842778
augmentation part 199.1297454 magnetization 14.1143032
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.548534 electrons x Angstroem
Tr[quadrupol] -14422.760181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008803 eV
added-field ion interaction -9.540668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10488E+01 rms(broyden)= 0.10469E+01
rms(prec ) = 0.12346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0498
8.8447 2.7164 2.7164 2.3338 1.4704 1.4704 0.9265 0.9265 0.6512 0.6512
0.7260 0.7260 0.6238 0.4133 0.4133 0.3695 0.3531 0.1243 0.2990 0.2607
0.2447 0.2347 0.1878 0.1970 0.1919 0.1687 0.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.10282199
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403192.30906897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.11721567
PAW double counting = 61780.64940847 -60156.57719854
entropy T*S EENTRO = -0.00720108
eigenvalues EBANDS = -2229.07253909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.34565527 eV
energy without entropy = -412.33845419 energy(sigma->0) = -412.34325491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13571
total energy-change (2. order) : 0.6491116E+00 (-0.8357298E-02)
number of electron 674.0000009 magnetization 4.3154920
augmentation part 199.9575098 magnetization 0.9743682
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.377549 electrons x Angstroem
Tr[quadrupol] -14420.302473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004170 eV
added-field ion interaction -24.590207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58462E+00 rms(broyden)= 0.58245E+00
rms(prec ) = 0.62170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
12.6215 3.1774 3.1774 2.1978 1.5150 1.5150 0.9328 0.9328 0.7707 0.7707
0.6520 0.6520 0.4917 0.4130 0.4130 0.4379 0.3677 0.1243 0.3102 0.2672
0.2672 0.2434 0.2344 0.1968 0.1878 0.1686 0.1797 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.05791549
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403154.80652318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.19675118
PAW double counting = 61740.30648257 -60116.00430215
entropy T*S EENTRO = -0.01848355
eigenvalues EBANDS = -2251.17929027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.69654363 eV
energy without entropy = -411.67806008 energy(sigma->0) = -411.69038245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16719
total energy-change (2. order) :-0.2905126E+01 (-0.8524023E-01)
number of electron 674.0000009 magnetization 4.3256008
augmentation part 199.1325459 magnetization 3.8614595
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.896331 electrons x Angstroem
Tr[quadrupol] -14427.337834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023504 eV
added-field ion interaction -39.658845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84546E+00 rms(broyden)= 0.84385E+00
rms(prec ) = 0.10134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1643
12.7831 3.2073 3.2073 2.1677 1.5001 1.5001 0.9139 0.9139 0.7707 0.7707
0.6517 0.6517 0.5317 0.4135 0.4135 0.3855 0.3855 0.1243 0.3002 0.2879
0.2879 0.2597 0.2429 0.2353 0.1687 0.1972 0.1878 0.1899 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.96994351
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403252.85245450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29939505
PAW double counting = 61670.68622247 -60046.70335187
entropy T*S EENTRO = 0.03399458
eigenvalues EBANDS = -2138.78632481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.60166930 eV
energy without entropy = -414.63566388 energy(sigma->0) = -414.61300083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11351
total energy-change (2. order) : 0.1946758E+00 (-0.1906372E-02)
number of electron 674.0000009 magnetization 3.5850680
augmentation part 199.1532682 magnetization 3.1498870
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.816712 electrons x Angstroem
Tr[quadrupol] -14425.800952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019514 eV
added-field ion interaction -58.066965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81699E+00 rms(broyden)= 0.81693E+00
rms(prec ) = 0.98831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2232
14.3475 3.3078 3.3078 2.1332 1.5071 1.5071 0.9471 0.9471 0.7933 0.7933
0.6521 0.6521 0.6523 0.6523 0.5703 0.4130 0.4130 0.4267 0.1243 0.3261
0.3261 0.2679 0.2679 0.2413 0.2354 0.1970 0.1876 0.1876 0.1688 0.1439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.56581347
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403238.11109543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11566415
PAW double counting = 61693.20364631 -60069.47337423
entropy T*S EENTRO = 0.03424896
eigenvalues EBANDS = -2134.49280298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.40699347 eV
energy without entropy = -414.44124243 energy(sigma->0) = -414.41840979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13533
total energy-change (2. order) : 0.2674238E+00 (-0.6128623E-02)
number of electron 674.0000009 magnetization 3.5511645
augmentation part 199.8189907 magnetization 2.7416306
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.740036 electrons x Angstroem
Tr[quadrupol] -14424.657259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016022 eV
added-field ion interaction -61.447424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44006E+00 rms(broyden)= 0.43767E+00
rms(prec ) = 0.49664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2033
14.7115 3.3128 3.3128 2.1290 1.5292 1.5292 0.9340 0.9340 0.8578 0.8578
0.6519 0.6519 0.6380 0.6380 0.5906 0.4130 0.4130 0.4301 0.3345 0.3199
0.1243 0.2685 0.2685 0.2417 0.2353 0.1970 0.1875 0.1875 0.1688 0.1430
0.0914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.18884664
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403204.79222178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76791249
PAW double counting = 61711.37245339 -60088.20975257
entropy T*S EENTRO = 0.00125019
eigenvalues EBANDS = -2163.21896430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.13956966 eV
energy without entropy = -414.14081985 energy(sigma->0) = -414.13998639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12048
total energy-change (2. order) :-0.4783240E+00 (-0.3532709E-02)
number of electron 674.0000009 magnetization 1.9748378
augmentation part 200.0532725 magnetization 1.6184541
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.692616 electrons x Angstroem
Tr[quadrupol] -14424.154635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014034 eV
added-field ion interaction -61.643067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29140E+00 rms(broyden)= 0.29017E+00
rms(prec ) = 0.31164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2933
17.2358 3.3993 3.3993 1.9234 1.7354 1.7354 1.1845 1.1845 0.9434 0.9434
0.6515 0.6515 0.6579 0.6579 0.5308 0.5308 0.4135 0.4135 0.3824 0.3137
0.3137 0.1243 0.2620 0.2620 0.2370 0.2370 0.1971 0.1875 0.1871 0.1688
0.1762 0.1444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.99519139
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403188.58581451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21232047
PAW double counting = 61728.87497311 -60105.98748226
entropy T*S EENTRO = 0.00319684
eigenvalues EBANDS = -2178.88118497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.61789366 eV
energy without entropy = -414.62109050 energy(sigma->0) = -414.61895927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13772
total energy-change (2. order) :-0.8512299E+00 (-0.5959288E-02)
number of electron 674.0000009 magnetization 1.8557401
augmentation part 200.1154133 magnetization 1.8814881
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.796279 electrons x Angstroem
Tr[quadrupol] -14426.368188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018550 eV
added-field ion interaction -42.359388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22301E+00 rms(broyden)= 0.22290E+00
rms(prec ) = 0.23664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
18.3933 3.3977 3.3977 2.0862 2.0862 1.5466 1.2022 1.2022 0.9692 0.9692
0.6518 0.6518 0.6823 0.6823 0.5374 0.5374 0.4122 0.4122 0.3752 0.3752
0.1243 0.3176 0.3176 0.2713 0.2713 0.2410 0.2356 0.1971 0.1687 0.1876
0.1876 0.1850 0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.27435440
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403183.44227331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22010067
PAW double counting = 61767.22954541 -60145.05641972
entropy T*S EENTRO = 0.00296298
eigenvalues EBANDS = -2202.44830024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46912352 eV
energy without entropy = -415.47208651 energy(sigma->0) = -415.47011119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12077
total energy-change (2. order) :-0.3562251E+00 (-0.2233349E-02)
number of electron 674.0000009 magnetization 2.1012038
augmentation part 200.1339028 magnetization 2.1378472
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.749991 electrons x Angstroem
Tr[quadrupol] -14425.815868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016456 eV
added-field ion interaction -53.323210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23363E+00 rms(broyden)= 0.23362E+00
rms(prec ) = 0.27475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3132
18.9311 3.4287 3.4287 2.2646 2.2646 1.3892 1.1633 1.1633 1.0318 1.0318
0.6520 0.6520 0.7298 0.7298 0.5947 0.4466 0.4466 0.4109 0.4109 0.4235
0.1243 0.3121 0.3121 0.2704 0.2704 0.2417 0.2360 0.2304 0.1970 0.1878
0.1878 0.1688 0.1707 0.1449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.31262650
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403175.65137863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.80185781
PAW double counting = 61794.46229538 -60172.68497823
entropy T*S EENTRO = 0.00334846
eigenvalues EBANDS = -2198.82002619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82534861 eV
energy without entropy = -415.82869708 energy(sigma->0) = -415.82646477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11596
total energy-change (2. order) :-0.1265633E+00 (-0.2007725E-02)
number of electron 674.0000009 magnetization 1.3576246
augmentation part 200.1452347 magnetization 1.3294586
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.720073 electrons x Angstroem
Tr[quadrupol] -14425.440649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015169 eV
added-field ion interaction -55.492971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19923E+00 rms(broyden)= 0.19923E+00
rms(prec ) = 0.25476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3371
20.0551 3.3660 3.3660 2.3659 2.3659 1.2563 1.2563 1.2561 1.1115 1.1115
0.7988 0.7988 0.6512 0.6512 0.5954 0.5709 0.5709 0.4139 0.4139 0.4160
0.3675 0.3125 0.3125 0.1243 0.2664 0.2664 0.2409 0.2355 0.2246 0.1970
0.1880 0.1880 0.1689 0.1682 0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.14415213
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403164.43475354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60185845
PAW double counting = 61818.30440710 -60196.83954827
entropy T*S EENTRO = 0.00110380
eigenvalues EBANDS = -2207.48003784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95191190 eV
energy without entropy = -415.95301570 energy(sigma->0) = -415.95227983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11915
total energy-change (2. order) :-0.6153337E-01 (-0.2415245E-02)
number of electron 674.0000009 magnetization 1.2879875
augmentation part 200.1878716 magnetization 1.3788484
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.728116 electrons x Angstroem
Tr[quadrupol] -14424.877169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015510 eV
added-field ion interaction -56.112776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14329E+00 rms(broyden)= 0.14329E+00
rms(prec ) = 0.16287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
20.4336 3.3951 3.3951 2.2782 2.2782 1.3880 1.3621 1.3621 1.1442 1.1442
0.8402 0.8402 0.6510 0.6510 0.6397 0.5855 0.5855 0.4989 0.4135 0.4135
0.3745 0.3745 0.1243 0.3143 0.3143 0.2669 0.2669 0.2427 0.2349 0.2274
0.1970 0.1879 0.1879 0.1688 0.1671 0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.52400694
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403142.66782397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.40679529
PAW double counting = 61797.84506903 -60176.42992818
entropy T*S EENTRO = 0.00117801
eigenvalues EBANDS = -2228.44364868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01344527 eV
energy without entropy = -416.01462328 energy(sigma->0) = -416.01383794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2134803E+00 (-0.1138000E-02)
number of electron 674.0000009 magnetization 1.2222891
augmentation part 200.1883135 magnetization 1.2889708
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.698570 electrons x Angstroem
Tr[quadrupol] -14424.352682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014277 eV
added-field ion interaction -53.835813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13142E+00 rms(broyden)= 0.13142E+00
rms(prec ) = 0.15247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3270
20.7436 3.3657 3.3657 2.3138 2.3138 1.5412 1.3573 1.3573 1.1367 1.1367
0.8746 0.8746 0.6512 0.6512 0.6037 0.6037 0.5926 0.5926 0.4128 0.4128
0.4152 0.4152 0.1243 0.3338 0.3086 0.3086 0.2666 0.2666 0.2416 0.2353
0.2267 0.1970 0.1879 0.1879 0.1688 0.1671 0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.80220299
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403125.71525531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13377418
PAW double counting = 61793.70026236 -60172.20254429
entropy T*S EENTRO = 0.00078746
eigenvalues EBANDS = -2247.69705922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22692554 eV
energy without entropy = -416.22771300 energy(sigma->0) = -416.22718803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10878
total energy-change (2. order) :-0.7490267E-01 (-0.6061292E-03)
number of electron 674.0000009 magnetization 0.6473738
augmentation part 200.1898765 magnetization 0.6977894
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.671585 electrons x Angstroem
Tr[quadrupol] -14424.027380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013195 eV
added-field ion interaction -49.752447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12223E+00 rms(broyden)= 0.12223E+00
rms(prec ) = 0.14606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3408
21.3376 3.3165 3.3165 2.5954 2.5954 1.4953 1.4953 1.1405 1.1405 1.1466
0.9975 0.9975 0.7401 0.7401 0.6516 0.6516 0.5847 0.5847 0.4977 0.4136
0.4136 0.4302 0.3549 0.1243 0.3100 0.3100 0.2784 0.2668 0.2668 0.2421
0.2353 0.2251 0.1970 0.1879 0.1879 0.1688 0.1671 0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.88665077
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403112.02660699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00194528
PAW double counting = 61797.78473238 -60176.28356501
entropy T*S EENTRO = 0.00047911
eigenvalues EBANDS = -2265.41637003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30182821 eV
energy without entropy = -416.30230732 energy(sigma->0) = -416.30198792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12302
total energy-change (2. order) :-0.8856929E-01 (-0.1560331E-02)
number of electron 674.0000009 magnetization 0.5542159
augmentation part 200.2140921 magnetization 0.6656280
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.639358 electrons x Angstroem
Tr[quadrupol] -14423.348095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011959 eV
added-field ion interaction -45.457385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89495E-01 rms(broyden)= 0.89494E-01
rms(prec ) = 0.10238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3278
21.4128 3.3280 3.3280 2.6531 2.6531 1.5325 1.5325 1.1314 1.1314 1.0999
1.0999 1.0992 0.7755 0.7755 0.6515 0.6515 0.5773 0.5773 0.5116 0.4136
0.4136 0.4331 0.1243 0.3728 0.3213 0.3153 0.3153 0.2739 0.2610 0.2610
0.2415 0.2355 0.2253 0.1970 0.1879 0.1879 0.1688 0.1671 0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.18294876
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403086.05912666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75850654
PAW double counting = 61800.81007460 -60179.41731956
entropy T*S EENTRO = 0.00062358
eigenvalues EBANDS = -2295.41701104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39039751 eV
energy without entropy = -416.39102109 energy(sigma->0) = -416.39060537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11122
total energy-change (2. order) :-0.9983698E-01 (-0.5215720E-03)
number of electron 674.0000009 magnetization 0.6533775
augmentation part 200.2215333 magnetization 0.7527642
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.628174 electrons x Angstroem
Tr[quadrupol] -14422.970757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011544 eV
added-field ion interaction -42.787970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69831E-01 rms(broyden)= 0.69830E-01
rms(prec ) = 0.75900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3153
21.4351 3.3496 3.3496 2.6909 2.6909 1.3491 1.3491 1.3965 1.3965 1.1027
1.1027 1.1495 0.8226 0.8226 0.6513 0.6513 0.5654 0.5654 0.5239 0.5239
0.4136 0.4136 0.3919 0.3462 0.3193 0.3193 0.1243 0.2937 0.2641 0.2641
0.2411 0.2356 0.2271 0.2155 0.1970 0.1879 0.1879 0.1688 0.1671 0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.85277860
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403073.10406849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56988994
PAW double counting = 61803.79342949 -60182.46252168
entropy T*S EENTRO = 0.00022300
eigenvalues EBANDS = -2310.89087162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49023448 eV
energy without entropy = -416.49045748 energy(sigma->0) = -416.49030881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10583
total energy-change (2. order) :-0.7874432E-01 (-0.2640325E-03)
number of electron 674.0000009 magnetization 0.7912485
augmentation part 200.2196001 magnetization 0.8473662
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.627197 electrons x Angstroem
Tr[quadrupol] -14422.773546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011508 eV
added-field ion interaction -40.850105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56288E-01 rms(broyden)= 0.56287E-01
rms(prec ) = 0.60265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
21.5260 3.3760 3.3760 2.7816 2.7816 1.6500 1.6500 1.1206 1.1206 1.2393
1.2393 1.2253 0.8485 0.8485 0.6513 0.6513 0.5607 0.5607 0.5846 0.5846
0.4135 0.4135 0.4058 0.4058 0.3557 0.1243 0.3104 0.3104 0.2683 0.2683
0.2655 0.2425 0.2352 0.2247 0.1970 0.1879 0.1879 0.1450 0.1688 0.1671
0.1774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.79067881
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403067.35880578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43531366
PAW double counting = 61807.71784613 -60186.42277262
entropy T*S EENTRO = 0.00003674
eigenvalues EBANDS = -2318.48218202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56897880 eV
energy without entropy = -416.56901554 energy(sigma->0) = -416.56899105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11270
total energy-change (2. order) :-0.6271693E-01 (-0.4507909E-03)
number of electron 674.0000009 magnetization 0.4906743
augmentation part 200.2148936 magnetization 0.4838828
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.624874 electrons x Angstroem
Tr[quadrupol] -14422.442426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011423 eV
added-field ion interaction -38.834424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41561E-01 rms(broyden)= 0.41559E-01
rms(prec ) = 0.44167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3386
21.7997 3.6679 3.4157 3.4157 2.5750 1.8833 1.8833 1.4511 1.4511 1.1401
1.1401 0.8834 0.8834 0.8025 0.8025 0.6514 0.6514 0.7247 0.5714 0.5714
0.4827 0.4136 0.4136 0.4222 0.3603 0.1243 0.3113 0.3113 0.3064 0.2672
0.2672 0.2535 0.2415 0.2354 0.2252 0.1970 0.1879 0.1879 0.1450 0.1688
0.1671 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.80644498
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403059.82272630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29717203
PAW double counting = 61812.93986741 -60191.69245736
entropy T*S EENTRO = -0.00020449
eigenvalues EBANDS = -2327.91069828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63169574 eV
energy without entropy = -416.63149124 energy(sigma->0) = -416.63162757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12772
total energy-change (2. order) :-0.7654987E-01 (-0.1108592E-02)
number of electron 674.0000009 magnetization 0.2247451
augmentation part 200.2158558 magnetization 0.2135764
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.613929 electrons x Angstroem
Tr[quadrupol] -14421.914142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011027 eV
added-field ion interaction -32.658954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37751E-01 rms(broyden)= 0.37745E-01
rms(prec ) = 0.40953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3702
21.9818 4.9453 3.4341 3.4341 2.2108 2.2108 2.0518 2.0518 1.1446 1.1446
1.1263 1.0060 1.0060 0.8399 0.8399 0.6514 0.6514 0.7137 0.5720 0.5720
0.5462 0.4136 0.4136 0.4275 0.4275 0.3520 0.1243 0.3102 0.3102 0.3003
0.2666 0.2666 0.2468 0.2417 0.2353 0.2254 0.1970 0.1879 0.1879 0.1450
0.1688 0.1671 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.98231178
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403043.02678842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09149427
PAW double counting = 61812.44912636 -60191.24137045
entropy T*S EENTRO = -0.00024626
eigenvalues EBANDS = -2350.71367916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70824560 eV
energy without entropy = -416.70799934 energy(sigma->0) = -416.70816352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11969
total energy-change (2. order) :-0.5736892E-01 (-0.5194840E-03)
number of electron 674.0000009 magnetization 0.2138177
augmentation part 200.2194048 magnetization 0.2216172
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.610172 electrons x Angstroem
Tr[quadrupol] -14422.030837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010892 eV
added-field ion interaction -21.535943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36028E-01 rms(broyden)= 0.36024E-01
rms(prec ) = 0.38237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3789
21.9861 5.9057 3.4237 3.4237 2.3165 2.3165 2.1006 2.1006 1.1402 1.1402
1.0963 1.0963 1.0339 0.8396 0.8396 0.6514 0.6514 0.6514 0.6514 0.5699
0.5699 0.4135 0.4135 0.4628 0.4253 0.3759 0.1243 0.3403 0.3096 0.3096
0.2875 0.2678 0.2678 0.2450 0.2414 0.2354 0.2257 0.1970 0.1879 0.1879
0.1450 0.1688 0.1672 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.10545710
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403035.28685214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97489757
PAW double counting = 61808.54521696 -60187.29929272
entropy T*S EENTRO = 0.00350387
eigenvalues EBANDS = -2369.55945145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76561452 eV
energy without entropy = -416.76911839 energy(sigma->0) = -416.76678247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11585
total energy-change (2. order) :-0.8213466E-01 (-0.3491891E-03)
number of electron 674.0000009 magnetization 0.0004213
augmentation part 199.9362900 magnetization 0.3778475
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.616472 electrons x Angstroem
Tr[quadrupol] -14422.187191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011118 eV
added-field ion interaction -14.400973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32039E+00 rms(broyden)= 0.31938E+00
rms(prec ) = 0.36644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
22.2447 3.7163 3.4781 3.4781 2.4354 1.9285 1.9285 1.3144 1.0326 1.0326
0.8476 0.8476 0.7665 0.7665 0.5722 0.5722 0.5721 0.4832 0.4832 0.1039
0.1039 0.4158 0.3726 0.3726 0.3089 0.3089 0.3205 0.2891 0.2805 0.1676
0.1688 0.1688 0.1812 0.1871 0.1968 0.1968 0.2239 0.2354 0.2459 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.24020163
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403033.38308951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88664417
PAW double counting = 61810.80873365 -60189.54049084
entropy T*S EENTRO = -0.00299573
eigenvalues EBANDS = -2378.60765883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84774918 eV
energy without entropy = -416.84475345 energy(sigma->0) = -416.84675060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12161
total energy-change (2. order) : 0.1709939E+00 (-0.5135495E-03)
number of electron 674.0000009 magnetization 0.3867766
augmentation part 200.0821673 magnetization 0.7174097
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.655908 electrons x Angstroem
Tr[quadrupol] -14422.448720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012586 eV
added-field ion interaction -23.150171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16386E+00 rms(broyden)= 0.16369E+00
rms(prec ) = 0.18326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3207
21.9545 4.0019 3.4076 3.4076 2.6115 1.9140 1.9140 1.1002 1.0591 1.0591
0.8490 0.8490 0.7616 0.7616 0.7256 0.5311 0.5311 0.5538 0.5097 0.5097
0.4099 0.1291 0.1291 0.3628 0.3628 0.3127 0.3127 0.2907 0.2907 0.1665
0.1680 0.1691 0.1873 0.1883 0.1970 0.2585 0.2585 0.2323 0.2323 0.2407
0.2361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.48953546
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403048.50960156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12652849
PAW double counting = 61800.88556743 -60179.54864873
entropy T*S EENTRO = -0.00151387
eigenvalues EBANDS = -2354.86952877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67675527 eV
energy without entropy = -416.67524140 energy(sigma->0) = -416.67625065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11922
total energy-change (2. order) :-0.1195569E+00 (-0.4256758E-03)
number of electron 674.0000009 magnetization 0.3836179
augmentation part 199.8486376 magnetization 1.1951396
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.649697 electrons x Angstroem
Tr[quadrupol] -14422.047211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012349 eV
added-field ion interaction -24.869418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46824E+00 rms(broyden)= 0.46757E+00
rms(prec ) = 0.51882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3026
21.9126 4.0452 3.4445 3.4445 2.6587 1.9156 1.9156 1.1203 1.1203 0.8458
0.8458 0.8827 0.8827 0.2253 0.7940 0.7940 0.5428 0.5428 0.5459 0.5459
0.4510 0.4510 0.1041 0.1041 0.3984 0.3984 0.3216 0.3078 0.3078 0.3000
0.1666 0.1676 0.1688 0.1872 0.1872 0.1971 0.2675 0.2548 0.2271 0.2338
0.2398 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.77052536
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403045.83260247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04883884
PAW double counting = 61806.66122281 -60185.30118570
entropy T*S EENTRO = 0.00978120
eigenvalues EBANDS = -2355.90379854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79631222 eV
energy without entropy = -416.80609342 energy(sigma->0) = -416.79957262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10395
total energy-change (2. order) : 0.8965416E-01 (-0.1012052E-03)
number of electron 674.0000009 magnetization 0.3929843
augmentation part 199.8465704 magnetization 1.2126219
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.650606 electrons x Angstroem
Tr[quadrupol] -14421.958965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012384 eV
added-field ion interaction -26.845371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47086E+00 rms(broyden)= 0.47083E+00
rms(prec ) = 0.52240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
21.9060 4.0534 3.4457 3.4457 2.6577 1.9088 1.9088 1.1558 1.1558 0.8459
0.8459 0.2924 0.8903 0.8903 0.7746 0.7746 0.5456 0.5456 0.5380 0.5380
0.4553 0.4553 0.0479 0.1119 0.1119 0.3976 0.3976 0.3212 0.3075 0.3075
0.3010 0.2670 0.2563 0.2267 0.2338 0.2415 0.2415 0.1971 0.1873 0.1873
0.1667 0.1676 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.79453786
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403045.90115606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13145867
PAW double counting = 61806.65011350 -60185.28932380
entropy T*S EENTRO = 0.01019174
eigenvalues EBANDS = -2353.85338626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70665806 eV
energy without entropy = -416.71684980 energy(sigma->0) = -416.71005531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9376
total energy-change (2. order) : 0.1393932E-01 (-0.1341929E-04)
number of electron 674.0000009 magnetization 0.3690491
augmentation part 199.8474813 magnetization 1.1820485
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.651119 electrons x Angstroem
Tr[quadrupol] -14421.854552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012403 eV
added-field ion interaction -28.809263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46896E+00 rms(broyden)= 0.46896E+00
rms(prec ) = 0.52057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
21.8855 4.0663 3.4403 3.4403 2.6784 1.8833 1.8833 0.5745 1.2129 1.2129
0.8441 0.8441 0.9072 0.9072 0.7499 0.7499 0.5609 0.5609 0.5805 0.4936
0.4742 0.4742 0.2250 0.2250 0.0765 0.3966 0.3966 0.3178 0.3064 0.3064
0.3066 0.2073 0.2073 0.2695 0.2462 0.2429 0.2356 0.2242 0.1671 0.1671
0.1688 0.1970 0.1875 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.83062640
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403045.84141160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14095618
PAW double counting = 61806.60364148 -60185.24212631
entropy T*S EENTRO = 0.00992767
eigenvalues EBANDS = -2351.94523884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69271875 eV
energy without entropy = -416.70264641 energy(sigma->0) = -416.69602797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9553
total energy-change (2. order) :-0.1822322E-01 (-0.2020632E-04)
number of electron 674.0000009 magnetization 0.5952346
augmentation part 199.8547049 magnetization 1.3461145
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.649663 electrons x Angstroem
Tr[quadrupol] -14421.823514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012348 eV
added-field ion interaction -28.744830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44814E+00 rms(broyden)= 0.44813E+00
rms(prec ) = 0.49902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1962
17.1562 4.5748 2.9169 2.9169 2.5594 1.8030 1.7100 0.8317 0.8806 0.8806
0.9698 0.9698 0.6649 0.6649 0.6599 0.6599 0.5616 0.4356 0.4356 0.4902
0.4565 0.4565 0.0739 0.3722 0.3722 0.1412 0.3253 0.2907 0.2907 0.2957
0.2131 0.2131 0.2283 0.2467 0.2447 0.1976 0.1846 0.1650 0.1680 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.89511530
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403045.72670468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11936171
PAW double counting = 61805.88180059 -60184.50904190
entropy T*S EENTRO = 0.00737217
eigenvalues EBANDS = -2352.12975144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71094196 eV
energy without entropy = -416.71831413 energy(sigma->0) = -416.71339935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15975
total energy-change (2. order) :-0.1966148E-01 (-0.8290107E-03)
number of electron 674.0000009 magnetization 0.6241438
augmentation part 199.9961772 magnetization 0.0984622
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.634358 electrons x Angstroem
Tr[quadrupol] -14420.109027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011773 eV
added-field ion interaction -52.672673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26499E+00 rms(broyden)= 0.26122E+00
rms(prec ) = 0.29201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1916
17.0515 5.4455 2.9188 2.9188 2.5214 1.7994 1.7865 0.7550 0.9118 0.9118
0.9584 0.9584 0.6926 0.6497 0.6497 0.6211 0.3992 0.3992 0.5249 0.5249
0.4996 0.0691 0.4340 0.3948 0.1217 0.3556 0.3225 0.3225 0.3182 0.2938
0.2938 0.2142 0.2142 0.2283 0.2463 0.2439 0.1976 0.1854 0.1652 0.1689
0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.96784660
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403039.28471689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08900559
PAW double counting = 61807.21311150 -60185.79724120
entropy T*S EENTRO = -0.00037271
eigenvalues EBANDS = -2334.66914261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73060344 eV
energy without entropy = -416.73023073 energy(sigma->0) = -416.73047920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14415
total energy-change (2. order) :-0.8691532E-01 (-0.3161252E-03)
number of electron 674.0000009 magnetization 0.2344781
augmentation part 200.1690351 magnetization 0.0783962
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.630483 electrons x Angstroem
Tr[quadrupol] -14419.327787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011629 eV
added-field ion interaction -63.637700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51966E-01 rms(broyden)= 0.49236E-01
rms(prec ) = 0.59132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2225
18.2603 6.1101 2.9837 2.9837 2.5503 1.8383 1.7318 0.7533 0.9329 0.9329
0.9480 0.9480 0.6897 0.6897 0.6152 0.6152 0.4581 0.4581 0.4663 0.4663
0.5040 0.4576 0.4576 0.1124 0.1124 0.3587 0.3587 0.3642 0.3288 0.1624
0.1689 0.1672 0.1982 0.1982 0.1854 0.1982 0.2995 0.2839 0.2749 0.2287
0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.00296304
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403034.47884010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00930597
PAW double counting = 61808.48218384 -60187.06758497
entropy T*S EENTRO = 0.00184718
eigenvalues EBANDS = -2328.51830001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81751876 eV
energy without entropy = -416.81936594 energy(sigma->0) = -416.81813448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14023
total energy-change (2. order) :-0.8871126E-01 (-0.1418904E-03)
number of electron 674.0000009 magnetization 0.1221266
augmentation part 200.1055717 magnetization -0.0745903
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.644391 electrons x Angstroem
Tr[quadrupol] -14419.091357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012148 eV
added-field ion interaction -68.886755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11623E+00 rms(broyden)= 0.11617E+00
rms(prec ) = 0.13556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2319
18.8821 6.2900 2.9910 2.9910 2.5223 1.8436 1.8436 0.7499 0.8555 0.8555
0.9025 0.8900 0.8900 0.6819 0.6819 0.6845 0.6077 0.6077 0.4470 0.4470
0.5155 0.5155 0.0804 0.4385 0.1208 0.3756 0.3756 0.3542 0.3289 0.3289
0.3118 0.2926 0.1617 0.1671 0.1691 0.1966 0.1966 0.1855 0.1981 0.2739
0.2279 0.2465 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.75338944
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403033.27310278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90950369
PAW double counting = 61805.68049118 -60184.27141772
entropy T*S EENTRO = -0.00139944
eigenvalues EBANDS = -2324.45460068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90623002 eV
energy without entropy = -416.90483058 energy(sigma->0) = -416.90576354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12334
total energy-change (2. order) :-0.3111886E-01 (-0.5004293E-04)
number of electron 674.0000009 magnetization 0.1666184
augmentation part 200.1831225 magnetization 0.1226388
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.642928 electrons x Angstroem
Tr[quadrupol] -14418.990410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012093 eV
added-field ion interaction -70.648638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27517E-01 rms(broyden)= 0.26645E-01
rms(prec ) = 0.31538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
19.0026 7.1867 2.9891 2.9891 2.5549 1.9078 1.9078 0.7626 1.1835 0.9152
0.9152 0.9488 0.9488 0.6650 0.6650 0.6395 0.6395 0.6193 0.6193 0.4392
0.4392 0.5176 0.4612 0.4612 0.0850 0.1358 0.3545 0.3545 0.3264 0.3264
0.3208 0.2964 0.2964 0.2788 0.1501 0.2454 0.2443 0.2283 0.2017 0.1928
0.1928 0.1739 0.1691 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.99156130
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403032.57204795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87794803
PAW double counting = 61807.38945839 -60185.99403106
entropy T*S EENTRO = 0.00253238
eigenvalues EBANDS = -2323.38367626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93734888 eV
energy without entropy = -416.93988126 energy(sigma->0) = -416.93819300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12437
total energy-change (2. order) :-0.5224698E-01 (-0.6218465E-04)
number of electron 674.0000009 magnetization 0.1631852
augmentation part 200.1937284 magnetization 0.1146135
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.641613 electrons x Angstroem
Tr[quadrupol] -14418.897728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012044 eV
added-field ion interaction -70.504137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16027E-01 rms(broyden)= 0.15844E-01
rms(prec ) = 0.17636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
15.1660 7.8745 2.4291 2.4291 2.5407 1.7650 1.4980 0.6555 1.0161 1.0161
1.1372 0.6747 0.6747 0.6855 0.6855 0.5361 0.5361 0.4039 0.4039 0.4945
0.4945 0.0877 0.4352 0.1542 0.1542 0.3812 0.3812 0.2976 0.2976 0.3160
0.3160 0.1659 0.1690 0.1677 0.2040 0.1867 0.2795 0.2286 0.2453 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.13611170
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403031.89618968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83846698
PAW double counting = 61811.40477995 -60190.02118187
entropy T*S EENTRO = 0.00352779
eigenvalues EBANDS = -2324.20601700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98959585 eV
energy without entropy = -416.99312364 energy(sigma->0) = -416.99077178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12091
total energy-change (2. order) :-0.3764952E-01 (-0.4315942E-04)
number of electron 674.0000009 magnetization 0.0782231
augmentation part 200.1919538 magnetization 0.0560213
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.644388 electrons x Angstroem
Tr[quadrupol] -14418.939921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012148 eV
added-field ion interaction -68.886486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12843E-01 rms(broyden)= 0.12757E-01
rms(prec ) = 0.15332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2118
15.9522 8.2257 2.4118 2.4118 2.6104 1.8227 1.5868 0.6248 1.0450 1.0450
1.1105 0.6366 0.6366 0.7115 0.6472 0.6472 0.6033 0.6033 0.4078 0.4078
0.4832 0.4832 0.0863 0.3735 0.3735 0.3496 0.1545 0.1545 0.1659 0.1688
0.1688 0.1872 0.2017 0.3250 0.3156 0.2851 0.2851 0.2275 0.2537 0.2467
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.75365857
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403031.93476696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80859334
PAW double counting = 61813.82275384 -60192.44796779
entropy T*S EENTRO = 0.00347914
eigenvalues EBANDS = -2325.78390179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02724537 eV
energy without entropy = -417.03072452 energy(sigma->0) = -417.02840509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11109
total energy-change (2. order) :-0.2679167E-01 (-0.2622634E-04)
number of electron 674.0000009 magnetization 0.0056290
augmentation part 200.1816208 magnetization 0.0329013
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.647756 electrons x Angstroem
Tr[quadrupol] -14419.018137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012275 eV
added-field ion interaction -67.313783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23385E-01 rms(broyden)= 0.23311E-01
rms(prec ) = 0.26746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2307
16.1165 8.7940 2.4233 2.4233 2.6496 2.0823 1.7610 0.6049 1.0413 1.0413
1.1759 1.1759 0.6609 0.6609 0.6776 0.6776 0.5674 0.5674 0.4126 0.4126
0.4809 0.4809 0.0815 0.3746 0.3746 0.1477 0.1477 0.3526 0.1692 0.1664
0.1672 0.3240 0.3175 0.1880 0.2045 0.2884 0.2884 0.2168 0.2312 0.2700
0.2460 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.32623450
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403032.07807739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78339326
PAW double counting = 61814.28377749 -60192.91266288
entropy T*S EENTRO = 0.00263826
eigenvalues EBANDS = -2327.21024657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05403704 eV
energy without entropy = -417.05667531 energy(sigma->0) = -417.05491647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10693
total energy-change (2. order) :-0.1917982E-01 (-0.2216181E-04)
number of electron 674.0000009 magnetization -0.0005119
augmentation part 200.1793872 magnetization 0.0539720
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.651996 electrons x Angstroem
Tr[quadrupol] -14419.103771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012436 eV
added-field ion interaction -65.809078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27766E-01 rms(broyden)= 0.27746E-01
rms(prec ) = 0.30864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
16.2436 9.3190 2.8280 2.4223 2.4223 2.3917 1.7513 0.6014 1.2123 1.2123
1.0246 1.0246 0.6886 0.6886 0.7914 0.6606 0.6606 0.5665 0.5665 0.4127
0.4127 0.4809 0.4809 0.0727 0.3689 0.3689 0.3413 0.3226 0.3226 0.1425
0.1746 0.1746 0.1686 0.1686 0.1677 0.1878 0.1943 0.2790 0.2790 0.2299
0.2668 0.2464 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.83077834
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403032.73226769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76965689
PAW double counting = 61814.97034157 -60193.60457649
entropy T*S EENTRO = 0.00249759
eigenvalues EBANDS = -2328.06055335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07321686 eV
energy without entropy = -417.07571445 energy(sigma->0) = -417.07404939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8798
total energy-change (2. order) :-0.2698950E-02 (-0.5679268E-05)
number of electron 674.0000009 magnetization 0.0034085
augmentation part 200.1928498 magnetization 0.0380245
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.651594 electrons x Angstroem
Tr[quadrupol] -14419.193615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012421 eV
added-field ion interaction -63.824423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13645E-01 rms(broyden)= 0.13604E-01
rms(prec ) = 0.14302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
16.2661 9.6104 2.9667 2.4226 2.4226 2.4793 1.7521 0.6043 1.3671 1.0401
1.0401 1.1557 0.9285 0.6926 0.6926 0.6737 0.6737 0.5736 0.5736 0.3961
0.3961 0.4840 0.4840 0.4600 0.0747 0.1161 0.3633 0.3633 0.2012 0.2012
0.1665 0.1665 0.1685 0.1815 0.1880 0.3324 0.3118 0.3118 0.2869 0.2869
0.2304 0.2635 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.81544877
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403032.84411600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76883156
PAW double counting = 61815.13097508 -60193.76707198
entropy T*S EENTRO = 0.00345601
eigenvalues EBANDS = -2329.93434553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07591581 eV
energy without entropy = -417.07937183 energy(sigma->0) = -417.07706782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7558
total energy-change (2. order) :-0.1699837E-02 (-0.2860253E-05)
number of electron 674.0000009 magnetization -0.0026588
augmentation part 200.1982281 magnetization 0.0227586
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.651795 electrons x Angstroem
Tr[quadrupol] -14419.290773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012429 eV
added-field ion interaction -61.899354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87342E-02 rms(broyden)= 0.87054E-02
rms(prec ) = 0.88137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0502
12.2190 4.4864 2.8171 2.4919 1.7666 1.5127 1.3127 1.3127 0.5931 1.0856
1.0856 1.1586 0.9478 0.9478 0.5948 0.5948 0.6236 0.6236 0.5281 0.0769
0.0769 0.3013 0.3013 0.3640 0.3640 0.3489 0.3489 0.3205 0.3205 0.1665
0.1665 0.1860 0.1860 0.2063 0.2971 0.2971 0.2386 0.2386 0.2479 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.74050973
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403033.07335613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76893591
PAW double counting = 61814.98388143 -60193.62111728
entropy T*S EENTRO = 0.00384501
eigenvalues EBANDS = -2331.63122060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07761565 eV
energy without entropy = -417.08146066 energy(sigma->0) = -417.07889732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7108
total energy-change (2. order) :-0.1217926E-02 (-0.1909330E-05)
number of electron 674.0000009 magnetization -0.0034040
augmentation part 200.1962749 magnetization 0.0281970
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.653095 electrons x Angstroem
Tr[quadrupol] -14419.397883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012478 eV
added-field ion interaction -60.074269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10930E-01 rms(broyden)= 0.10929E-01
rms(prec ) = 0.11207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0583
12.3359 4.8656 2.7177 2.7177 1.7340 1.5987 1.3630 1.3630 0.5914 1.0890
1.0890 1.1856 0.9399 0.9399 0.7029 0.5876 0.5876 0.6259 0.5655 0.5035
0.0722 0.0722 0.3031 0.3031 0.3669 0.3669 0.3630 0.3630 0.1666 0.1666
0.1860 0.1860 0.2099 0.3256 0.2992 0.2992 0.2333 0.2399 0.2613 0.2493
0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.56554469
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403033.46086311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76808937
PAW double counting = 61814.39406178 -60193.03158170
entropy T*S EENTRO = 0.00365224
eigenvalues EBANDS = -2333.06864313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07883358 eV
energy without entropy = -417.08248582 energy(sigma->0) = -417.08005099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6756
total energy-change (2. order) :-0.7871582E-03 (-0.9921159E-06)
number of electron 674.0000009 magnetization 0.0073427
augmentation part 200.1964288 magnetization 0.0386981
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.654913 electrons x Angstroem
Tr[quadrupol] -14419.398821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012548 eV
added-field ion interaction -60.241436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10795E-01 rms(broyden)= 0.10795E-01
rms(prec ) = 0.11122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0602
12.2294 5.1375 2.7182 2.7182 1.5432 1.5432 1.6733 1.6733 1.1223 1.1223
0.5435 1.2071 1.0034 0.8865 0.8865 0.5837 0.5837 0.6351 0.6030 0.5121
0.3655 0.3655 0.0783 0.0783 0.3713 0.3713 0.3370 0.3370 0.3196 0.3174
0.1666 0.1666 0.1849 0.1849 0.1881 0.2268 0.2268 0.2894 0.2484 0.2500
0.2649 0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.39830881
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403033.77937232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76836757
PAW double counting = 61814.04769735 -60192.68480304
entropy T*S EENTRO = 0.00366463
eigenvalues EBANDS = -2332.58439003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07962074 eV
energy without entropy = -417.08328537 energy(sigma->0) = -417.08084228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6537
total energy-change (2. order) :-0.3097068E-03 (-0.6467231E-06)
number of electron 674.0000009 magnetization 0.0069102
augmentation part 200.1998814 magnetization 0.0284324
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.655335 electrons x Angstroem
Tr[quadrupol] -14419.502923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012564 eV
added-field ion interaction -58.324982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74177E-02 rms(broyden)= 0.74070E-02
rms(prec ) = 0.74260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0663
12.3390 5.2811 2.8050 2.8050 1.7814 1.7814 1.5692 1.5692 1.1322 1.1322
0.5879 1.1764 1.1764 0.8269 0.8269 0.7335 0.6384 0.5856 0.5856 0.5020
0.5020 0.3632 0.3632 0.0754 0.0754 0.3851 0.3579 0.3579 0.2310 0.2310
0.1668 0.1668 0.1839 0.1839 0.1895 0.3196 0.3135 0.2779 0.2779 0.2357
0.2631 0.2445 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.31474602
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403034.14781197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76980036
PAW double counting = 61813.65636480 -60192.29210773
entropy T*S EENTRO = 0.00395292
eigenvalues EBANDS = -2334.13578113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07993044 eV
energy without entropy = -417.08388336 energy(sigma->0) = -417.08124808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6076
total energy-change (2. order) :-0.2486894E-03 (-0.4890661E-06)
number of electron 674.0000009 magnetization -0.0059350
augmentation part 200.1980514 magnetization 0.0170255
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.656418 electrons x Angstroem
Tr[quadrupol] -14419.610385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012606 eV
added-field ion interaction -56.462871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83657E-02 rms(broyden)= 0.83652E-02
rms(prec ) = 0.84576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0598
12.5267 5.0862 2.9454 2.3434 2.0162 1.8424 1.5212 1.5212 0.6854 1.1560
1.1560 1.2849 1.2849 0.8834 0.8834 0.7793 0.6173 0.6173 0.6361 0.5260
0.5260 0.0676 0.0676 0.3315 0.3315 0.3022 0.3022 0.3904 0.3621 0.3621
0.3363 0.1651 0.1663 0.1918 0.1918 0.1821 0.1861 0.3043 0.2987 0.2349
0.2594 0.2594 0.2449 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.17681620
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403034.55625240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77004098
PAW double counting = 61813.31288550 -60191.94832272
entropy T*S EENTRO = 0.00383336
eigenvalues EBANDS = -2335.59008633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08017913 eV
energy without entropy = -417.08401249 energy(sigma->0) = -417.08145692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6386
total energy-change (2. order) : 0.8494018E-05 (-0.4315439E-06)
number of electron 674.0000009 magnetization -0.0059350
augmentation part 200.1980514 magnetization 0.0170255
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.657753 electrons x Angstroem
Tr[quadrupol] -14419.621401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012657 eV
added-field ion interaction -56.577724 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.06191108
Ewald energy TEWEN = 352977.80027297
-Hartree energ DENC = -403034.90633961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77019547
PAW double counting = 61813.00451586 -60191.64015589
entropy T*S EENTRO = 0.00372671
eigenvalues EBANDS = -2335.12493053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08017064 eV
energy without entropy = -417.08389735 energy(sigma->0) = -417.08141288
--------------------------------------------------------------------------------------------------------
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 -73.5297 2 -73.5215 3 -73.5214 4 -73.5272 5 -73.5318
6 -73.5292 7 -73.5274 8 -73.5341 9 -73.5360 10 -73.5197
11 -73.5300 12 -73.5170 13 -73.5310 14 -73.5190 15 -73.5351
16 -73.5254 17 -74.0410 18 -74.0569 19 -74.0431 20 -74.0430
21 -74.0362 22 -74.0526 23 -74.0476 24 -74.0661 25 -74.0473
26 -74.0396 27 -74.0430 28 -74.0404 29 -74.0475 30 -74.0455
31 -74.0459 32 -74.0581 33 -74.0955 34 -74.0425 35 -74.0697
36 -74.0506 37 -74.0353 38 -74.0324 39 -74.0413 40 -74.0384
41 -74.0555 42 -74.0426 43 -74.0469 44 -74.0484 45 -74.0389
46 -74.0450 47 -74.0631 48 -74.0312 49 -73.6210 50 -73.4990
51 -73.5529 52 -73.5150 53 -73.5692 54 -73.5098 55 -73.5422
56 -73.5316 57 -73.5247 58 -73.5347 59 -73.5284 60 -73.5320
61 -73.5509 62 -73.5799 63 -73.5222 64 -73.5357 65 -40.0454
66 -39.7492 67 -39.3875 68 -39.8161 69 -76.4259 70 -75.9593
71 -77.3251 72 -77.4202 73 -95.4994
E-fermi : 0.1231 XC(G=0): -5.1576 alpha+bet : -5.4678
Fermi energy: 0.1231381701
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2056 1.00000
2 -21.7403 1.00000
3 -21.0181 1.00000
4 -20.5060 1.00000
5 -11.2746 1.00000
6 -9.4866 1.00000
7 -9.0484 1.00000
8 -8.4001 1.00000
9 -8.1151 1.00000
10 -7.6505 1.00000
11 -7.6478 1.00000
12 -7.6455 1.00000
13 -7.6405 1.00000
14 -7.6363 1.00000
15 -7.6338 1.00000
16 -7.5912 1.00000
17 -7.4533 1.00000
18 -7.2625 1.00000
19 -7.0058 1.00000
20 -6.9561 1.00000
21 -6.7142 1.00000
22 -6.7133 1.00000
23 -6.7105 1.00000
24 -6.5720 1.00000
25 -6.5704 1.00000
26 -6.5679 1.00000
27 -6.5659 1.00000
28 -6.5575 1.00000
29 -6.5519 1.00000
30 -6.5492 1.00000
31 -6.5447 1.00000
32 -6.5440 1.00000
33 -6.1138 1.00000
34 -6.1089 1.00000
35 -6.1062 1.00000
36 -5.8618 1.00000
37 -5.8183 1.00000
38 -5.8136 1.00000
39 -5.8106 1.00000
40 -5.8081 1.00000
41 -5.8000 1.00000
42 -5.7990 1.00000
43 -5.7971 1.00000
44 -5.7961 1.00000
45 -5.7948 1.00000
46 -5.7920 1.00000
47 -5.7904 1.00000
48 -5.7873 1.00000
49 -5.7840 1.00000
50 -5.7832 1.00000
51 -5.7283 1.00000
52 -5.7020 1.00000
53 -5.6968 1.00000
54 -5.6598 1.00000
55 -5.6422 1.00000
56 -5.6391 1.00000
57 -5.6382 1.00000
58 -5.6358 1.00000
59 -5.6321 1.00000
60 -5.5713 1.00000
61 -5.4614 1.00000
62 -5.4467 1.00000
63 -5.4419 1.00000
64 -5.4392 1.00000
65 -5.4354 1.00000
66 -5.4241 1.00000
67 -5.3265 1.00000
68 -5.3175 1.00000
69 -5.3141 1.00000
70 -5.3137 1.00000
71 -5.3115 1.00000
72 -5.3095 1.00000
73 -4.9842 1.00000
74 -4.9735 1.00000
75 -4.9698 1.00000
76 -4.9673 1.00000
77 -4.9654 1.00000
78 -4.9627 1.00000
79 -4.9012 1.00000
80 -4.8765 1.00000
81 -4.8714 1.00000
82 -4.8409 1.00000
83 -4.8194 1.00000
84 -4.8162 1.00000
85 -4.8040 1.00000
86 -4.8007 1.00000
87 -4.7976 1.00000
88 -4.7761 1.00000
89 -4.7689 1.00000
90 -4.7655 1.00000
91 -4.7611 1.00000
92 -4.7601 1.00000
93 -4.7568 1.00000
94 -4.6964 1.00000
95 -4.5680 1.00000
96 -4.4182 1.00000
97 -4.3725 1.00000
98 -4.3558 1.00000
99 -4.3525 1.00000
100 -4.3487 1.00000
101 -4.3426 1.00000
102 -4.3159 1.00000
103 -4.3049 1.00000
104 -4.3028 1.00000
105 -4.3013 1.00000
106 -4.2952 1.00000
107 -4.2932 1.00000
108 -4.2907 1.00000
109 -4.2892 1.00000
110 -4.2864 1.00000
111 -4.2848 1.00000
112 -4.2791 1.00000
113 -4.2707 1.00000
114 -4.1823 1.00000
115 -4.1641 1.00000
116 -4.1601 1.00000
117 -4.1585 1.00000
118 -4.1567 1.00000
119 -4.1527 1.00000
120 -4.0513 1.00000
121 -3.9495 1.00000
122 -3.8980 1.00000
123 -3.8798 1.00000
124 -3.8684 1.00000
125 -3.8629 1.00000
126 -3.8585 1.00000
127 -3.8540 1.00000
128 -3.8513 1.00000
129 -3.8503 1.00000
130 -3.7971 1.00000
131 -3.7781 1.00000
132 -3.7770 1.00000
133 -3.7752 1.00000
134 -3.7361 1.00000
135 -3.7232 1.00000
136 -3.7156 1.00000
137 -3.7114 1.00000
138 -3.6996 1.00000
139 -3.6968 1.00000
140 -3.6926 1.00000
141 -3.5779 1.00000
142 -3.5674 1.00000
143 -3.5652 1.00000
144 -3.5612 1.00000
145 -3.5581 1.00000
146 -3.5510 1.00000
147 -3.5466 1.00000
148 -3.5444 1.00000
149 -3.5361 1.00000
150 -3.4352 1.00000
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153 -3.3392 1.00000
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155 -3.3299 1.00000
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158 -3.2954 1.00000
159 -3.2523 1.00000
160 -3.2444 1.00000
161 -3.2357 1.00000
162 -3.2207 1.00000
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164 -3.0791 1.00000
165 -3.0778 1.00000
166 -3.0743 1.00000
167 -3.0703 1.00000
168 -3.0627 1.00000
169 -2.9857 1.00000
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174 -2.9562 1.00000
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186 -2.8717 1.00000
187 -2.8688 1.00000
188 -2.8663 1.00000
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190 -2.8610 1.00000
191 -2.8587 1.00000
192 -2.8570 1.00000
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194 -2.8474 1.00000
195 -2.8372 1.00000
196 -2.8065 1.00000
197 -2.7492 1.00000
198 -2.7374 1.00000
199 -2.7370 1.00000
200 -2.7314 1.00000
201 -2.7280 1.00000
202 -2.7084 1.00000
203 -2.6930 1.00000
204 -2.6845 1.00000
205 -2.6674 1.00000
206 -2.6649 1.00000
207 -2.6568 1.00000
208 -2.6154 1.00000
209 -2.6037 1.00000
210 -2.5895 1.00000
211 -2.5780 1.00000
212 -2.5739 1.00000
213 -2.5619 1.00000
214 -2.5540 1.00000
215 -2.5473 1.00000
216 -2.5390 1.00000
217 -2.3658 1.00000
218 -2.2761 1.00000
219 -2.1841 1.00000
220 -2.1772 1.00000
221 -2.1701 1.00000
222 -2.1661 1.00000
223 -2.1638 1.00000
224 -2.1610 1.00000
225 -2.1119 1.00000
226 -2.1060 1.00000
227 -2.1041 1.00000
228 -2.1007 1.00000
229 -2.0964 1.00000
230 -2.0959 1.00000
231 -2.0517 1.00000
232 -2.0478 1.00000
233 -2.0408 1.00000
234 -1.9910 1.00000
235 -1.9775 1.00000
236 -1.9503 1.00000
237 -1.9068 1.00000
238 -1.9027 1.00000
239 -1.9006 1.00000
240 -1.8944 1.00000
241 -1.8914 1.00000
242 -1.8854 1.00000
243 -1.8196 1.00000
244 -1.8110 1.00000
245 -1.8082 1.00000
246 -1.8014 1.00000
247 -1.7454 1.00000
248 -1.6956 1.00000
249 -1.5418 1.00000
250 -1.5245 1.00000
251 -1.5091 1.00000
252 -1.5074 1.00000
253 -1.5054 1.00000
254 -1.4984 1.00000
255 -1.4638 1.00000
256 -1.4530 1.00000
257 -1.4386 1.00000
258 -1.4307 1.00000
259 -1.4247 1.00000
260 -1.4205 1.00000
261 -1.4197 1.00000
262 -1.4157 1.00000
263 -1.3950 1.00000
264 -1.3920 1.00000
265 -1.3893 1.00000
266 -1.3859 1.00000
267 -1.3805 1.00000
268 -1.3723 1.00000
269 -1.2328 1.00000
270 -1.2192 1.00000
271 -1.2137 1.00000
272 -1.2089 1.00000
273 -1.2025 1.00000
274 -1.1997 1.00000
275 -1.1743 1.00000
276 -1.1523 1.00000
277 -1.1493 1.00000
278 -1.1452 1.00000
279 -1.1309 1.00000
280 -1.1072 1.00000
281 -1.0991 1.00000
282 -1.0959 1.00000
283 -1.0926 1.00000
284 -1.0880 1.00000
285 -1.0681 1.00000
286 -1.0606 1.00000
287 -0.9832 1.00000
288 -0.9610 1.00000
289 -0.9451 1.00000
290 -0.9378 1.00000
291 -0.9353 1.00000
292 -0.9260 1.00000
293 -0.9225 1.00000
294 -0.9132 1.00000
295 -0.8233 1.00000
296 -0.8214 1.00000
297 -0.8204 1.00000
298 -0.6451 1.00000
299 -0.6371 1.00000
300 -0.6000 1.00000
301 -0.4231 1.00000
302 -0.4195 1.00000
303 -0.4131 1.00000
304 -0.4109 1.00000
305 -0.4083 1.00000
306 -0.4060 1.00000
307 -0.3489 1.00000
308 -0.3457 1.00000
309 -0.2797 1.00000
310 -0.2257 1.00000
311 -0.2140 1.00000
312 -0.2099 1.00000
313 -0.2048 1.00000
314 -0.1745 1.00000
315 -0.1660 1.00000
316 -0.0994 1.00000
317 -0.0730 1.00000
318 -0.0626 1.00000
319 -0.0090 1.00060
320 -0.0078 1.00067
321 -0.0065 1.00076
322 0.0992 0.85830
323 0.1060 0.77228
324 0.1521 0.08983
325 0.1531 0.08042
326 0.1560 0.05634
327 0.1601 0.02743
328 0.1611 0.02085
329 0.1642 0.00480
330 0.1688 -0.01369
331 0.1695 -0.01592
332 0.1714 -0.02113
333 0.1741 -0.02708
334 0.1818 -0.03502
335 0.1821 -0.03511
336 0.1907 -0.03338
337 0.2215 -0.00890
338 0.2220 -0.00860
339 0.2240 -0.00755
340 0.3647 -0.00000
341 0.3782 -0.00000
342 0.3843 -0.00000
343 0.3936 -0.00000
344 0.3994 -0.00000
345 0.4016 -0.00000
346 0.4039 -0.00000
347 0.4203 -0.00000
348 0.4209 -0.00000
349 0.4250 -0.00000
350 0.4264 -0.00000
351 0.4305 -0.00000
352 0.4322 -0.00000
353 0.4696 -0.00000
354 0.5163 -0.00000
355 0.7047 -0.00000
356 0.7065 -0.00000
357 0.7076 -0.00000
358 0.7348 -0.00000
359 0.7356 -0.00000
360 0.7365 -0.00000
361 0.8093 -0.00000
362 1.0660 -0.00000
363 1.0816 -0.00000
364 1.1036 -0.00000
365 2.1868 0.00000
366 2.1886 0.00000
367 2.1892 0.00000
368 2.1910 0.00000
369 2.1919 0.00000
370 2.1941 0.00000
371 2.4392 0.00000
372 2.4710 0.00000
373 2.4891 0.00000
374 2.4936 0.00000
375 2.5086 0.00000
376 2.5130 0.00000
377 2.5387 0.00000
378 2.5632 0.00000
379 2.6468 0.00000
380 2.7133 0.00000
381 2.7261 0.00000
382 2.7284 0.00000
383 2.7293 0.00000
384 2.7586 0.00000
385 2.7810 0.00000
386 2.8561 0.00000
387 2.8647 0.00000
388 2.8713 0.00000
389 3.1993 0.00000
390 3.2067 0.00000
391 3.2149 0.00000
392 3.8021 0.00000
393 3.8236 0.00000
394 3.8375 0.00000
395 3.8469 0.00000
396 3.8751 0.00000
397 3.9155 0.00000
398 4.1806 0.00000
399 4.5493 0.00000
400 4.6600 0.00000
401 4.7175 0.00000
402 4.7492 0.00000
403 4.7826 0.00000
404 4.8158 0.00000
405 4.9067 0.00000
406 5.0481 0.00000
407 5.2562 0.00000
408 5.5394 0.00000
409 5.6080 0.00000
410 5.6687 0.00000
411 5.6903 0.00000
412 5.7101 0.00000
413 5.7203 0.00000
414 5.7386 0.00000
415 5.7807 0.00000
416 5.8295 0.00000
417 6.0043 0.00000
418 6.0923 0.00000
419 6.1448 0.00000
420 6.1618 0.00000
421 6.1712 0.00000
422 6.2065 0.00000
423 6.2303 0.00000
424 6.2580 0.00000
425 6.2691 0.00000
426 6.2937 0.00000
427 6.5195 0.00000
428 6.5952 0.00000
429 6.6182 0.00000
430 6.6704 0.00000
431 6.7119 0.00000
432 6.7249 0.00000
433 6.7293 0.00000
434 6.7318 0.00000
435 6.7747 0.00000
436 6.8272 0.00000
437 6.8930 0.00000
438 7.1518 0.00000
439 7.1749 0.00000
440 7.2288 0.00000
441 7.2447 0.00000
442 7.2941 0.00000
443 7.3232 0.00000
444 7.3607 0.00000
445 7.3831 0.00000
446 7.4237 0.00000
447 7.4572 0.00000
448 7.4886 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2055 1.00000
2 -21.7403 1.00000
3 -21.0180 1.00000
4 -20.5059 1.00000
5 -11.2745 1.00000
6 -9.2476 1.00000
7 -9.0450 1.00000
8 -8.5564 1.00000
9 -8.3997 1.00000
10 -7.9486 1.00000
11 -7.9457 1.00000
12 -7.8772 1.00000
13 -7.5945 1.00000
14 -7.4549 1.00000
15 -7.2706 1.00000
16 -7.2300 1.00000
17 -7.0582 1.00000
18 -7.0572 1.00000
19 -6.9292 1.00000
20 -6.7644 1.00000
21 -6.7265 1.00000
22 -6.7223 1.00000
23 -6.7156 1.00000
24 -6.7100 1.00000
25 -6.5426 1.00000
26 -6.5414 1.00000
27 -6.4860 1.00000
28 -6.3850 1.00000
29 -6.3831 1.00000
30 -6.3467 1.00000
31 -6.3193 1.00000
32 -6.3176 1.00000
33 -6.2201 1.00000
34 -6.2132 1.00000
35 -6.1830 1.00000
36 -6.1040 1.00000
37 -6.1023 1.00000
38 -6.0911 1.00000
39 -5.9980 1.00000
40 -5.9882 1.00000
41 -5.9819 1.00000
42 -5.9587 1.00000
43 -5.9546 1.00000
44 -5.8574 1.00000
45 -5.8439 1.00000
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47 -5.7926 1.00000
48 -5.7563 1.00000
49 -5.7418 1.00000
50 -5.7147 1.00000
51 -5.6726 1.00000
52 -5.6678 1.00000
53 -5.6458 1.00000
54 -5.6345 1.00000
55 -5.6186 1.00000
56 -5.6043 1.00000
57 -5.5939 1.00000
58 -5.5912 1.00000
59 -5.5844 1.00000
60 -5.5790 1.00000
61 -5.5726 1.00000
62 -5.5651 1.00000
63 -5.5597 1.00000
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65 -5.4821 1.00000
66 -5.4614 1.00000
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78 -5.0354 1.00000
79 -5.0282 1.00000
80 -4.9259 1.00000
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86 -4.7933 1.00000
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88 -4.7022 1.00000
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90 -4.6814 1.00000
91 -4.6782 1.00000
92 -4.6404 1.00000
93 -4.6328 1.00000
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95 -4.5968 1.00000
96 -4.5827 1.00000
97 -4.5472 1.00000
98 -4.5116 1.00000
99 -4.5102 1.00000
100 -4.4561 1.00000
101 -4.4525 1.00000
102 -4.4066 1.00000
103 -4.4027 1.00000
104 -4.3873 1.00000
105 -4.3731 1.00000
106 -4.3636 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70356
E6 (eV) : -19.9337
E8 (eV) : -17.7698
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388584.02266387845.72583************ -498.69614 -134.08535 114.75698
Hartree398939.22476398375.10741************ -312.63319 -130.48690 95.81823
E(xc) -2990.99197 -2991.63545 -3010.21743 -0.72518 0.03011 0.07293
Local ************************805545.80000 790.78634 257.43644 -211.82395
n-local 306.86288 306.13958 244.71466 -0.50069 -0.37207 0.09042
augment 3336.06967 3336.01341 3451.54797 0.56763 0.16461 -0.30625
Kinetic 9853.10069 9849.68500 10187.03464 20.33699 5.06313 0.95730
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67643 -39.62407 -26.65538 0.02308 0.02271 -0.01932
-------------------------------------------------------------------------------------
Total -64.57685 -64.80915 3.31491 -0.84116 -2.22733 -0.45368
in kB -33.45449 -33.57483 1.71731 -0.43577 -1.15388 -0.23503
external pressure = -21.77 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.312E+01 -.512E+01 0.107E+04 -.314E+01 0.510E+01 -.107E+04 0.173E-01 0.196E-01 -.360E+00 0.469E-02 0.196E-02 -.191E-01
-.335E+01 0.449E+01 0.106E+04 0.331E+01 -.448E+01 -.106E+04 0.355E-01 -.140E-02 -.417E+00 0.415E-03 -.670E-02 -.198E-01
0.394E-01 0.622E+00 0.105E+04 -.736E-01 -.642E+00 -.105E+04 0.265E-01 0.211E-01 -.425E+00 0.735E-02 0.106E-02 -.228E-01
0.148E+00 0.666E+01 0.106E+04 -.183E+00 -.667E+01 -.106E+04 0.324E-01 0.142E-01 -.389E+00 0.719E-03 0.423E-03 -.194E-01
0.149E+00 -.327E+01 0.105E+04 -.155E+00 0.319E+01 -.105E+04 0.633E-02 0.853E-01 -.499E+00 -.273E-02 -.191E-02 -.194E-01
0.120E+02 0.188E+02 -.753E+03 -.118E+02 -.187E+02 0.753E+03 -.131E+00 -.382E-01 0.156E+00 0.622E-03 0.473E-02 -.530E-01
0.160E+02 -.538E+01 -.738E+03 -.161E+02 0.537E+01 0.737E+03 0.219E-01 0.778E-02 0.356E+00 0.602E-02 0.270E-02 -.524E-01
0.986E+01 0.951E+01 -.775E+03 -.986E+01 -.951E+01 0.775E+03 0.996E-02 0.249E-02 0.346E+00 0.182E-02 -.318E-03 -.526E-01
0.191E+01 -.416E+01 -.769E+03 -.194E+01 0.414E+01 0.769E+03 0.266E-01 0.218E-01 0.414E+00 0.712E-02 -.343E-02 -.508E-01
0.220E+01 0.146E+02 -.783E+03 -.219E+01 -.146E+02 0.783E+03 -.148E-01 0.259E-01 0.365E+00 0.541E-02 0.445E-02 -.515E-01
-.497E+01 -.549E+01 -.785E+03 0.498E+01 0.549E+01 0.785E+03 -.105E-01 -.652E-02 0.411E+00 0.143E-02 0.250E-02 -.488E-01
0.248E+01 0.550E+01 -.786E+03 -.248E+01 -.554E+01 0.786E+03 0.140E-01 0.419E-01 0.391E+00 -.324E-02 0.537E-02 -.504E-01
0.704E+01 -.621E+01 -.778E+03 -.703E+01 0.627E+01 0.778E+03 -.123E-01 -.603E-01 0.408E+00 0.115E-01 0.169E-02 -.507E-01
-.174E+02 -.757E+01 -.742E+03 0.174E+02 0.754E+01 0.742E+03 0.149E-01 0.271E-01 0.313E+00 -.681E-02 -.399E-02 -.511E-01
-.975E+01 0.158E+02 -.743E+03 0.979E+01 -.158E+02 0.742E+03 -.396E-01 0.113E-01 0.348E+00 -.233E-02 -.170E-02 -.538E-01
-.112E+01 -.910E+01 -.716E+03 0.115E+01 0.910E+01 0.715E+03 -.217E-01 0.730E-02 0.265E+00 -.636E-02 0.196E-02 -.526E-01
-.106E+02 0.644E+01 -.770E+03 0.106E+02 -.655E+01 0.769E+03 -.102E-01 0.107E+00 0.445E+00 -.461E-04 -.729E-02 -.530E-01
-.659E+01 -.172E+02 -.751E+03 0.657E+01 0.173E+02 0.751E+03 0.224E-01 -.975E-01 0.488E+00 -.118E-01 -.188E-04 -.497E-01
-.132E+01 -.205E+01 -.791E+03 0.131E+01 0.206E+01 0.790E+03 0.183E-01 0.679E-02 0.356E+00 -.534E-02 -.264E-02 -.512E-01
0.478E+01 -.197E+02 -.769E+03 -.479E+01 0.197E+02 0.769E+03 0.119E-01 0.372E-01 0.305E+00 -.112E-02 -.553E-03 -.521E-01
-.343E+01 0.665E+01 -.787E+03 0.344E+01 -.664E+01 0.787E+03 -.820E-02 0.151E-02 0.378E+00 0.318E-02 -.359E-02 -.525E-01
0.145E+02 0.629E+02 -.241E+04 -.150E+02 -.638E+02 0.240E+04 0.571E+00 0.941E+00 0.253E+01 -.689E-02 -.993E-04 -.985E-01
0.253E+02 0.607E+02 -.261E+04 -.253E+02 -.610E+02 0.261E+04 0.298E-01 0.268E+00 0.918E+00 -.352E-02 -.173E-02 -.788E-01
0.698E+02 0.542E+02 -.251E+04 -.704E+02 -.550E+02 0.251E+04 0.530E+00 0.759E+00 0.223E+01 -.326E-02 0.911E-03 -.807E-01
-.145E+02 0.656E+02 -.259E+04 0.146E+02 -.657E+02 0.259E+04 -.458E-01 0.133E+00 0.837E+00 0.231E-02 -.904E-02 -.874E-01
0.229E+02 -.821E+02 -.246E+04 -.227E+02 0.830E+02 0.246E+04 -.232E+00 -.818E+00 0.194E+01 -.509E-02 0.684E-02 -.867E-01
0.105E+02 -.245E+02 -.263E+04 -.106E+02 0.246E+02 0.263E+04 0.627E-01 -.343E-01 0.816E+00 0.346E-02 -.172E-02 -.772E-01
0.511E+02 -.290E+02 -.258E+04 -.515E+02 0.292E+02 0.257E+04 0.355E+00 -.228E+00 0.112E+01 0.569E-02 0.256E-02 -.727E-01
0.790E+01 0.852E+01 -.264E+04 -.791E+01 -.850E+01 0.264E+04 0.134E-01 -.269E-01 0.913E+00 0.520E-02 0.355E-03 -.706E-01
0.138E+02 0.189E+02 -.264E+04 -.138E+02 -.190E+02 0.264E+04 0.360E-01 0.117E+00 0.910E+00 -.285E-02 -.139E-02 -.720E-01
0.178E+01 0.120E+02 -.262E+04 -.184E+01 -.120E+02 0.262E+04 0.674E-01 0.413E-02 0.924E+00 0.630E-02 -.365E-02 -.748E-01
-.251E+02 0.184E+02 -.263E+04 0.251E+02 -.185E+02 0.263E+04 0.252E-01 0.766E-01 0.869E+00 0.410E-02 -.846E-02 -.791E-01
-.786E+02 0.227E+02 -.252E+04 0.792E+02 -.229E+02 0.251E+04 -.494E+00 0.237E+00 0.789E+00 0.397E-02 -.445E-02 -.909E-01
-.122E+02 -.207E+02 -.264E+04 0.123E+02 0.207E+02 0.264E+04 -.449E-01 -.336E-01 0.861E+00 -.348E-02 0.502E-02 -.702E-01
-.445E+02 -.828E+02 -.246E+04 0.450E+02 0.835E+02 0.246E+04 -.459E+00 -.550E+00 0.250E+00 -.588E-02 0.745E-02 -.869E-01
-.602E+01 -.501E+02 -.263E+04 0.604E+01 0.502E+02 0.263E+04 -.176E-01 -.812E-01 0.831E+00 -.521E-02 0.319E-02 -.769E-01
-.338E+02 -.281E+02 -.262E+04 0.338E+02 0.281E+02 0.262E+04 -.268E-01 -.212E-01 0.857E+00 0.539E-02 0.308E-02 -.735E-01
-.599E+02 0.650E+02 -.295E+03 0.650E+02 -.719E+02 0.297E+03 -.492E+01 0.655E+01 -.167E+01 0.931E-03 0.173E-03 -.199E-01
-.557E+02 -.644E+02 -.278E+03 0.600E+02 0.697E+02 0.275E+03 -.420E+01 -.506E+01 0.346E+01 0.794E-03 0.307E-02 -.138E-01
-.396E+02 0.251E+02 -.313E+03 0.471E+02 -.280E+02 0.315E+03 -.740E+01 0.296E+01 -.208E+01 -.627E-02 0.173E-02 -.139E-01
0.181E+02 -.940E+02 -.325E+03 -.184E+02 0.102E+03 0.327E+03 0.147E+00 -.805E+01 -.195E+01 -.355E-02 0.251E-02 -.867E-02
-.152E+02 -.552E+02 -.177E+04 -.247E+02 0.616E+02 0.178E+04 0.393E+02 -.634E+01 -.115E+02 -.384E-02 0.152E-01 -.108E+00
0.168E+03 0.670E+00 -.182E+04 -.202E+03 -.257E+02 0.181E+04 0.341E+02 0.250E+02 0.161E+02 -.249E-01 0.824E-02 -.618E-01
-.226E+03 0.203E+03 -.152E+04 0.256E+03 -.230E+03 0.149E+04 -.298E+02 0.275E+02 0.265E+02 0.618E-01 -.571E-01 -.801E-01
0.235E+03 -.789E+02 -.156E+04 -.281E+03 0.952E+02 0.154E+04 0.452E+02 -.162E+02 0.169E+02 -.923E-01 0.322E-01 -.514E-01
-.101E+03 -.333E+02 -.169E+04 0.103E+03 0.356E+02 0.170E+04 -.808E+00 -.284E+01 -.663E+01 0.709E-02 0.405E-02 0.657E-02
-----------------------------------------------------------------------------------------------
-.719E+02 -.241E+02 -.370E+02 0.199E-12 0.568E-13 0.330E-10 0.720E+02 0.241E+02 0.395E+02 -.599E-01 0.888E-02 -.250E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00289 6.36603 0.01789 0.001927 -0.002247 -0.012372
9.61900 8.76635 0.01499 0.000045 0.000734 -0.009334
8.23271 6.36676 0.01499 0.001131 -0.000810 -0.016501
6.84468 8.76701 0.02256 -0.000272 0.000142 -0.011518
12.38852 3.96423 0.01891 0.002872 -0.002060 -0.009942
11.00455 1.56196 0.02923 0.002355 -0.002476 -0.004809
9.61858 3.96387 0.01891 0.001410 -0.003170 -0.014048
2.68981 1.56591 0.02234 0.001725 -0.001349 -0.004875
15.16063 8.76620 0.02759 0.000680 -0.001520 -0.011566
13.77249 6.36731 0.01504 0.001414 -0.002035 -0.006979
12.38819 8.76515 0.02190 0.002632 -0.002922 -0.005073
5.45912 6.36655 0.01295 -0.000378 0.000981 -0.014950
8.23148 1.56178 0.02503 0.001653 -0.003971 -0.008812
6.84679 3.96330 0.01596 -0.000145 -0.002254 -0.020088
5.46029 1.56298 0.02595 -0.000993 -0.000690 -0.002608
4.07376 3.96396 0.01552 0.000478 -0.002362 -0.004788
12.38897 7.16126 2.31649 0.002957 0.000455 -0.007220
11.00555 4.75855 2.31217 0.005411 0.001008 -0.021322
9.62008 7.16433 2.31000 0.006430 0.001373 -0.026683
13.77596 4.76091 2.30786 0.004268 0.000555 -0.008278
11.00501 9.56166 2.32175 0.004744 0.004667 -0.009456
4.08096 2.36460 2.32320 0.014062 0.008859 0.014808
8.23560 9.56749 2.31183 0.001703 0.010929 -0.014786
12.39519 2.36056 2.32226 0.004857 0.002028 -0.010832
8.23265 4.76033 2.30534 -0.000785 -0.003750 -0.028266
6.84494 7.16172 2.30742 -0.002815 -0.000711 -0.034061
5.46030 4.75993 2.30404 -0.000254 -0.005443 -0.012573
15.16035 7.15976 2.31292 -0.000705 0.000563 -0.012906
9.61903 2.35755 2.31867 -0.003759 0.001201 -0.018154
13.77419 9.56122 2.32446 -0.000385 0.002063 -0.008048
6.84700 2.36105 2.31964 -0.002530 0.003359 -0.008241
16.54793 9.55806 2.32986 -0.002737 0.005888 -0.012320
5.46651 3.15675 4.57922 0.018211 0.010118 0.027432
4.07000 5.55516 4.55254 -0.004925 0.000139 -0.012958
2.68942 3.15512 4.57794 0.008866 0.001275 -0.011037
12.38630 5.55252 4.56678 0.005539 0.001527 -0.012922
6.84661 0.75720 4.58541 -0.002070 -0.003038 -0.009968
11.00383 7.95991 4.57762 0.002774 0.004436 -0.014256
4.07491 0.76097 4.58110 0.007419 0.014128 -0.011624
13.77545 7.96358 4.57456 0.004633 0.004864 -0.008421
9.62521 5.55526 4.55501 0.013772 0.000152 -0.053684
8.23778 3.15278 4.56423 0.002518 0.001231 -0.022425
6.84812 5.55771 4.54483 -0.000915 0.012937 -0.033170
11.01006 3.14664 4.57057 0.014944 -0.007653 -0.037941
8.23192 7.97866 4.55089 -0.002141 0.039538 -0.065701
1.30276 0.75851 4.58383 0.002333 0.011600 -0.008826
5.46071 7.95803 4.57800 -0.000172 0.017765 -0.032477
9.61936 0.75556 4.58680 0.001643 0.005227 -0.014753
6.84301 3.94702 6.83596 -0.012478 0.007941 -0.040608
5.45632 1.54427 6.88598 -0.008083 -0.015331 0.003572
4.05410 3.95050 6.84965 -0.023310 0.010008 0.007881
8.23364 1.54973 6.88276 0.006364 -0.004086 -0.025592
5.45664 6.36436 6.82616 -0.010987 0.035431 -0.046659
15.15624 8.75711 6.88878 -0.002590 0.010966 -0.007340
13.75704 6.36322 6.84313 -0.000969 0.007044 0.002519
12.38663 8.75822 6.88503 0.004902 0.000713 -0.003324
2.68301 1.54893 6.88452 0.003530 0.007474 -0.004836
12.38307 3.95325 6.87525 0.018433 0.004168 -0.009187
11.00199 1.55065 6.88806 0.012266 -0.000112 -0.011452
9.63917 3.94876 6.84160 0.046244 0.004395 -0.084515
9.61928 8.76220 6.87752 0.017214 0.034168 -0.009893
8.25544 6.39548 6.78867 0.042392 0.085252 -0.141978
6.84766 8.76123 6.88033 -0.004471 0.025998 -0.013387
11.00462 6.35744 6.87342 0.020627 0.011065 -0.012628
8.20836 4.02136 9.35130 0.225408 -0.328794 0.054512
8.18345 5.43042 8.69018 0.095041 0.193358 -0.102956
5.56781 4.87677 9.54381 0.145128 0.025684 0.014628
4.68892 6.14914 9.52552 -0.100805 0.107841 0.022843
7.61653 4.77237 9.16666 -0.537931 0.065999 -0.055746
4.68042 5.20445 9.28941 -0.071968 -0.051902 0.128614
8.60009 3.37637 11.11045 -0.052023 -0.030645 0.544971
6.48593 4.62072 11.47938 -0.791883 0.136552 0.278346
7.75347 4.18167 11.98724 0.860525 -0.464470 0.211551
-----------------------------------------------------------------------------------
total drift: 0.000098 0.000649 0.000118
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7837338934 eV
energy without entropy= -454.7874606063 energy(sigma->0) = -454.78497613
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.791
8 0.376 0.214 7.202 7.792
9 0.376 0.214 7.201 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.198 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.366 0.274 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.198 7.838
26 0.365 0.274 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.366 0.274 7.197 7.837
32 0.366 0.273 7.195 7.834
33 0.367 0.277 7.189 7.833
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.198 7.836
38 0.365 0.271 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.367 0.275 7.199 7.841
42 0.366 0.274 7.198 7.839
43 0.367 0.275 7.200 7.842
44 0.366 0.275 7.199 7.840
45 0.367 0.274 7.202 7.843
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.194 7.835
48 0.365 0.273 7.199 7.837
49 0.361 0.219 7.210 7.790
50 0.374 0.213 7.207 7.794
51 0.365 0.212 7.210 7.787
52 0.375 0.214 7.206 7.795
53 0.368 0.216 7.214 7.798
54 0.375 0.214 7.205 7.794
55 0.376 0.216 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.215 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.376 0.215 7.202 7.793
60 0.377 0.217 7.216 7.810
61 0.377 0.217 7.201 7.795
62 0.385 0.228 7.226 7.840
63 0.375 0.215 7.204 7.794
64 0.376 0.216 7.203 7.795
65 1.175 0.674 0.366 2.215
66 1.175 0.691 0.354 2.219
67 1.162 0.650 0.353 2.166
68 1.182 0.634 0.354 2.170
69 0.149 0.640 0.000 0.789
70 0.147 0.639 0.000 0.787
71 0.155 0.623 0.000 0.778
72 0.155 0.625 0.000 0.780
73 0.520 0.703 0.110 1.334
--------------------------------------------------
tot 29.52 21.52 462.41 513.44
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 0.001 0.001
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 -0.001 -0.000 -0.001
72 -0.000 -0.001 -0.000 -0.001
73 -0.000 -0.004 -0.000 -0.004
--------------------------------------------------
tot 0.00 -0.01 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): 6596.579
User time (sec): 5116.750
System time (sec): 1479.829
Elapsed time (sec): 6599.847
Maximum memory used (kb): 216184.
Average memory used (kb): N/A
Minor page faults: 157794
Major page faults: 0
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